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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Apoptosis related,Autophagy,Bcl-2,Mitophagy

>  <Form> (1)
free base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://selleckchem.com/products/ABT-737.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

>  <Name> (2)
Linifanib (ABT-869)

>  <Synonyms> (2)
AL39324,RG3635

>  <Target> (2)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (2)
free base

>  <CAS> (2)
796967-16-3

>  <URL> (2)
http://selleckchem.com/products/ABT-869.html

$$$$
ABT-888(Veliparib).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

>  <Name> (3)
Veliparib (ABT-888)

>  <Synonyms> (3)
NSC 737664

>  <Target> (3)
Apoptosis related,Autophagy,PARP

>  <Form> (3)
free base

>  <CAS> (3)
912444-00-9

>  <URL> (3)
http://selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 18 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 10 28  1  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 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
>  <Mol_ID> (4)
5

>  <Formula> (4)
C27H32ClN5O5

>  <MolWeight> (4)
542.02648

>  <Cat> (4)
S1006

>  <Name> (4)
Saracatinib (AZD0530)

>  <Synonyms> (4)
N/A

>  <Target> (4)
Autophagy,EGFR,Src

>  <Form> (4)
free base

>  <CAS> (4)
379231-04-6

>  <URL> (4)
http://selleckchem.com/products/AZD0530.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 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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    2.4333    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
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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (5)
8

>  <Formula> (5)
C19H25BN4O4

>  <MolWeight> (5)
384.2372

>  <Cat> (5)
S1013

>  <Name> (5)
Bortezomib (PS-341)

>  <Synonyms> (5)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (5)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (5)
Free Base

>  <CAS> (5)
179324-69-7

>  <URL> (5)
http://selleckchem.com/products/Bortezomib.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.2695    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    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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  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
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 10  5  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
 14 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
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  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (6)
10

>  <Formula> (6)
C25H27FN4O3

>  <MolWeight> (6)
450.5052832

>  <Cat> (6)
S1017

>  <Name> (6)
Cediranib (AZD2171)

>  <Synonyms> (6)
NSC-732208

>  <Target> (6)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (6)
free base

>  <CAS> (6)
288383-20-0

>  <URL> (6)
http://selleckchem.com/products/Cediranib.html

$$$$
Dasatinib.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
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   10.9996    4.1976    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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 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
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 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 18  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 28 29  2  0  0  0  0
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 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (7)
12

>  <Formula> (7)
C22H26ClN7O2S

>  <MolWeight> (7)
488.00554

>  <Cat> (7)
S1021

>  <Name> (7)
Dasatinib (BMS-354825)

>  <Synonyms> (7)
BMS-354825

>  <Target> (7)
Apoptosis related,Autophagy,Bcr-Abl,c-Kit,Src

>  <Form> (7)
free base

>  <CAS> (7)
302962-49-8

>  <URL> (7)
http://selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 71 74  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (8)
13

>  <Formula> (8)
C53H84NO14P

>  <MolWeight> (8)
990.206121

>  <Cat> (8)
S1022

>  <Name> (8)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (8)
AP23573

>  <Target> (8)
FKBP,mTOR

>  <Form> (8)
free base

>  <CAS> (8)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (9)
15

>  <Formula> (9)
C22H24ClFN4O3

>  <MolWeight> (9)
446.9023632

>  <Cat> (9)
S1025

>  <Name> (9)
Gefitinib (ZD1839)

>  <Synonyms> (9)
Iressa,ZD1839

>  <Target> (9)
Apoptosis related,Autophagy,EGFR

>  <Form> (9)
free base

>  <CAS> (9)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (10)
16

>  <Formula> (10)
C30H35N7O4S

>  <MolWeight> (10)
589.7084

>  <Cat> (10)
S1026

>  <Name> (10)
Imatinib (STI571) Mesylate

>  <Synonyms> (10)
Gleevec, Glivec, CGP-57148B,STI571

>  <Target> (10)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (10)
Mesylate

>  <CAS> (10)
220127-57-1

>  <URL> (10)
http://selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (11)
17

>  <Formula> (11)
C43H42ClFN4O10S3

>  <MolWeight> (11)
925.4607832

>  <Cat> (11)
S1028

>  <Name> (11)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (11)
GW-572016

>  <Target> (11)
EGFR,HER2

>  <Form> (11)
Ditosylat

>  <CAS> (11)
388082-77-7

>  <URL> (11)
http://selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (12)
19

>  <Formula> (12)
C21H23N3O2

>  <MolWeight> (12)
349.42622

>  <Cat> (12)
S1030

>  <Name> (12)
Panobinostat (LBH589)

>  <Synonyms> (12)
NVP-LBH589

>  <Target> (12)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (12)
Free Base

>  <CAS> (12)
404950-80-7

>  <URL> (12)
http://selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (13)
21

>  <Formula> (13)
C28H22F3N7O

>  <MolWeight> (13)
529.5157896

>  <Cat> (13)
S1033

>  <Name> (13)
Nilotinib (AMN-107)

>  <Synonyms> (13)
AMN-107

>  <Target> (13)
AMPK,Autophagy,Bcr-Abl

>  <Form> (13)
free base

>  <CAS> (13)
641571-10-0

>  <URL> (13)
http://selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (14)
22

>  <Formula> (14)
C21H24ClN7O2S

>  <MolWeight> (14)
473.97896

>  <Cat> (14)
S1035

>  <Name> (14)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (14)
GW786034 HCl

>  <Target> (14)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (14)
Hydrochloride

>  <CAS> (14)
635702-64-6

>  <URL> (14)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (15)
23

>  <Formula> (15)
C16H14F3IN2O4

>  <MolWeight> (15)
482.1930396

>  <Cat> (15)
S1036

>  <Name> (15)
Mirdametinib (PD0325901)

>  <Synonyms> (15)
N/A

>  <Target> (15)
MEK

>  <Form> (15)
free base

>  <CAS> (15)
391210-10-9

>  <URL> (15)
http://selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (16)
25

>  <Formula> (16)
C18H20N2O3

>  <MolWeight> (16)
312.363

>  <Cat> (16)
S2244

>  <Name> (16)
AR-42

>  <Synonyms> (16)
HDAC-42

>  <Target> (16)
HDAC

>  <Form> (16)
free base

>  <CAS> (16)
935881-37-1

>  <URL> (16)
http://selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/04122410062D

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 10  2  1  0  0  0  0
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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (17)
26

>  <Formula> (17)
C19H16N4O3

>  <MolWeight> (17)
348.35534

>  <Cat> (17)
S1038

>  <Name> (17)
PI-103

>  <Synonyms> (17)
N/A

>  <Target> (17)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (17)
free base

>  <CAS> (17)
371935-74-9

>  <URL> (17)
http://selleckchem.com/products/PI-103.html

$$$$
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   10.8825    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 20  1  6  0  0  0
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 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 25  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
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 46 47  2  0  0  0  0
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 50 51  1  0  0  0  0
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 23 58  1  0  0  0  0
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M  END
>  <Mol_ID> (18)
27

>  <Formula> (18)
C51H79NO13

>  <MolWeight> (18)
914.17186

>  <Cat> (18)
S1039

>  <Name> (18)
Rapamycin (AY-22989)

>  <Synonyms> (18)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (18)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (18)
free base

>  <CAS> (18)
53123-88-9

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

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (19)
28

>  <Formula> (19)
C28H24ClF3N4O6S

>  <MolWeight> (19)
637.0265696

>  <Cat> (19)
S1040

>  <Name> (19)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (19)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (19)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (19)
Tosylate

>  <CAS> (19)
475207-59-1

>  <URL> (19)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (20)
29

>  <Formula> (20)
C15H13N3S

>  <MolWeight> (20)
267.34882

>  <Cat> (20)
S1041

>  <Name> (20)
STF-62247

>  <Synonyms> (20)
N/A

>  <Target> (20)
Autophagy

>  <Form> (20)
free base

>  <CAS> (20)
315702-99-9

>  <URL> (20)
http://selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/04122410062D

 38 39  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 30 31  1  0  0  0  0
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 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (21)
30

>  <Formula> (21)
C26H33FN4O7

>  <MolWeight> (21)
532.5612232

>  <Cat> (21)
S1042

>  <Name> (21)
Sunitinib (SU11248) malate

>  <Synonyms> (21)
N/A

>  <Target> (21)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (21)
Malate

>  <CAS> (21)
341031-54-7

>  <URL> (21)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (22)
31

>  <Formula> (22)
C14H20N2O3

>  <MolWeight> (22)
264.3202

>  <Cat> (22)
S1047

>  <Name> (22)
Vorinostat (SAHA)

>  <Synonyms> (22)
SAHA,MK0683, Suberoylanilide hydroxamic acid, Zolinza

>  <Target> (22)
Autophagy,HDAC,HPV

>  <Form> (22)
free base

>  <CAS> (22)
149647-78-9

>  <URL> (22)
http://selleckchem.com/products/Vorinostat-saha.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.7875    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9895    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8149    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
  7 21  1  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  1  0  0  0  0
 25 21  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (23)
32

>  <Formula> (23)
C23H28N8OS

>  <MolWeight> (23)
464.58642

>  <Cat> (23)
S1048

>  <Name> (23)
Tozasertib

>  <Synonyms> (23)
VX-680, MK-0457

>  <Target> (23)
Aurora Kinase,Autophagy,Bcr-Abl,FLT3

>  <Form> (23)
free base

>  <CAS> (23)
639089-54-6

>  <URL> (23)
http://selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04122410062D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (24)
33

>  <Formula> (24)
C14H23Cl2N3O

>  <MolWeight> (24)
320.25792

>  <Cat> (24)
S1049

>  <Name> (24)
Y-27632 2HCl

>  <Synonyms> (24)
N/A

>  <Target> (24)
Autophagy,ROCK

>  <Form> (24)
Dihydrochloride

>  <CAS> (24)
129830-38-2

>  <URL> (24)
http://selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  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  0  0  0  0
 10 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
 15 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (25)
34

>  <Formula> (25)
C19H20N4O2S2

>  <MolWeight> (25)
400.5177

>  <Cat> (25)
S1052

>  <Name> (25)
Elesclomol (STA-4783)

>  <Synonyms> (25)
N/A

>  <Target> (25)
Apoptosis related,HSP (HSP90)

>  <Form> (25)
free base

>  <CAS> (25)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   13.3073    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (26)
35

>  <Formula> (26)
C21H20N4O3

>  <MolWeight> (26)
376.4085

>  <Cat> (26)
S1053

>  <Name> (26)
Entinostat (MS-275)

>  <Synonyms> (26)
SNDX-275

>  <Target> (26)
Apoptosis related,Autophagy,HDAC

>  <Form> (26)
free base

>  <CAS> (26)
209783-80-2

>  <URL> (26)
http://selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (27)
36

>  <Formula> (27)
C32H29N5O2

>  <MolWeight> (27)
515.60496

>  <Cat> (27)
S1055

>  <Name> (27)
Enzastaurin (LY317615)

>  <Synonyms> (27)
N/A

>  <Target> (27)
PKC

>  <Form> (27)
free base

>  <CAS> (27)
170364-57-5

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

$$$$
1.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (28)
37

>  <Formula> (28)
C21H23N3O4S

>  <MolWeight> (28)
413.49002

>  <Cat> (28)
S1057

>  <Name> (28)
Obatoclax Mesylate (GX15-070)

>  <Synonyms> (28)
N/A

>  <Target> (28)
Autophagy,Bcl-2

>  <Form> (28)
Mesylate

>  <CAS> (28)
803712-79-0

>  <URL> (28)
http://selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/04122410062D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
38

>  <Formula> (29)
C24H23FN4O3

>  <MolWeight> (29)
434.4628232

>  <Cat> (29)
S1060

>  <Name> (29)
Olaparib (AZD2281)

>  <Synonyms> (29)
Ku-0059436

>  <Target> (29)
Autophagy,Mitophagy,PARP

>  <Form> (29)
free base

>  <CAS> (29)
763113-22-0

>  <URL> (29)
http://selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (30)
39

>  <Formula> (30)
C30H30Cl2N4O4

>  <MolWeight> (30)
581.4896

>  <Cat> (30)
S1061

>  <Name> (30)
Nutlin-3

>  <Synonyms> (30)
N/A

>  <Target> (30)
E3 Ligase ,MDM2/MDMX

>  <Form> (30)
free base

>  <CAS> (30)
890090-75-2

>  <URL> (30)
http://selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (31)
41

>  <Formula> (31)
C23H27N7O3S2

>  <MolWeight> (31)
513.63558

>  <Cat> (31)
S1065

>  <Name> (31)
Pictilisib (GDC-0941)

>  <Synonyms> (31)
RG7321

>  <Target> (31)
Apoptosis related,Autophagy,PI3K

>  <Form> (31)
free base

>  <CAS> (31)
957054-30-7

>  <URL> (31)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (32)
42

>  <Formula> (32)
C22H16N4O3

>  <MolWeight> (32)
384.38744

>  <Cat> (32)
S1067

>  <Name> (32)
SB431542

>  <Synonyms> (32)
N/A

>  <Target> (32)
TGF-beta/Smad

>  <Form> (32)
free base

>  <CAS> (32)
301836-41-9

>  <URL> (32)
http://selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/04122410062D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (33)
43

>  <Formula> (33)
C26H31N3O5

>  <MolWeight> (33)
465.54144

>  <Cat> (33)
S1069

>  <Name> (33)
Luminespib (NVP-AUY922)

>  <Synonyms> (33)
AUY-922, VER-52296

>  <Target> (33)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (33)
free base

>  <CAS> (33)
747412-49-3

>  <URL> (33)
http://selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (34)
44

>  <Formula> (34)
C19H21F2N7O2

>  <MolWeight> (34)
417.4125464

>  <Cat> (34)
S1072

>  <Name> (34)
ZSTK474

>  <Synonyms> (34)
N/A

>  <Target> (34)
PI3K

>  <Form> (34)
free base

>  <CAS> (34)
475110-96-4

>  <URL> (34)
http://selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
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M  END
>  <Mol_ID> (35)
45

>  <Formula> (35)
C19H12Cl2N2O2

>  <MolWeight> (35)
371.21678

>  <Cat> (35)
S1075

>  <Name> (35)
SB216763

>  <Synonyms> (35)
N/A

>  <Target> (35)
Autophagy,GSK-3

>  <Form> (35)
free base

>  <CAS> (35)
280744-09-4

>  <URL> (35)
http://selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (36)
46

>  <Formula> (36)
C21H16FN3OS

>  <MolWeight> (36)
377.4346432

>  <Cat> (36)
S1076

>  <Name> (36)
Adezmapimod (SB203580)

>  <Synonyms> (36)
RWJ 64809, PB 203580

>  <Target> (36)
Mitophagy,p38 MAPK

>  <Form> (36)
Free Base

>  <CAS> (36)
152121-47-6

>  <URL> (36)
http://selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
47

>  <Formula> (37)
C20H14FN3O

>  <MolWeight> (37)
331.3430632

>  <Cat> (37)
S1077

>  <Name> (37)
SB202190 (FHPI)

>  <Synonyms> (37)
N/A

>  <Target> (37)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (37)
free base

>  <CAS> (37)
152121-30-7

>  <URL> (37)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (38)
48

>  <Formula> (38)
C25H23Cl2N5O

>  <MolWeight> (38)
480.38902

>  <Cat> (38)
S1078

>  <Name> (38)
MK-2206 2HCl

>  <Synonyms> (38)
N/A

>  <Target> (38)
Akt,Apoptosis related,Autophagy

>  <Form> (38)
Dihydrochloride

>  <CAS> (38)
1032350-13-2

>  <URL> (38)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 18 11  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (39)
49

>  <Formula> (39)
C28H30ClN5O4S

>  <MolWeight> (39)
568.0869

>  <Cat> (39)
S1080

>  <Name> (39)
SU11274

>  <Synonyms> (39)
PKI-SU11274

>  <Target> (39)
Apoptosis related,Autophagy,c-Met

>  <Form> (39)
free base

>  <CAS> (39)
658084-23-2

>  <URL> (39)
http://selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (40)
50

>  <Formula> (40)
C19H14Cl2N2O3S

>  <MolWeight> (40)
421.29706

>  <Cat> (40)
S1082

>  <Name> (40)
Vismodegib (GDC-0449)

>  <Synonyms> (40)
GDC-0449

>  <Target> (40)
Hedgehog/Smoothened

>  <Form> (40)
free base

>  <CAS> (40)
879085-55-9

>  <URL> (40)
http://selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (41)
51

>  <Formula> (41)
C19H19FN4O3

>  <MolWeight> (41)
370.3775632

>  <Cat> (41)
S1084

>  <Name> (41)
Brivanib (BMS-540215)

>  <Synonyms> (41)
N/A

>  <Target> (41)
FGFR,VEGFR

>  <Form> (41)
free base

>  <CAS> (41)
649735-46-6

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

$$$$
untitled.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (42)
52

>  <Formula> (42)
C15H14N2O4S

>  <MolWeight> (42)
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>  <Cat> (42)
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>  <Name> (42)
Belinostat (PXD101)

>  <Synonyms> (42)
PXD101,NSC726630, PX-105684

>  <Target> (42)
Autophagy,HDAC

>  <Form> (42)
free base

>  <CAS> (42)
866323-14-0

>  <URL> (42)
http://selleckchem.com/products/Belinostat.html

$$$$
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>  <Mol_ID> (43)
53

>  <Formula> (43)
C7H5IN2O3

>  <MolWeight> (43)
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>  <Name> (43)
Iniparib (BSI-201)

>  <Synonyms> (43)
NSC-746045, IND-71677

>  <Target> (43)
PARP

>  <Form> (43)
free base

>  <CAS> (43)
160003-66-7

>  <URL> (43)
http://selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (44)
54

>  <Formula> (44)
C28H31N5O

>  <MolWeight> (44)
453.57864

>  <Cat> (44)
S1088

>  <Name> (44)
NVP-ADW742

>  <Synonyms> (44)
GSK 552602A, ADW742

>  <Target> (44)
IGF-1R

>  <Form> (44)
Free Base

>  <CAS> (44)
475488-23-4

>  <URL> (44)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (45)
55

>  <Formula> (45)
C21H23N3O5

>  <MolWeight> (45)
397.42442

>  <Cat> (45)
S1090

>  <Name> (45)
Abexinostat (PCI-24781)

>  <Synonyms> (45)
CRA-024781

>  <Target> (45)
HDAC

>  <Form> (45)
free base

>  <CAS> (45)
783355-60-2

>  <URL> (45)
http://selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (46)
56

>  <Formula> (46)
C21H17NO3S2

>  <MolWeight> (46)
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>  <Cat> (46)
S1092

>  <Name> (46)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (46)
N/A

>  <Target> (46)
ATM/ATR,Autophagy,ULK

>  <Form> (46)
free base

>  <CAS> (46)
587871-26-9

>  <URL> (46)
http://selleckchem.com/products/KU-55933.html

$$$$
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>  <Mol_ID> (47)
57

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S1093

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GSK1904529A

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IGF-1R

>  <Form> (47)
free base

>  <CAS> (47)
1089283-49-7

>  <URL> (47)
http://selleckchem.com/products/GSK1904529A.html

$$$$
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>  <Mol_ID> (48)
59

>  <Formula> (48)
C22H25N3O3

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>  <Name> (48)
Dacinostat (LAQ824)

>  <Synonyms> (48)
NVP-LAQ824

>  <Target> (48)
HDAC,p21

>  <Form> (48)
free base

>  <CAS> (48)
404951-53-7

>  <URL> (48)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

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>  <Mol_ID> (49)
60

>  <Formula> (49)
C19H21FN3O5P

>  <MolWeight> (49)
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>  <Cat> (49)
S1098

>  <Name> (49)
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>  <Synonyms> (49)
PF-01367338

>  <Target> (49)
PARP

>  <Form> (49)
Phosphate

>  <CAS> (49)
459868-92-9

>  <URL> (49)
http://selleckchem.com/products/AG-014699.html

$$$$
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869363-13-3

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>  <Formula> (51)
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>  <Synonyms> (51)
N/A

>  <Target> (51)
Aurora Kinase

>  <Form> (51)
free base

>  <CAS> (51)
331771-20-1

>  <URL> (51)
http://selleckchem.com/products/ZM-447439.html

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>  <Formula> (52)
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>  <Synonyms> (52)
SF 1101, NSC 697286

>  <Target> (52)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (52)
free base

>  <CAS> (52)
154447-36-6

>  <URL> (52)
http://selleckchem.com/products/LY294002.html

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>  <Mol_ID> (53)
67

>  <Formula> (53)
C26H19F3N4O

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>  <Cat> (53)
S1106

>  <Name> (53)
OSU-03012 (AR-12)

>  <Synonyms> (53)
N/A

>  <Target> (53)
PDPK1

>  <Form> (53)
free base

>  <CAS> (53)
742112-33-0

>  <URL> (53)
http://selleckchem.com/products/OSU-03012.html

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M  END
>  <Mol_ID> (54)
69

>  <Formula> (54)
C26H30N6O3

>  <MolWeight> (54)
474.5548

>  <Cat> (54)
S1107

>  <Name> (54)
Danusertib (PHA-739358)

>  <Synonyms> (54)
N/A

>  <Target> (54)
Apoptosis related,Aurora Kinase,Autophagy,Bcr-Abl,c-RET,FGFR,Trk receptor

>  <Form> (54)
free base

>  <CAS> (54)
827318-97-8

>  <URL> (54)
http://selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (55)
70

>  <Formula> (55)
C28H39N7O3

>  <MolWeight> (55)
521.65436

>  <Cat> (55)
S1109

>  <Name> (55)
BI 2536

>  <Synonyms> (55)
N/A

>  <Target> (55)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Myc,PLK

>  <Form> (55)
free base

>  <CAS> (55)
755038-02-9

>  <URL> (55)
http://selleckchem.com/products/BI-2536.html

$$$$
Everolimus.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (56)
74

>  <Formula> (56)
C53H83NO14

>  <MolWeight> (56)
958.22442

>  <Cat> (56)
S1120

>  <Name> (56)
Everolimus (RAD001)

>  <Synonyms> (56)
RAD001,SDZ-RAD, Afinitor

>  <Target> (56)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (56)
free base

>  <CAS> (56)
159351-69-6

>  <URL> (56)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (57)
76

>  <Formula> (57)
C23H20N6O

>  <MolWeight> (57)
396.4445

>  <Cat> (57)
S1122

>  <Name> (57)
Mocetinostat (MGCD0103)

>  <Synonyms> (57)
MG0103

>  <Target> (57)
Apoptosis related,Autophagy,HDAC

>  <Form> (57)
free base

>  <CAS> (57)
726169-73-9

>  <URL> (57)
http://selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (58)
77

>  <Formula> (58)
C25H24ClN7OS

>  <MolWeight> (58)
506.02236

>  <Cat> (58)
S1129

>  <Name> (58)
SRT1720 HCl

>  <Synonyms> (58)
N/A

>  <Target> (58)
Autophagy,Sirtuin

>  <Form> (58)
Hydrochloride

>  <CAS> (58)
1001645-58-4

>  <URL> (58)
http://selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/04122410062D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (59)
78

>  <Formula> (59)
C7H8N2O

>  <MolWeight> (59)
136.15122

>  <Cat> (59)
S1132

>  <Name> (59)
3-Aminobenzamide

>  <Synonyms> (59)
3-ABA , 3-amino Benzamide, 3-AB

>  <Target> (59)
Apoptosis related,PARP

>  <Form> (59)
free base

>  <CAS> (59)
3544-24-9

>  <URL> (59)
https://www.selleckchem.com/products/3-aminobenzamide.html

$$$$
mln8237.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (60)
79

>  <Formula> (60)
C27H20ClFN4O4

>  <MolWeight> (60)
518.9235032

>  <Cat> (60)
S1133

>  <Name> (60)
Alisertib (MLN8237)

>  <Synonyms> (60)
N/A

>  <Target> (60)
Apoptosis related,Aurora Kinase,Autophagy

>  <Form> (60)
free base

>  <CAS> (60)
1028486-01-2

>  <URL> (60)
http://selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/04122410062D

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   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 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
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (61)
81

>  <Formula> (61)
C19H23N7O2

>  <MolWeight> (61)
381.43162

>  <Cat> (61)
S1134

>  <Name> (61)
AT9283

>  <Synonyms> (61)
N/A

>  <Target> (61)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (61)
free base

>  <CAS> (61)
896466-04-9

>  <URL> (61)
http://selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    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    8.4000    0.0000 C   0  0  2  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
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    6.0622    5.6000    0.0000 C   0  0  1  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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    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 14 15  1  0  0  0  0
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 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
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  3 42  2  0  0  0  0
 17 18  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
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (62)
83

>  <Formula> (62)
C31H43N3O8

>  <MolWeight> (62)
585.68842

>  <Cat> (62)
S1141

>  <Name> (62)
Tanespimycin (17-AAG)

>  <Synonyms> (62)
CP127374, NSC-330507, KOS 953

>  <Target> (62)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (62)
free base

>  <CAS> (62)
75747-14-7

>  <URL> (62)
http://selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   -7.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -8.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1999   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999  -10.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2999   -9.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999  -11.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -10.6219    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
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  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  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (63)
84

>  <Formula> (63)
C22H24FN5O4

>  <MolWeight> (63)
441.4554632

>  <Cat> (63)
S1138

>  <Name> (63)
Brivanib Alaninate (BMS-582664)

>  <Synonyms> (63)
N/A

>  <Target> (63)
FGFR,VEGFR

>  <Form> (63)
Alaninate

>  <CAS> (63)
649735-63-7

>  <URL> (63)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/04122410062D

 45 45  0  0  0  0  0  0  0  0999 V2000
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    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3825   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  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
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  2  0  0  0  0
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  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  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
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (64)
85

>  <Formula> (64)
C32H49ClN4O8

>  <MolWeight> (64)
653.20646

>  <Cat> (64)
S1142

>  <Name> (64)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (64)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (64)
HSP (HSP90)

>  <Form> (64)
Hydrochloride

>  <CAS> (64)
467214-21-7

>  <URL> (64)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (65)
88

>  <Formula> (65)
C17H24N4O2S2

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>  <Name> (65)
SNS-032 (BMS-387032)

>  <Synonyms> (65)
N/A

>  <Target> (65)
Apoptosis related,CDK

>  <Form> (65)
free base

>  <CAS> (65)
345627-80-7

>  <URL> (65)
http://selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (66)
89

>  <Formula> (66)
C26H30FN7O3

>  <MolWeight> (66)
507.5599032

>  <Cat> (66)
S1147

>  <Name> (66)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (66)
AZD2811, INH-34, Barasertib-HQPA , Defosbarasertib

>  <Target> (66)
Aurora Kinase

>  <Form> (66)
free base

>  <CAS> (66)
722544-51-6

>  <URL> (66)
http://selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (67)
90

>  <Formula> (67)
C43H53NO14

>  <MolWeight> (67)
807.87922

>  <Cat> (67)
S1148

>  <Name> (67)
Docetaxel (RP56976)

>  <Synonyms> (67)
NSC 628503,RP56976

>  <Target> (67)
Microtubule Associated

>  <Form> (67)
Free Base

>  <CAS> (67)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/04122410062D

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91

>  <Formula> (68)
C47H51NO14

>  <MolWeight> (68)
853.90614

>  <Cat> (68)
S1150

>  <Name> (68)
Paclitaxel (NSC 125973)

>  <Synonyms> (68)
PTX, Taxol, Onxal, Abraxane,NSC 125973

>  <Target> (68)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Microtubule Associated

>  <Form> (68)
free base

>  <CAS> (68)
33069-62-4

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

$$$$
untitled.cdx
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>  <Mol_ID> (69)
93

>  <Formula> (69)
C19H26N6O

>  <MolWeight> (69)
354.44934

>  <Cat> (69)
S1153

>  <Name> (69)
Roscovitine (CYC202)

>  <Synonyms> (69)
Seliciclib, R-roscovitine

>  <Target> (69)
CDK

>  <Form> (69)
free base

>  <CAS> (69)
186692-46-6

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

$$$$
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csChFnd80/04122410062D

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>  <Mol_ID> (70)
94

>  <Formula> (70)
C16H15NO7S

>  <MolWeight> (70)
365.3578

>  <Cat> (70)
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>  <Name> (70)
S3I-201

>  <Synonyms> (70)
NSC 74859

>  <Target> (70)
STAT

>  <Form> (70)
free base

>  <CAS> (70)
501919-59-1

>  <URL> (70)
http://selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/04122410062D

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>  <Cat> (71)
S1156

>  <Name> (71)
Capecitabine?(RO 09-1978)

>  <Synonyms> (71)
RO 09-1978

>  <Target> (71)
Apoptosis related,DNA/RNA Synthesis

>  <Form> (71)
free base

>  <CAS> (71)
154361-50-9

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

$$$$
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csChFnd80/04122410062D

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96

>  <Formula> (72)
C18H17N3O4S

>  <MolWeight> (72)
371.41028

>  <Cat> (72)
S1165

>  <Name> (72)
ABT-751 (E7010)

>  <Synonyms> (72)
N/A

>  <Target> (72)
Microtubule Associated

>  <Form> (72)
free base

>  <CAS> (72)
141430-65-1

>  <URL> (72)
http://selleckchem.com/products/ABT-751.html

$$$$
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csChFnd80/04122410062D

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>  <Mol_ID> (73)
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>  <Formula> (73)
C21H24N4O2

>  <MolWeight> (73)
364.44086

>  <Cat> (73)
S1169

>  <Name> (73)
TGX-221

>  <Synonyms> (73)
N/A

>  <Target> (73)
PI3K

>  <Form> (73)
free base

>  <CAS> (73)
663619-89-4

>  <URL> (73)
http://selleckchem.com/products/TGX-221.html

$$$$
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csChFnd80/04122410062D

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>  <Mol_ID> (74)
100

>  <Formula> (74)
C18H20N6OS

>  <MolWeight> (74)
368.456

>  <Cat> (74)
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>  <Name> (74)
CYC116

>  <Synonyms> (74)
N/A

>  <Target> (74)
Aurora Kinase,VEGFR

>  <Form> (74)
free base

>  <CAS> (74)
693228-63-6

>  <URL> (74)
http://selleckchem.com/products/CYC116.html

$$$$
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>  <Formula> (75)
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>  <MolWeight> (75)
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>  <Cat> (75)
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>  <Name> (75)
Serdemetan (JNJ-26854165)

>  <Synonyms> (75)
N/A

>  <Target> (75)
E3 Ligase ,p53

>  <Form> (75)
free base

>  <CAS> (75)
881202-45-5

>  <URL> (75)
http://selleckchem.com/products/JNJ-26854165.html

$$$$
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>  <Mol_ID> (76)
103

>  <Formula> (76)
C14H15ClN6O

>  <MolWeight> (76)
318.7615

>  <Cat> (76)
S1175

>  <Name> (76)
BIIB021

>  <Synonyms> (76)
CNF2024

>  <Target> (76)
HSP (HSP90)

>  <Form> (76)
free base

>  <CAS> (76)
848695-25-0

>  <URL> (76)
http://selleckchem.com/products/BIIB021.html

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NPI2358.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (77)
104

>  <Formula> (77)
C19H20N4O2

>  <MolWeight> (77)
336.3877

>  <Cat> (77)
S1176

>  <Name> (77)
Plinabulin (NPI-2358)

>  <Synonyms> (77)
N/A

>  <Target> (77)
Microtubule Associated,VDA

>  <Form> (77)
free base

>  <CAS> (77)
714272-27-2

>  <URL> (77)
http://selleckchem.com/products/NPI-2358.html

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>  <Mol_ID> (78)
105

>  <Formula> (78)
C16H13NO3

>  <MolWeight> (78)
267.27932

>  <Cat> (78)
S1177

>  <Name> (78)
PD98059

>  <Synonyms> (78)
N/A

>  <Target> (78)
AhR,MEK

>  <Form> (78)
free base

>  <CAS> (78)
167869-21-8

>  <URL> (78)
http://selleckchem.com/products/PD-98059.html

$$$$
BAY 73-4506.cdx
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>  <Mol_ID> (79)
106

>  <Formula> (79)
C21H15ClF4N4O3

>  <MolWeight> (79)
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>  <Cat> (79)
S1178

>  <Name> (79)
Regorafenib (BAY 73-4506)

>  <Synonyms> (79)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (79)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (79)
free base

>  <CAS> (79)
755037-03-7

>  <URL> (79)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
XAV-939.cdx
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>  <Mol_ID> (80)
108

>  <Formula> (80)
C14H11F3N2OS

>  <MolWeight> (80)
312.3101496

>  <Cat> (80)
S1180

>  <Name> (80)
XAV-939

>  <Synonyms> (80)
NVP-XAV939

>  <Target> (80)
PARP,Wnt/beta-catenin

>  <Form> (80)
free base

>  <CAS> (80)
284028-89-3

>  <URL> (80)
http://selleckchem.com/products/XAV-939.html

$$$$
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (81)
109

>  <Formula> (81)
C21H25N7

>  <MolWeight> (81)
375.4701

>  <Cat> (81)
S1181

>  <Name> (81)
ENMD-2076

>  <Synonyms> (81)
N/A

>  <Target> (81)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (81)
Tartaric Acid

>  <CAS> (81)
934353-76-1

>  <URL> (81)
http://selleckchem.com/products/enmd-2076.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (82)
110

>  <Formula> (82)
C35H46FN5O9S

>  <MolWeight> (82)
731.8312432

>  <Cat> (82)
S1183

>  <Name> (82)
Danoprevir (ITMN-191)

>  <Synonyms> (82)
RG7227

>  <Target> (82)
COVID-19,HCV Protease

>  <Form> (82)
free base

>  <CAS> (82)
850876-88-9

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

$$$$
Ritonavir.cdx
csChFnd80/04122410062D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
111

>  <Formula> (83)
C37H48N6O5S2

>  <MolWeight> (83)
720.94422

>  <Cat> (83)
S1185

>  <Name> (83)
Ritonavir (ABT-538)

>  <Synonyms> (83)
ABT-538,A 84538, RTV, Norvir, Norvir Softgel

>  <Target> (83)
Apoptosis related,COVID-19,HIV Protease,P450 (e.g. CYP17)

>  <Form> (83)
free base

>  <CAS> (83)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
112

>  <Formula> (84)
C21H17NO3

>  <MolWeight> (84)
331.36458

>  <Cat> (84)
S1186

>  <Name> (84)
BIBR 1532

>  <Synonyms> (84)
N/A

>  <Target> (84)
Apoptosis related,Telomerase

>  <Form> (84)
free base

>  <CAS> (84)
321674-73-1

>  <URL> (84)
http://selleckchem.com/products/BIBR1532.html

$$$$
Fulvestrant.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (85)
116

>  <Formula> (85)
C32H47F5O3S

>  <MolWeight> (85)
606.770796

>  <Cat> (85)
S1191

>  <Name> (85)
Fulvestrant (ICI-182780)

>  <Synonyms> (85)
ICI-182780, ZD 9238, ZM 182780

>  <Target> (85)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor

>  <Form> (85)
free base

>  <CAS> (85)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
117

>  <Formula> (86)
C21H22N4O6S

>  <MolWeight> (86)
458.48758

>  <Cat> (86)
S1192

>  <Name> (86)
Raltitrexed

>  <Synonyms> (86)
ZD-1694, ICI-D1694, D1694

>  <Target> (86)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (86)
free base

>  <CAS> (86)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (87)
118

>  <Formula> (87)
C24H26N4O4

>  <MolWeight> (87)
434.48764

>  <Cat> (87)
S1194

>  <Name> (87)
CUDC-101

>  <Synonyms> (87)
N/A

>  <Target> (87)
EGFR,HDAC,HER2

>  <Form> (87)
free base

>  <CAS> (87)
1012054-59-9

>  <URL> (87)
http://selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  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 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (88)
120

>  <Formula> (88)
C10H12ClN5O3

>  <MolWeight> (88)
285.68698

>  <Cat> (88)
S1199

>  <Name> (88)
Cladribine (RWJ 26251)

>  <Synonyms> (88)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (88)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (88)
free base

>  <CAS> (88)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    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  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (89)
121

>  <Formula> (89)
C8H12N4O4

>  <MolWeight> (89)
228.20528

>  <Cat> (89)
S1200

>  <Name> (89)
Decitabine (NSC 127716)

>  <Synonyms> (89)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (89)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (89)
free base

>  <CAS> (89)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    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  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  2 18  2  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 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
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (90)
122

>  <Formula> (90)
C27H30F6N2O2

>  <MolWeight> (90)
528.5297192

>  <Cat> (90)
S1202

>  <Name> (90)
Dutasteride

>  <Synonyms> (90)
GI198745, GG-745

>  <Target> (90)
5-alpha Reductase

>  <Form> (90)
free base

>  <CAS> (90)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04122410062D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    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  2  0  0  0  0
  9 10  1  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
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 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  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (91)
124

>  <Formula> (91)
C27H30ClNO11

>  <MolWeight> (91)
579.9802

>  <Cat> (91)
S1208

>  <Name> (91)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (91)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (91)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (91)
Hydrochloride

>  <CAS> (91)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04122410062D

  9  9  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   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
    0.0000    4.1927    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  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
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (92)
125

>  <Formula> (92)
C4H3FN2O2

>  <MolWeight> (92)
130.0772232

>  <Cat> (92)
S1209

>  <Name> (92)
Fluorouracil (5-Fluorouracil, 5-FU)

>  <Synonyms> (92)
NSC 19893,5-Fluorouracil, 5-FU

>  <Target> (92)
Apoptosis related,DNA/RNA Synthesis,HIV,Nucleoside Analog/Antimetabolite,Thymidylate Synthase

>  <Form> (92)
free base

>  <CAS> (92)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/04122410062D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    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
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    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
  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
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 14 21  1  0  0  0  0
 18 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
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (93)
126

>  <Formula> (93)
C20H22N8O5

>  <MolWeight> (93)
454.43928

>  <Cat> (93)
S1210

>  <Name> (93)
Methotrexate (CL-14377)

>  <Synonyms> (93)
NCI-C04671, Amethopterin, CL14377, WR19039, abitrexate

>  <Target> (93)
ADC Cytotoxin,DHFR

>  <Form> (93)
free base

>  <CAS> (93)
59-05-2

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04122410062D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    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  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (94)
127

>  <Formula> (94)
C16H22Cl3N3O2

>  <MolWeight> (94)
394.72378

>  <Cat> (94)
S1212

>  <Name> (94)
Bendamustine (SDX105) HCl

>  <Synonyms> (94)
Cytostasane HCl

>  <Target> (94)
DNA/RNA Synthesis

>  <Form> (94)
Hydrochloride

>  <CAS> (94)
3543-75-7

>  <URL> (94)
http://selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    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
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  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 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (95)
128

>  <Formula> (95)
C11H15N5O5

>  <MolWeight> (95)
297.2673

>  <Cat> (95)
S1213

>  <Name> (95)
Nelarabine

>  <Synonyms> (95)
506U78,Arranon

>  <Target> (95)
DNA/RNA Synthesis

>  <Form> (95)
free base

>  <CAS> (95)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    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  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  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 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (96)
129

>  <Formula> (96)
C10H11ClFN5O3

>  <MolWeight> (96)
303.6774432

>  <Cat> (96)
S1218

>  <Name> (96)
Clofarabine

>  <Synonyms> (96)
Clolar

>  <Target> (96)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (96)
free base

>  <CAS> (96)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   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
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  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
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (97)
131

>  <Formula> (97)
C11H17ClN4O4

>  <MolWeight> (97)
304.73008

>  <Cat> (97)
S1222

>  <Name> (97)
Dexrazoxane HCl (ICRF-187)

>  <Synonyms> (97)
ADR-529,Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (97)
Topoisomerase

>  <Form> (97)
Hydrochloride

>  <CAS> (97)
149003-01-0

>  <URL> (97)
http://selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04122410062D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    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  2  0  0  0  0
  9 10  1  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
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 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  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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 17  1  0  0  0  0
 22 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
 22 29  1  1  0  0  0
 24 30  1  1  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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (98)
132

>  <Formula> (98)
C27H30ClNO11

>  <MolWeight> (98)
579.9802

>  <Cat> (98)
S1223

>  <Name> (98)
Epirubicin (IMI 28) HCl

>  <Synonyms> (98)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (98)
Apoptosis related,Topoisomerase

>  <Form> (98)
Hydrochloride

>  <CAS> (98)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/04122410062D

 47 53  0  0  0  0  0  0  0  0999 V2000
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    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 16  2  1  0  0  0  0
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  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
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M  END
>  <Mol_ID> (99)
133

>  <Formula> (99)
C29H32O13

>  <MolWeight> (99)
588.55658

>  <Cat> (99)
S1225

>  <Name> (99)
Etoposide?(VP-16)

>  <Synonyms> (99)
VP-16213,Vepesid,VP-16

>  <Target> (99)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Mitophagy,Topoisomerase

>  <Form> (99)
free base

>  <CAS> (99)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (100)
134

>  <Formula> (100)
C25H31N5O4

>  <MolWeight> (100)
465.54474

>  <Cat> (100)
S1226

>  <Name> (100)
KU-0063794

>  <Synonyms> (100)
N/A

>  <Target> (100)
mTOR

>  <Form> (100)
free base

>  <CAS> (100)
938440-64-3

>  <URL> (100)
http://selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   10.5522    8.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011    4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    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
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 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
 11 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 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (101)
135

>  <Formula> (101)
C28H28ClNO4S

>  <MolWeight> (101)
510.04422

>  <Cat> (101)
S1227

>  <Name> (101)
Raloxifene HCl

>  <Synonyms> (101)
LY156758 (Keoxifene) HCl

>  <Target> (101)
Estrogen/progestogen Receptor

>  <Form> (101)
Hydrochloride

>  <CAS> (101)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   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 N   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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    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
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  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 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (102)
136

>  <Formula> (102)
C10H13FN5O7P

>  <MolWeight> (102)
365.2116842

>  <Cat> (102)
S1229

>  <Name> (102)
Fludarabine Phosphate

>  <Synonyms> (102)
F-ara-A (NSC 312887) Phosphate

>  <Target> (102)
DNA/RNA Synthesis

>  <Form> (102)
Phosphate

>  <CAS> (102)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  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  9  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 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
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 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 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (103)
137

>  <Formula> (103)
C23H24ClN3O5

>  <MolWeight> (103)
457.90676

>  <Cat> (103)
S1231

>  <Name> (103)
Topotecan (NSC609699) HCl

>  <Synonyms> (103)
Nogitecan HCl, SKFS 104864A,Hycamtin, NSC 609699

>  <Target> (103)
Apoptosis related,Autophagy,Topoisomerase

>  <Form> (103)
Hydrochloride

>  <CAS> (103)
119413-54-6

>  <URL> (103)
http://selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    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
  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
  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
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (104)
138

>  <Formula> (104)
C19H26O3

>  <MolWeight> (104)
302.40794

>  <Cat> (104)
S1233

>  <Name> (104)
2-Methoxyestradiol (2-MeOE2)

>  <Synonyms> (104)
NSC 659853, 2-ME2

>  <Target> (104)
Apoptosis related,Autophagy,HIF,Microtubule Associated

>  <Form> (104)
free base

>  <CAS> (104)
362-07-2

>  <URL> (104)
http://selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    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  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  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  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (105)
140

>  <Formula> (105)
C6H6N6O2

>  <MolWeight> (105)
194.15084

>  <Cat> (105)
S1237

>  <Name> (105)
Temozolomide (CCRG 81045)

>  <Synonyms> (105)
NSC 362856,TMZ,CCRG 81045,Methazolastone,Temodar,Temodal

>  <Target> (105)
Apoptosis related,Autophagy,DNA/RNA Synthesis

>  <Form> (105)
free base

>  <CAS> (105)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    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
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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141

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C15H17NO2

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Agomelatine (S20098)

>  <Synonyms> (106)
Valdoxan, Melitor, Thymanax,S20098

>  <Target> (106)
5-HT Receptor

>  <Form> (106)
free base

>  <CAS> (106)
138112-76-2

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

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>  <Mol_ID> (107)
142

>  <Formula> (107)
C23H21N5O3S

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>  <Cat> (107)
S1244

>  <Name> (107)
Amuvatinib (MP-470)

>  <Synonyms> (107)
HPK 56

>  <Target> (107)
Apoptosis related,c-Kit,c-Met,c-RET,FLT3,PDGFR,RAD51

>  <Form> (107)
free base

>  <CAS> (107)
850879-09-3

>  <URL> (107)
http://selleckchem.com/products/MP-470.html

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csChFnd80/04122410062D

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>  <Mol_ID> (108)
144

>  <Formula> (108)
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S1249

>  <Name> (108)
JNJ-7706621

>  <Synonyms> (108)
N/A

>  <Target> (108)
Aurora Kinase,CDK

>  <Form> (108)
free base

>  <CAS> (108)
443797-96-4

>  <URL> (108)
http://selleckchem.com/products/JNJ-7706621.html

$$$$
nepafenac.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (109)
147

>  <Formula> (109)
C15H14N2O2

>  <MolWeight> (109)
254.28386

>  <Cat> (109)
S1255

>  <Name> (109)
Nepafenac

>  <Synonyms> (109)
AHR 9434, AL 6515

>  <Target> (109)
COX

>  <Form> (109)
free base

>  <CAS> (109)
78281-72-8

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

$$$$
s4261.cdx
csChFnd80/04122410062D

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151

>  <Formula> (110)
C18H18ClMnN2O4

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>  <Target> (110)
Beta Amyloid

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Complex

>  <CAS> (110)
81065-76-1

>  <URL> (110)
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>  <Mol_ID> (111)
153

>  <Formula> (111)
C17H14F3N3O2S

>  <MolWeight> (111)
381.3721696

>  <Cat> (111)
S1261

>  <Name> (111)
Celecoxib?(SC 58635)

>  <Synonyms> (111)
Celebrex, Celebra,SC 58635

>  <Target> (111)
COX

>  <Form> (111)
free base

>  <CAS> (111)
169590-42-5

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

$$$$
BMS-708163.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (112)
154

>  <Formula> (112)
C20H17ClF4N4O4S

>  <MolWeight> (112)
520.8849928

>  <Cat> (112)
S1262

>  <Name> (112)
Avagacestat (BMS-708163)

>  <Synonyms> (112)
N/A

>  <Target> (112)
Beta Amyloid,Notch,Secretase

>  <Form> (112)
free base

>  <CAS> (112)
1146699-66-2

>  <URL> (112)
http://selleckchem.com/products/BMS-708163.html

$$$$
WYE-354.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (113)
156

>  <Formula> (113)
C24H29N7O5

>  <MolWeight> (113)
495.53096

>  <Cat> (113)
S1266

>  <Name> (113)
WYE-354

>  <Synonyms> (113)
N/A

>  <Target> (113)
mTOR

>  <Form> (113)
free base

>  <CAS> (113)
1062169-56-5

>  <URL> (113)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (114)
157

>  <Formula> (114)
C23H18ClF2N3O3S

>  <MolWeight> (114)
489.9221264

>  <Cat> (114)
S1267

>  <Name> (114)
Vemurafenib (PLX4032)

>  <Synonyms> (114)
RG7204, RO5185426,PLX4032

>  <Target> (114)
Autophagy,Raf

>  <Form> (114)
free base

>  <CAS> (114)
918504-65-1

>  <URL> (114)
http://selleckchem.com/products/PLX-4032.html

$$$$
Altretamine.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (115)
159

>  <Formula> (115)
C9H18N6

>  <MolWeight> (115)
210.27942

>  <Cat> (115)
S1278

>  <Name> (115)
Altretamine

>  <Synonyms> (115)
Hexamethylmelamine, NSC13875, ENT50852

>  <Target> (115)
DNA alkylator

>  <Form> (115)
free base

>  <CAS> (115)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/04122410062D

 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
    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 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
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (116)
166

>  <Formula> (116)
C11H16FN3O3

>  <MolWeight> (116)
257.2614432

>  <Cat> (116)
S1289

>  <Name> (116)
Carmofur

>  <Synonyms> (116)
HCFU

>  <Target> (116)
COVID-19,DNA/RNA Synthesis

>  <Form> (116)
free base

>  <CAS> (116)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/04122410062D

 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
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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> (117)
167

>  <Formula> (117)
C29H38O4

>  <MolWeight> (117)
450.60962

>  <Cat> (117)
S1290

>  <Name> (117)
Celastrol (NSC 70931)

>  <Synonyms> (117)
Tripterine

>  <Target> (117)
Apoptosis related,Autophagy,Mitophagy,Proteasome

>  <Form> (117)
free base

>  <CAS> (117)
34157-83-0

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

$$$$
Antipyrine.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (118)
175

>  <Formula> (118)
C11H12N2O

>  <MolWeight> (118)
188.22578

>  <Cat> (118)
S3173

>  <Name> (118)
Antipyrine

>  <Synonyms> (118)
Phenazone,Phenazon

>  <Target> (118)
COX

>  <Form> (118)
free base

>  <CAS> (118)
60-80-0

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

$$$$
Felodipine.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    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 N   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
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    4.8951    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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 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
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (119)
176

>  <Formula> (119)
C18H19Cl2NO4

>  <MolWeight> (119)
384.25376

>  <Cat> (119)
S1885

>  <Name> (119)
Felodipine

>  <Synonyms> (119)
CGH-869

>  <Target> (119)
Calcium Channel

>  <Form> (119)
free base

>  <CAS> (119)
72509-76-3

>  <URL> (119)
http://selleckchem.com/products/Felodipine(Plendil).html

$$$$
Hydroxyurea.cdx
csChFnd80/04122410062D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    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
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (120)
183

>  <Formula> (120)
CH4N2O2

>  <MolWeight> (120)
76.05466

>  <Cat> (120)
S1896

>  <Name> (120)
Hydroxyurea (NSC-32065)

>  <Synonyms> (120)
NCI-C04831, Hydroxycarbamide,NSC-32065

>  <Target> (120)
Apoptosis related,Autophagy,DNA/RNA Synthesis,HIV

>  <Form> (120)
free base

>  <CAS> (120)
127-07-1

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

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/04122410062D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (121)
184

>  <Formula> (121)
IK

>  <MolWeight> (121)
166.00277

>  <Cat> (121)
S1897

>  <Name> (121)
Potassium Iodide

>  <Synonyms> (121)
N/A

>  <Target> (121)
Others

>  <Form> (121)
Inorganic salt

>  <CAS> (121)
7681-11-0

>  <URL> (121)
http://selleckchem.com/products/Potassium-iodide.html

$$$$
Nicotinamide.cdx
csChFnd80/04122410062D

  9  9  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 N   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
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (122)
186

>  <Formula> (122)
C6H6N2O

>  <MolWeight> (122)
122.12464

>  <Cat> (122)
S1899

>  <Name> (122)
Nicotinamide (NSC 13128)

>  <Synonyms> (122)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (122)
Sirtuin

>  <Form> (122)
free base

>  <CAS> (122)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    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
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  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
    0.0000    0.0024    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  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
  4  8  1  0  0  0  0
  3  9  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  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 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
M  END
>  <Mol_ID> (123)
188

>  <Formula> (123)
C14H10Cl2NNaO2

>  <MolWeight> (123)
318.13047

>  <Cat> (123)
S1903

>  <Name> (123)
Diclofenac Sodium

>  <Synonyms> (123)
GP 45840

>  <Target> (123)
COX

>  <Form> (123)
Sodium Salt

>  <CAS> (123)
15307-79-6

>  <URL> (123)
http://selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    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  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  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (124)
189

>  <Formula> (124)
C6H9N3O3

>  <MolWeight> (124)
171.15396

>  <Cat> (124)
S1907

>  <Name> (124)
Metronidazole

>  <Synonyms> (124)
N/A

>  <Target> (124)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (124)
free base

>  <CAS> (124)
443-48-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04122410062D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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
 11 13  1  0  0  0  0
 10 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 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (125)
191

>  <Formula> (125)
C24H25FNNaO4

>  <MolWeight> (125)
433.4477732

>  <Cat> (125)
S1909

>  <Name> (125)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (125)
Vastin,XU-62-320

>  <Target> (125)
HMG-CoA Reductase

>  <Form> (125)
Sodium

>  <CAS> (125)
93957-55-2

>  <URL> (125)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/04122410062D

 30 33  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  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  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   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
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   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
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    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  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (126)
197

>  <Formula> (126)
C21H27FO6

>  <MolWeight> (126)
394.4338832

>  <Cat> (126)
S1933

>  <Name> (126)
Triamcinolone

>  <Synonyms> (126)
N/A

>  <Target> (126)
Glucocorticoid Receptor

>  <Form> (126)
free base

>  <CAS> (126)
124-94-7

>  <URL> (126)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Cilostazol.cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 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
M  END
>  <Mol_ID> (127)
201

>  <Formula> (127)
C20H27N5O2

>  <MolWeight> (127)
369.46068

>  <Cat> (127)
S1294

>  <Name> (127)
Cilostazol (OPC-13013)

>  <Synonyms> (127)
Pletal,OPC-13013

>  <Target> (127)
PDE

>  <Form> (127)
free base

>  <CAS> (127)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/04122410062D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  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  2  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  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   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
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   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  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  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
 13 14  1  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  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  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  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (128)
202

>  <Formula> (128)
C26H39NO6S

>  <MolWeight> (128)
493.65596

>  <Cat> (128)
S1297

>  <Name> (128)
Epothilone A

>  <Synonyms> (128)
N/A

>  <Target> (128)
Microtubule Associated

>  <Form> (128)
free base

>  <CAS> (128)
152044-53-6

>  <URL> (128)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    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
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  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  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (129)
203

>  <Formula> (129)
C9H11FN2O5

>  <MolWeight> (129)
246.1924432

>  <Cat> (129)
S1299

>  <Name> (129)
Floxuridine (NSC 27640)

>  <Synonyms> (129)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (129)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (129)
free base

>  <CAS> (129)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  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 10  1  0  0  0  0
M  END
>  <Mol_ID> (130)
204

>  <Formula> (130)
C8H9FN2O3

>  <MolWeight> (130)
200.1670632

>  <Cat> (130)
S1300

>  <Name> (130)
Tegafur (FT-207)

>  <Synonyms> (130)
NSC 148958,Fluorafur,FT-207

>  <Target> (130)
DNA/RNA Synthesis

>  <Form> (130)
free base

>  <CAS> (130)
17902-23-7

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

$$$$
1.cdx
csChFnd80/04122410062D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   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
    6.0496    2.1000    0.0000 N   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
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1387    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3244    9.0802    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  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  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  1  0  0  0  0
 22 23  1  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
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (131)
205

>  <Formula> (131)
C18H16F2N4O2S

>  <MolWeight> (131)
390.4070464

>  <Cat> (131)
S2156

>  <Name> (131)
LY2886721

>  <Synonyms> (131)
N/A

>  <Target> (131)
BACE

>  <Form> (131)
free base

>  <CAS> (131)
1262036-50-9

>  <URL> (131)
http://selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    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
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   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
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  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
  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  0  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  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (132)
206

>  <Formula> (132)
C7H15Cl2N2O2P

>  <MolWeight> (132)
261.085961

>  <Cat> (132)
S1302

>  <Name> (132)
Ifosfamide (NSC109724)

>  <Synonyms> (132)
Mitoxana, Ifex,Isophosphamide,NSC109724

>  <Target> (132)
DNA alkylator,DNA/RNA Synthesis

>  <Form> (132)
free base

>  <CAS> (132)
3778-73-2

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

$$$$
Mercaptopurine.cdx
csChFnd80/04122410062D

 10 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
208

>  <Formula> (133)
C5H4N4S

>  <MolWeight> (133)
152.17706

>  <Cat> (133)
S1305

>  <Name> (133)
Mercaptopurine (6-MP)

>  <Synonyms> (133)
6-MP

>  <Target> (133)
DNA/RNA Synthesis

>  <Form> (133)
free base

>  <CAS> (133)
50-44-2

>  <URL> (133)
http://selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/04122410062D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (134)
209

>  <Formula> (134)
C8H15N3O7

>  <MolWeight> (134)
265.2206

>  <Cat> (134)
S1312

>  <Name> (134)
Streptozotocin (STZ)

>  <Synonyms> (134)
NSC-85998, Streptozocin, U 9889,STZ

>  <Target> (134)
Antibiotics for Mammalian Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,DNA alkylator

>  <Form> (134)
free base

>  <CAS> (134)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/04122410062D

 18 20  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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    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
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (135)
211

>  <Formula> (135)
C14H8O4

>  <MolWeight> (135)
240.21092

>  <Cat> (135)
S2526

>  <Name> (135)
Alizarin

>  <Synonyms> (135)
Anthraquinonic

>  <Target> (135)
P450 (e.g. CYP17)

>  <Form> (135)
free base

>  <CAS> (135)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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  5 12  1  0  0  0  0
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M  END
>  <Mol_ID> (136)
212

>  <Formula> (136)
C15H20O2

>  <MolWeight> (136)
232.3181

>  <Cat> (136)
S1319

>  <Name> (136)
Costunolide

>  <Synonyms> (136)
NSC 106404

>  <Target> (136)
Telomerase

>  <Form> (136)
free base

>  <CAS> (136)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/04122410062D

 30 33  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  2  0  0  0  0  0  0  0  0  0
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    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
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    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
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 23 28  2  0  0  0  0
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M  END
>  <Mol_ID> (137)
213

>  <Formula> (137)
C22H29FO5

>  <MolWeight> (137)
392.4610632

>  <Cat> (137)
S1322

>  <Name> (137)
Dexamethasone (MK-125)

>  <Synonyms> (137)
NSC 34521, Hexadecadrol, Prednisolone F,MK-125

>  <Target> (137)
Autophagy,Complement System,COVID-19,Glucocorticoid Receptor,IL Receptor,Mitophagy

>  <Form> (137)
free base

>  <CAS> (137)
50-02-2

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/04122410062D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 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
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 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  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 23  1  0  0  0  0
 27 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
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 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (138)
214

>  <Formula> (138)
C24H29N5O8S

>  <MolWeight> (138)
547.58076

>  <Cat> (138)
S1324

>  <Name> (138)
Doxazosin Mesylate

>  <Synonyms> (138)
N/A

>  <Target> (138)
Adrenergic Receptor

>  <Form> (138)
Mesylate

>  <CAS> (138)
77883-43-3

>  <URL> (138)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 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  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (139)
215

>  <Formula> (139)
C17H21NO3

>  <MolWeight> (139)
287.35354

>  <Cat> (139)
S1328

>  <Name> (139)
Etodolac

>  <Synonyms> (139)
AY-24236

>  <Target> (139)
COX

>  <Form> (139)
free base

>  <CAS> (139)
41340-25-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/04122410062D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (140)
218

>  <Formula> (140)
C17H19ClF3NO

>  <MolWeight> (140)
345.7870696

>  <Cat> (140)
S1333

>  <Name> (140)
Fluoxetine (Lilly 110140) HCl

>  <Synonyms> (140)
Prozac, Sarafem,LY-110140

>  <Target> (140)
5-HT Receptor

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
56296-78-7

>  <URL> (140)
http://selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/04122410062D

 30 30  0  0  0  0  0  0  0  0999 V2000
    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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   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
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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 11  1  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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  2  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> (141)
219

>  <Formula> (141)
C19H21FN4O6

>  <MolWeight> (141)
420.3916432

>  <Cat> (141)
S1334

>  <Name> (141)
Flupirtine maleate

>  <Synonyms> (141)
N/A

>  <Target> (141)
DNA/RNA Synthesis

>  <Form> (141)
Maleate

>  <CAS> (141)
75507-68-5

>  <URL> (141)
http://selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4976    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (142)
220

>  <Formula> (142)
C19H22FN3O4

>  <MolWeight> (142)
375.3940832

>  <Cat> (142)
S1340

>  <Name> (142)
Gatifloxacin

>  <Synonyms> (142)
AM-1155, CG5501, BMS-206584

>  <Target> (142)
Topoisomerase

>  <Form> (142)
free base

>  <CAS> (142)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (143)
221

>  <Formula> (143)
C15H10O5

>  <MolWeight> (143)
270.2369

>  <Cat> (143)
S1342

>  <Name> (143)
Genistein (NPI 031L)

>  <Synonyms> (143)
NPI 031L

>  <Target> (143)
EGFR,Topoisomerase

>  <Form> (143)
free base

>  <CAS> (143)
446-72-0

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

$$$$
Glimepiride.cdx
csChFnd80/04122410062D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   17.4315    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4315    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1200    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2075    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 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
 15 18  1  6  0  0  0
  7 19  2  0  0  0  0
  7 20  2  0  0  0  0
  2 21  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 21  1  0  0  0  0
 22 26  1  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 22  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (144)
223

>  <Formula> (144)
C24H34N4O5S

>  <MolWeight> (144)
490.61556

>  <Cat> (144)
S1344

>  <Name> (144)
Glimepiride

>  <Synonyms> (144)
HOE-490

>  <Target> (144)
Potassium Channel

>  <Form> (144)
free base

>  <CAS> (144)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 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 13  1  0  0  0  0
 14 20  2  0  0  0  0
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 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (145)
224

>  <Formula> (145)
C18H14N6O2

>  <MolWeight> (145)
346.34276

>  <Cat> (145)
S1352

>  <Name> (145)
TG100-115

>  <Synonyms> (145)
N/A

>  <Target> (145)
PI3K

>  <Form> (145)
free base

>  <CAS> (145)
677297-51-7

>  <URL> (145)
http://selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (146)
225

>  <Formula> (146)
C16H14F3N3O2S

>  <MolWeight> (146)
369.3614696

>  <Cat> (146)
S1354

>  <Name> (146)
Lansoprazole

>  <Synonyms> (146)
A-65006, AG-1749

>  <Target> (146)
ATPase,Proton Pump

>  <Form> (146)
free base

>  <CAS> (146)
103577-45-3

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

$$$$
EpothiloneB.cdx
csChFnd80/04122410062D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
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 17 32  1  6  0  0  0
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  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (147)
231

>  <Formula> (147)
C27H41NO6S

>  <MolWeight> (147)
507.68254

>  <Cat> (147)
S1364

>  <Name> (147)
Patupilone (Epothilone B)

>  <Synonyms> (147)
EPO906

>  <Target> (147)
Microtubule Associated

>  <Form> (147)
free base

>  <CAS> (147)
152044-54-7

>  <URL> (147)
http://selleckchem.com/products/Epothilone-B.html

$$$$
Amonafide.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (148)
234

>  <Formula> (148)
C16H17N3O2

>  <MolWeight> (148)
283.32508

>  <Cat> (148)
S1367

>  <Name> (148)
Amonafide

>  <Synonyms> (148)
NSC308847,AS1413

>  <Target> (148)
Topoisomerase

>  <Form> (148)
free base

>  <CAS> (148)
69408-81-7

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

$$$$
Acitretin.cdx
csChFnd80/04122410062D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (149)
235

>  <Formula> (149)
C21H26O3

>  <MolWeight> (149)
326.42934

>  <Cat> (149)
S1368

>  <Name> (149)
Acitretin

>  <Synonyms> (149)
Etretin, RO 10-1670

>  <Target> (149)
Retinoid Receptor

>  <Form> (149)
free base

>  <CAS> (149)
55079-83-9

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04122410062D

 46 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (150)
238

>  <Formula> (150)
C37H48N4O5

>  <MolWeight> (150)
628.80082

>  <Cat> (150)
S1380

>  <Name> (150)
Lopinavir (ABT-378)

>  <Synonyms> (150)
ABT-378

>  <Target> (150)
COVID-19,HIV Protease

>  <Form> (150)
free base

>  <CAS> (150)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (151)
242

>  <Formula> (151)
C21H25N5O8S2

>  <MolWeight> (151)
539.5819

>  <Cat> (151)
S1386

>  <Name> (151)
Nafamostat mesilate (FUT-175)

>  <Synonyms> (151)
Futhan, FUT-175

>  <Target> (151)
Apoptosis related,COVID-19,SARS-CoV,Serine Protease

>  <Form> (151)
Dimesylate

>  <CAS> (151)
82956-11-4

>  <URL> (151)
http://selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/04122410062D

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Omeprazole

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N/A

>  <Target> (152)
ATPase,Autophagy,Proton Pump

>  <Form> (152)
free base

>  <CAS> (152)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/04122410062D

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>  <Target> (153)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (153)
free base

>  <CAS> (153)
501-36-0

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

$$$$

csChFnd80/04122410062D

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250

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C23H34N5O14P

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S1400

>  <Name> (154)
Tenofovir (GS 1278) Disoproxil Fumarate

>  <Synonyms> (154)
Tenofovir DF,GS-1278 Disoproxil Fumarate

>  <Target> (154)
HIV,Reverse Transcriptase

>  <Form> (154)
Fumarate

>  <CAS> (154)
202138-50-9

>  <URL> (154)
http://selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/04122410062D

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GS-1278

>  <Target> (155)
Antiviral,COVID-19,Reverse Transcriptase

>  <Form> (155)
free base

>  <CAS> (155)
147127-20-6

>  <URL> (155)
http://selleckchem.com/products/Tenofovir.html

$$$$
S1130.cdx
csChFnd80/04122410062D

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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
 21 23  1  0  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
M  END
>  <Mol_ID> (156)
252

>  <Formula> (156)
C20H19BrN4O3

>  <MolWeight> (156)
443.29386

>  <Cat> (156)
S1130

>  <Name> (156)
Sepantronium Bromide

>  <Synonyms> (156)
YM155

>  <Target> (156)
Autophagy,IAP,Survivin

>  <Form> (156)
Bromide

>  <CAS> (156)
781661-94-7

>  <URL> (156)
http://selleckchem.com/products/YM155.html

$$$$
Tigecycline.cdx
csChFnd80/04122410062D

 44 47  0  0  0  0  0  0  0  0999 V2000
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3579    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4327    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.9073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0037    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9073    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
  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
 10  6  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  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
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 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  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
 13 41  1  6  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (157)
253

>  <Formula> (157)
C29H39N5O8

>  <MolWeight> (157)
585.64866

>  <Cat> (157)
S1403

>  <Name> (157)
Tigecycline (GAR-936)

>  <Synonyms> (157)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (157)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,Bacterial

>  <Form> (157)
free base

>  <CAS> (157)
220620-09-7

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/04122410062D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  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
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (158)
260

>  <Formula> (158)
C5H10ClNO3

>  <MolWeight> (158)
167.5908

>  <Cat> (158)
S2553

>  <Name> (158)
5-Aminolevulinic acid HCl

>  <Synonyms> (158)
5-ALA hydrochloride

>  <Target> (158)
Others

>  <Form> (158)
Hydrochloride

>  <CAS> (158)
5451-09-2

>  <URL> (158)
http://selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/04122410062D

 16 16  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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    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
  4  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (159)
261

>  <Formula> (159)
C11H14ClNO3

>  <MolWeight> (159)
243.68676

>  <Cat> (159)
S1422

>  <Name> (159)
Droxinostat

>  <Synonyms> (159)
NS 41080

>  <Target> (159)
HDAC

>  <Form> (159)
free base

>  <CAS> (159)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/04122410062D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  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 20  1  0  0  0  0
 22 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 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (160)
262

>  <Formula> (160)
C24H35Cl2N3O4

>  <MolWeight> (160)
500.4584

>  <Cat> (160)
S1425

>  <Name> (160)
Ranolazine 2HCl

>  <Synonyms> (160)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (160)
Calcium Channel

>  <Form> (160)
Dihydrochloride

>  <CAS> (160)
95635-56-6

>  <URL> (160)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Sildenafil citrate.cdx
csChFnd80/04122410062D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  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  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 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  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 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
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (161)
266

>  <Formula> (161)
C28H38N6O11S

>  <MolWeight> (161)
666.69992

>  <Cat> (161)
S1431

>  <Name> (161)
Sildenafil Citrate

>  <Synonyms> (161)
N/A

>  <Target> (161)
PDE

>  <Form> (161)
Citrate

>  <CAS> (161)
171599-83-0

>  <URL> (161)
http://selleckchem.com/products/Sildenafil-citrate.html

$$$$
Topiramate.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 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
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (162)
268

>  <Formula> (162)
C12H21NO8S

>  <MolWeight> (162)
339.36204

>  <Cat> (162)
S1438

>  <Name> (162)
Topiramate

>  <Synonyms> (162)
MCN 4853, RWJ 17021

>  <Target> (162)
Carbonic Anhydrase

>  <Form> (162)
free base

>  <CAS> (162)
97240-79-4

>  <URL> (162)
http://selleckchem.com/products/Topiramate.html

$$$$
Zonisamide.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (163)
274

>  <Formula> (163)
C8H8N2O3S

>  <MolWeight> (163)
212.22572

>  <Cat> (163)
S1445

>  <Name> (163)
Zonisamide

>  <Synonyms> (163)
Zonegran,CI-912,AD 810

>  <Target> (163)
Sodium Channel

>  <Form> (163)
free base

>  <CAS> (163)
68291-97-4

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/04122410062D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    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
  3  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 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 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  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
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  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
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (164)
275

>  <Formula> (164)
C31H31ClFN7O2

>  <MolWeight> (164)
588.0749432

>  <Cat> (164)
S1451

>  <Name> (164)
Aurora A Inhibitor I (TC-S 7010)

>  <Synonyms> (164)
N/A

>  <Target> (164)
Apoptosis related,Aurora Kinase

>  <Form> (164)
free base

>  <CAS> (164)
1158838-45-9

>  <URL> (164)
http://selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/04122410062D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (165)
276

>  <Formula> (165)
C30H33ClN4O2

>  <MolWeight> (165)
517.06162

>  <Cat> (165)
S1452

>  <Name> (165)
Ispinesib (SB-715992)

>  <Synonyms> (165)
CK0238273

>  <Target> (165)
Apoptosis related,Kinesin

>  <Form> (165)
free base

>  <CAS> (165)
336113-53-2

>  <URL> (165)
http://selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (166)
278

>  <Formula> (166)
C28H35N7O2

>  <MolWeight> (166)
501.6232

>  <Cat> (166)
S1454

>  <Name> (166)
PHA-680632

>  <Synonyms> (166)
N/A

>  <Target> (166)
Aurora Kinase

>  <Form> (166)
free base

>  <CAS> (166)
398493-79-3

>  <URL> (166)
http://selleckchem.com/products/PHA-680632.html

$$$$
Thiazovivin.cdx
csChFnd80/04122410062D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (167)
281

>  <Formula> (167)
C15H13N5OS

>  <MolWeight> (167)
311.36162

>  <Cat> (167)
S1459

>  <Name> (167)
Thiazovivin

>  <Synonyms> (167)
N/A

>  <Target> (167)
ROCK

>  <Form> (167)
free base

>  <CAS> (167)
1226056-71-8

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

$$$$
FG-4592.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (168)
283

>  <Formula> (168)
C19H16N2O5

>  <MolWeight> (168)
352.34074

>  <Cat> (168)
S1007

>  <Name> (168)
Roxadustat (FG-4592)

>  <Synonyms> (168)
ASP1517

>  <Target> (168)
Ferroptosis,HIF

>  <Form> (168)
free base

>  <CAS> (168)
808118-40-3

>  <URL> (168)
http://selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/04122410062D

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Doxercalciferol

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1¦Á-hydroxyvitamin D2

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Vitamin

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free base

>  <CAS> (169)
54573-75-0

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

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Moxifloxacin hydrochloride.cdx
csChFnd80/04122410062D

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287

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C21H25ClFN3O4

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S1465

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Moxifloxacin (BAY12-8039) HCl

>  <Synonyms> (170)
Avelox, Avalox,BAY12-8039 HCl

>  <Target> (170)
Topoisomerase

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Hydrochloride

>  <CAS> (170)
186826-86-8

>  <URL> (170)
https://www.selleckchem.com/products/Moxifloxacin-hcl.html

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GSK429286A

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RHO-15

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ROCK

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free base

>  <CAS> (171)
864082-47-3

>  <URL> (171)
http://selleckchem.com/products/GSK429286A.html

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csChFnd80/04122410062D

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N/A

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TGF-beta/Smad

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free base

>  <CAS> (172)
356559-20-1

>  <URL> (172)
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HCV Protease

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free base

>  <CAS> (173)
1026785-59-0

>  <URL> (173)
http://selleckchem.com/products/VX-222.html

$$$$
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>  <Target> (174)
HCV Protease

>  <Form> (174)
free base

>  <CAS> (174)
1009119-64-5

>  <URL> (174)
http://selleckchem.com/products/BMS-790052.html

$$$$
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852475-26-4

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

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173529-46-9

>  <URL> (176)
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M  END
>  <Mol_ID> (177)
301

>  <Formula> (177)
C19H31N5O2

>  <MolWeight> (177)
361.48174

>  <Cat> (177)
S1487

>  <Name> (177)
PHA-793887

>  <Synonyms> (177)
N/A

>  <Target> (177)
Apoptosis related,CDK

>  <Form> (177)
free base

>  <CAS> (177)
718630-59-2

>  <URL> (177)
http://selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (178)
303

>  <Formula> (178)
C14H16ClN3O4S2

>  <MolWeight> (178)
389.87754

>  <Cat> (178)
S1489

>  <Name> (178)
PIK-93

>  <Synonyms> (178)
N/A

>  <Target> (178)
PI4K

>  <Form> (178)
free base

>  <CAS> (178)
593960-11-3

>  <URL> (178)
http://selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (179)
304

>  <Formula> (179)
C29H27F3N6O

>  <MolWeight> (179)
532.5594896

>  <Cat> (179)
S1490

>  <Name> (179)
Ponatinib (AP24534)

>  <Synonyms> (179)
AP24534

>  <Target> (179)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (179)
free base

>  <CAS> (179)
943319-70-8

>  <URL> (179)
http://selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (180)
305

>  <Formula> (180)
C10H12FN5O4

>  <MolWeight> (180)
285.2317832

>  <Cat> (180)
S1491

>  <Name> (180)
Fludarabine (NSC 118218)

>  <Synonyms> (180)
FaraA, Fludarabinum, NSC 118218

>  <Target> (180)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (180)
Free Base

>  <CAS> (180)
21679-14-1

>  <URL> (180)
http://selleckchem.com/products/Fludarabine(Fludara).html

$$$$
SB 939.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0  0  0  0
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>  <Mol_ID> (181)
312

>  <Formula> (181)
C20H30N4O2

>  <MolWeight> (181)
358.4778

>  <Cat> (181)
S1515

>  <Name> (181)
Pracinostat (SB939)

>  <Synonyms> (181)
N/A

>  <Target> (181)
Apoptosis related,HDAC

>  <Form> (181)
free base

>  <CAS> (181)
929016-96-6

>  <URL> (181)
http://selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (182)
313

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C24H22O6

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406.42788

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>  <Name> (182)
Palomid 529 (P529)

>  <Synonyms> (182)
SG 00529

>  <Target> (182)
mTOR

>  <Form> (182)
free base

>  <CAS> (182)
914913-88-5

>  <URL> (182)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (183)
314

>  <Formula> (183)
C31H29N5O6S

>  <MolWeight> (183)
599.65686

>  <Cat> (183)
S1523

>  <Name> (183)
Voxtalisib (XL765) Analogue

>  <Synonyms> (183)
SAR245409

>  <Target> (183)
mTOR,PI3K

>  <Form> (183)
free base

>  <CAS> (183)
1349796-36-6

>  <URL> (183)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
AT7519.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (184)
315

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C16H17Cl2N5O2

>  <MolWeight> (184)
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>  <Name> (184)
AT7519

>  <Synonyms> (184)
N/A

>  <Target> (184)
Apoptosis related,CDK,GSK-3

>  <Form> (184)
Free Base

>  <CAS> (184)
844442-38-2

>  <URL> (184)
http://selleckchem.com/products/AT7519.html

$$$$
MK-1775.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (185)
316

>  <Formula> (185)
C27H32N8O2

>  <MolWeight> (185)
500.59538

>  <Cat> (185)
S1525

>  <Name> (185)
Adavosertib (MK-1775)

>  <Synonyms> (185)
AZD1775

>  <Target> (185)
Wee1

>  <Form> (185)
free base

>  <CAS> (185)
955365-80-7

>  <URL> (185)
http://selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (186)
317

>  <Formula> (186)
C29H32N6O4S

>  <MolWeight> (186)
560.66718

>  <Cat> (186)
S1526

>  <Name> (186)
Quizartinib (AC220)

>  <Synonyms> (186)
N/A

>  <Target> (186)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (186)
free base

>  <CAS> (186)
950769-58-1

>  <URL> (186)
http://selleckchem.com/products/AC-220.html

$$$$
A-966492.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (187)
319

>  <Formula> (187)
C18H17FN4O

>  <MolWeight> (187)
324.3521832

>  <Cat> (187)
S2197

>  <Name> (187)
A-966492

>  <Synonyms> (187)
N/A

>  <Target> (187)
PARP

>  <Form> (187)
free base

>  <CAS> (187)
934162-61-5

>  <URL> (187)
http://selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (188)
320

>  <Formula> (188)
C29H32N4O3S

>  <MolWeight> (188)
516.65438

>  <Cat> (188)
S1529

>  <Name> (188)
Hesperadin

>  <Synonyms> (188)
N/A

>  <Target> (188)
Aurora Kinase

>  <Form> (188)
free base

>  <CAS> (188)
422513-13-1

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

$$$$
AZD7762.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (189)
326

>  <Formula> (189)
C17H19FN4O2S

>  <MolWeight> (189)
362.4217632

>  <Cat> (189)
S1532

>  <Name> (189)
AZD7762

>  <Synonyms> (189)
N/A

>  <Target> (189)
Chk

>  <Form> (189)
free base

>  <CAS> (189)
860352-01-8

>  <URL> (189)
http://selleckchem.com/products/AZD7762.html

$$$$
Clarithromycin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (190)
334

>  <Formula> (190)
C38H69NO13

>  <MolWeight> (190)
747.95336

>  <Cat> (190)
S2555

>  <Name> (190)
Clarithromycin

>  <Synonyms> (190)
A-56268

>  <Target> (190)
P450 (e.g. CYP17)

>  <Form> (190)
free base

>  <CAS> (190)
81103-11-9

>  <URL> (190)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (191)
335

>  <Formula> (191)
C25H31N5O4

>  <MolWeight> (191)
465.54474

>  <Cat> (191)
S1555

>  <Name> (191)
AZD8055

>  <Synonyms> (191)
N/A

>  <Target> (191)
Apoptosis related,Autophagy,mTOR

>  <Form> (191)
free base

>  <CAS> (191)
1009298-09-2

>  <URL> (191)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (192)
336

>  <Formula> (192)
C13H13ClN2O

>  <MolWeight> (192)
248.70812

>  <Cat> (192)
S1541

>  <Name> (192)
Selisistat (EX 527)

>  <Synonyms> (192)
SEN0014196

>  <Target> (192)
Sirtuin

>  <Form> (192)
free base

>  <CAS> (192)
49843-98-3

>  <URL> (192)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (193)
337

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C20H31N3O2S2

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CS-0223

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Akt,PDPK1

>  <Form> (193)
free base

>  <CAS> (193)
1191951-57-1

>  <URL> (193)
http://selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (194)
340

>  <Formula> (194)
C20H20ClN3

>  <MolWeight> (194)
337.8459

>  <Cat> (194)
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>  <Name> (194)
AT7867

>  <Synonyms> (194)
N/A

>  <Target> (194)
Akt,S6 Kinase

>  <Form> (194)
free base

>  <CAS> (194)
857531-00-1

>  <URL> (194)
http://selleckchem.com/products/AT7867.html

$$$$
KU-60019.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (195)
346

>  <Formula> (195)
C30H33N3O5S

>  <MolWeight> (195)
547.66512

>  <Cat> (195)
S1570

>  <Name> (195)
KU-60019

>  <Synonyms> (195)
N/A

>  <Target> (195)
ATM/ATR

>  <Form> (195)
free base

>  <CAS> (195)
925701-49-1

>  <URL> (195)
http://selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (196)
347

>  <Formula> (196)
C22H33ClN6

>  <MolWeight> (196)
416.99062

>  <Cat> (196)
S1572

>  <Name> (196)
BS-181 HCl

>  <Synonyms> (196)
N/A

>  <Target> (196)
CDK

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
1397219-81-6

>  <URL> (196)
http://selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (197)
348

>  <Formula> (197)
C14H18ClN3O2S

>  <MolWeight> (197)
327.82962

>  <Cat> (197)
S1573

>  <Name> (197)
Fasudil (HA-1077) HCl

>  <Synonyms> (197)
AT-877,HA-1077 HCl

>  <Target> (197)
Autophagy,Calcium Channel,MLCK,PKA,PKC,PKG,Rho,ROCK

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
105628-07-7

>  <URL> (197)
http://selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (198)
349

>  <Formula> (198)
C31H37N5O3

>  <MolWeight> (198)
527.65718

>  <Cat> (198)
S1574

>  <Name> (198)
Doramapimod (BIRB 796)

>  <Synonyms> (198)
N/A

>  <Target> (198)
JNK,p38 MAPK,Raf,Src

>  <Form> (198)
free base

>  <CAS> (198)
285983-48-4

>  <URL> (198)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Apixaban.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (199)
353

>  <Formula> (199)
C25H25N5O4

>  <MolWeight> (199)
459.4971

>  <Cat> (199)
S1593

>  <Name> (199)
Apixaban (BMS 562247-01)

>  <Synonyms> (199)
BMS 562247-01

>  <Target> (199)
Factor Xa

>  <Form> (199)
free base

>  <CAS> (199)
503612-47-3

>  <URL> (199)
http://selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (200)
354

>  <Formula> (200)
C19H27N3O4

>  <MolWeight> (200)
361.43538

>  <Cat> (200)
S1594

>  <Name> (200)
Semagacestat (LY450139)

>  <Synonyms> (200)
N/A

>  <Target> (200)
Beta Amyloid,Notch,Secretase

>  <Form> (200)
free base

>  <CAS> (200)
425386-60-3

>  <URL> (200)
http://selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/04122410062D

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 10  5  1  0  0  0  0
  6 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
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 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 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 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
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (201)
356

>  <Formula> (201)
C27H30Cl2F2N6O

>  <MolWeight> (201)
563.4695064

>  <Cat> (201)
S2686

>  <Name> (201)
NVP-BSK805 2HCl

>  <Synonyms> (201)
BSK805

>  <Target> (201)
JAK

>  <Form> (201)
HCl

>  <CAS> (201)
1092499-93-8 (free base)

>  <URL> (201)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    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
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    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  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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 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
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (202)
364

>  <Formula> (202)
C29H35NO2

>  <MolWeight> (202)
429.5937

>  <Cat> (202)
S2606

>  <Name> (202)
Mifepristone (RU486)

>  <Synonyms> (202)
RU486, C-1073, RU 38486, RU-486, Mifegyne

>  <Target> (202)
Apoptosis related,Autophagy,Bcl-2,Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (202)
free base

>  <CAS> (202)
84371-65-3

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (203)
370

>  <Formula> (203)
C5H9NO3S

>  <MolWeight> (203)
163.19486

>  <Cat> (203)
S1623

>  <Name> (203)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (203)
N-acetylcysteine

>  <Target> (203)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (203)
free base

>  <CAS> (203)
616-91-1

>  <URL> (203)
http://selleckchem.com/products/acetylcysteine.html

$$$$
Naproxen sodium.cdx
csChFnd80/04122410062D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   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
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    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  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (204)
372

>  <Formula> (204)
C14H13NaO3

>  <MolWeight> (204)
252.24099

>  <Cat> (204)
S1626

>  <Name> (204)
Naproxen Sodium

>  <Synonyms> (204)
RS-3650

>  <Target> (204)
COX

>  <Form> (204)
Sodium Salt

>  <CAS> (204)
26159-34-2

>  <URL> (204)
http://selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  5 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  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 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (205)
373

>  <Formula> (205)
C12H9N3O5S

>  <MolWeight> (205)
307.28196

>  <Cat> (205)
S1627

>  <Name> (205)
Nitazoxanide (NSC 697855)

>  <Synonyms> (205)
NTZ, NSC 697855

>  <Target> (205)
Autophagy,Influenza Virus,mTOR,Serotonin Transporter

>  <Form> (205)
free base

>  <CAS> (205)
55981-09-4

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

$$$$
ALLI (orlistat).cdx
csChFnd80/04122410062D

 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> (206)
375

>  <Formula> (206)
C29H53NO5

>  <MolWeight> (206)
495.73482

>  <Cat> (206)
S1629

>  <Name> (206)
Orlistat (Ro 18-0647)

>  <Synonyms> (206)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (206)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (206)
free base

>  <CAS> (206)
96829-58-2

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

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04122410062D

 10 11  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 N   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 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    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  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  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (207)
376

>  <Formula> (207)
C5H4N4O

>  <MolWeight> (207)
136.11146

>  <Cat> (207)
S1630

>  <Name> (207)
Allopurinol

>  <Synonyms> (207)
N/A

>  <Target> (207)
ROS

>  <Form> (207)
Free Base

>  <CAS> (207)
315-30-0

>  <URL> (207)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  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  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (208)
377

>  <Formula> (208)
C5H4N4NaO+

>  <MolWeight> (208)
159.10123

>  <Cat> (208)
S1631

>  <Name> (208)
Allopurinol Sodium

>  <Synonyms> (208)
N/A

>  <Target> (208)
ROS

>  <Form> (208)
Sodium Salt

>  <CAS> (208)
17795-21-0

>  <URL> (208)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  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
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    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  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (209)
379

>  <Formula> (209)
C13H18O2

>  <MolWeight> (209)
206.28082

>  <Cat> (209)
S1638

>  <Name> (209)
Ibuprofen (NSC 256857)

>  <Synonyms> (209)
Dolgesic,NSC 256857

>  <Target> (209)
COX

>  <Form> (209)
free base

>  <CAS> (209)
15687-27-1

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

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/04122410062D

 19 20  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
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 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  8  1  0  0  0  0
 13 15  1  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
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (210)
384

>  <Formula> (210)
C16H14O3

>  <MolWeight> (210)
254.28056

>  <Cat> (210)
S1645

>  <Name> (210)
Ketoprofen

>  <Synonyms> (210)
RP-19583

>  <Target> (210)
COX

>  <Form> (210)
free base

>  <CAS> (210)
22071-15-4

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

$$$$
Adenosine.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    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  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 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  7  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
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (211)
385

>  <Formula> (211)
C10H13N5O4

>  <MolWeight> (211)
267.24132

>  <Cat> (211)
S1647

>  <Name> (211)
Adenosine

>  <Synonyms> (211)
N/A

>  <Target> (211)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (211)
free base

>  <CAS> (211)
58-61-7

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

$$$$
Artemisinin.cdx
csChFnd80/04122410062D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    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  1  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  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (212)
386

>  <Formula> (212)
C15H22O5

>  <MolWeight> (212)
282.33218

>  <Cat> (212)
S1282

>  <Name> (212)
Artemisinin

>  <Synonyms> (212)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (212)
ADC Cytotoxin,Anti-infection

>  <Form> (212)
free base

>  <CAS> (212)
63968-64-9

>  <URL> (212)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    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  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  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  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  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (213)
387

>  <Formula> (213)
C19H28O8

>  <MolWeight> (213)
384.42082

>  <Cat> (213)
S2265

>  <Name> (213)
Artesunate (WR-256283)

>  <Synonyms> (213)
WR-256283

>  <Target> (213)
ADC Cytotoxin,STAT

>  <Form> (213)
free base

>  <CAS> (213)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/04122410062D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    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  6  1  0  0  0  0
  6  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 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
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  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
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (214)
388

>  <Formula> (214)
C32H34O10

>  <MolWeight> (214)
578.60636

>  <Cat> (214)
S2812

>  <Name> (214)
(R)-(-)-Gossypol acetic acid

>  <Synonyms> (214)
AT-101 acetic acid, (-)-Gossypol acetic acid, (R)-Gossypol acetic acid

>  <Target> (214)
Apoptosis related,Autophagy,Bcl-2

>  <Form> (214)
free base

>  <CAS> (214)
866541-93-7

>  <URL> (214)
https://www.selleckchem.com/products/at101-acetic-acid.html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/04122410062D

 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> (215)
391

>  <Formula> (215)
C13H12O2

>  <MolWeight> (215)
200.23318

>  <Cat> (215)
S1652

>  <Name> (215)
Monobenzone

>  <Synonyms> (215)
Benoquin

>  <Target> (215)
Tyrosinase

>  <Form> (215)
free base

>  <CAS> (215)
103-16-2

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/04122410062D

 22 22  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
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   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  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    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
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    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
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  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 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (216)
392

>  <Formula> (216)
C20H28O2

>  <MolWeight> (216)
300.43512

>  <Cat> (216)
S1653

>  <Name> (216)
Tretinoin (NSC 122758)

>  <Synonyms> (216)
Retinoic acid, All-trans Retinoic Acid, ATRA, Vitamin A acid, Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A,NSC 122758

>  <Target> (216)
Retinoid Receptor

>  <Form> (216)
free base

>  <CAS> (216)
302-79-4

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

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 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
M  END
>  <Mol_ID> (217)
393

>  <Formula> (217)
C19H20N2O2

>  <MolWeight> (217)
308.3743

>  <Cat> (217)
S1654

>  <Name> (217)
Phenylbutazone

>  <Synonyms> (217)
Butazolidine

>  <Target> (217)
Immunology & Inflammation related

>  <Form> (217)
free base

>  <CAS> (217)
50-33-9

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (218)
394

>  <Formula> (218)
C24H21F2NO3

>  <MolWeight> (218)
409.4252464

>  <Cat> (218)
S1655

>  <Name> (218)
Ezetimibe (SCH-58235)

>  <Synonyms> (218)
SCH-58235

>  <Target> (218)
LDL

>  <Form> (218)
free base

>  <CAS> (218)
163222-33-1

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

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   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
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    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
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    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
  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
 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 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 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
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (219)
396

>  <Formula> (219)
C19H21N3O5

>  <MolWeight> (219)
371.38714

>  <Cat> (219)
S1662

>  <Name> (219)
Isradipine

>  <Synonyms> (219)
PN 200-110

>  <Target> (219)
Calcium Channel

>  <Form> (219)
free base

>  <CAS> (219)
75695-93-1

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

$$$$
Pregnenolone.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   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
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    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
  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
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (220)
401

>  <Formula> (220)
C21H32O2

>  <MolWeight> (220)
316.47758

>  <Cat> (220)
S1914

>  <Name> (220)
Pregnenolone

>  <Synonyms> (220)
3¦Â-Hydroxy-5-pregnen-20-one

>  <Target> (220)
Estrogen/progestogen Receptor

>  <Form> (220)
free base

>  <CAS> (220)
145-13-1

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

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (221)
404

>  <Formula> (221)
C11H12Cl2N2O5

>  <MolWeight> (221)
323.12938

>  <Cat> (221)
S1677

>  <Name> (221)
Chloramphenicol

>  <Synonyms> (221)
Chloromycetin

>  <Target> (221)
Antibiotics for Plant Cell Culture,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (221)
free base

>  <CAS> (221)
56-75-7

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    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
  2  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
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (222)
406

>  <Formula> (222)
C7H7NO3

>  <MolWeight> (222)
153.13538

>  <Cat> (222)
S1681

>  <Name> (222)
Mesalamine (5-ASA)

>  <Synonyms> (222)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (222)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (222)
free base

>  <CAS> (222)
89-57-6

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04122410062D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    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  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
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (223)
412

>  <Formula> (223)
C6H14O6S2

>  <MolWeight> (223)
246.30176

>  <Cat> (223)
S1692

>  <Name> (223)
Busulfan (NSC-750)

>  <Synonyms> (223)
NSC-750

>  <Target> (223)
Apoptosis related,DNA alkylator

>  <Form> (223)
free base

>  <CAS> (223)
55-98-1

>  <URL> (223)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04122410062D

 18 19  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 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 N   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 N   0  0  0  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
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  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  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (224)
413

>  <Formula> (224)
C9H11F2N3O4

>  <MolWeight> (224)
263.1981464

>  <Cat> (224)
S1714

>  <Name> (224)
Gemcitabine (LY-188011)

>  <Synonyms> (224)
LY-188011, NSC 613327

>  <Target> (224)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (224)
Free Base

>  <CAS> (224)
95058-81-4

>  <URL> (224)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (225)
414

>  <Formula> (225)
C15H12N2O

>  <MolWeight> (225)
236.26858

>  <Cat> (225)
S1693

>  <Name> (225)
Carbamazepine

>  <Synonyms> (225)
NSC 169864

>  <Target> (225)
Autophagy,Sodium Channel

>  <Form> (225)
free base

>  <CAS> (225)
298-46-4

>  <URL> (225)
http://selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04122410062D

 29 32  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  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  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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  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  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
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (226)
415

>  <Formula> (226)
C21H30O5

>  <MolWeight> (226)
362.4599

>  <Cat> (226)
S1696

>  <Name> (226)
Hydrocortisone (NSC 10483)

>  <Synonyms> (226)
Cortisol

>  <Target> (226)
Glucocorticoid Receptor

>  <Form> (226)
free base

>  <CAS> (226)
50-23-7

>  <URL> (226)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04122410062D

 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> (227)
418

>  <Formula> (227)
C16H31NaO4

>  <MolWeight> (227)
310.40471

>  <Cat> (227)
S1703

>  <Name> (227)
Divalproex Sodium

>  <Synonyms> (227)
N/A

>  <Target> (227)
HDAC

>  <Form> (227)
Sodium Salt

>  <CAS> (227)
76584-70-8

>  <URL> (227)
http://selleckchem.com/products/Divalproex-sodium.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 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
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (228)
422

>  <Formula> (228)
C21H15N3O4

>  <MolWeight> (228)
373.3615

>  <Cat> (228)
S1712

>  <Name> (228)
Deferasirox (ICL-670)

>  <Synonyms> (228)
CGP-72670, ICL-670

>  <Target> (228)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (228)
free base

>  <CAS> (228)
201530-41-8

>  <URL> (228)
http://selleckchem.com/products/Deferasirox(Exjade).html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    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
  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  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  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (229)
424

>  <Formula> (229)
C15H13N3O4S

>  <MolWeight> (229)
331.34642

>  <Cat> (229)
S1713

>  <Name> (229)
Piroxicam

>  <Synonyms> (229)
CP 16171

>  <Target> (229)
COX

>  <Form> (229)
free base

>  <CAS> (229)
36322-90-4

>  <URL> (229)
http://selleckchem.com/products/Piroxicam(Feldene).html

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/04122410062D

 33 35  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    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
  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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  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 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 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 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (230)
426

>  <Formula> (230)
C23H28ClN3O5S

>  <MolWeight> (230)
494.00352

>  <Cat> (230)
S1716

>  <Name> (230)
Glyburide (Glibenclamide)

>  <Synonyms> (230)
Glibenclamide

>  <Target> (230)
Potassium Channel

>  <Form> (230)
free base

>  <CAS> (230)
10238-21-8

>  <URL> (230)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    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  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 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
  9 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
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (231)
430

>  <Formula> (231)
C19H16ClNO4

>  <MolWeight> (231)
357.78764

>  <Cat> (231)
S1723

>  <Name> (231)
Indomethacin (NSC-77541)

>  <Synonyms> (231)
Indometacin,NSC-77541

>  <Target> (231)
COX

>  <Form> (231)
free base

>  <CAS> (231)
53-86-1

>  <URL> (231)
http://selleckchem.com/products/Indomethacin(Indocid).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/04122410062D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    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
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   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
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    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
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (232)
432

>  <Formula> (232)
C15H22O3

>  <MolWeight> (232)
250.33338

>  <Cat> (232)
S1729

>  <Name> (232)
Gemfibrozil

>  <Synonyms> (232)
CI-719

>  <Target> (232)
PPAR

>  <Form> (232)
free base

>  <CAS> (232)
25812-30-0

>  <URL> (232)
http://selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  2 12  1  0  0  0  0
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  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (233)
435

>  <Formula> (233)
C14H13N3O4S2

>  <MolWeight> (233)
351.40072

>  <Cat> (233)
S1734

>  <Name> (233)
Meloxicam

>  <Synonyms> (233)
N/A

>  <Target> (233)
COX

>  <Form> (233)
free base

>  <CAS> (233)
71125-38-7

>  <URL> (233)
http://selleckchem.com/products/Meloxicam(Mobic).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04122410062D

 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> (234)
437

>  <Formula> (234)
C11H15NO5

>  <MolWeight> (234)
241.2405

>  <Cat> (234)
S1736

>  <Name> (234)
Methocarbamol

>  <Synonyms> (234)
AHR 85

>  <Target> (234)
Carbonic Anhydrase

>  <Form> (234)
free base

>  <CAS> (234)
532-03-6

>  <URL> (234)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/04122410062D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    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
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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 17  1  0  0  0  0
 20 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 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  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 29  2  0  0  0  0
 31 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
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (235)
438

>  <Formula> (235)
C33H30N4O2

>  <MolWeight> (235)
514.6169

>  <Cat> (235)
S1738

>  <Name> (235)
Telmisartan

>  <Synonyms> (235)
BIBR 277

>  <Target> (235)
Angiotensin Receptor

>  <Form> (235)
free base

>  <CAS> (235)
144701-48-4

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04122410062D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (236)
439

>  <Formula> (236)
C10H7N3S

>  <MolWeight> (236)
201.24768

>  <Cat> (236)
S1739

>  <Name> (236)
Thiabendazole

>  <Synonyms> (236)
N/A

>  <Target> (236)
P450 (e.g. CYP17)

>  <Form> (236)
free base

>  <CAS> (236)
148-79-8

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

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04122410062D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    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  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 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
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (237)
442

>  <Formula> (237)
C21H26N2O7

>  <MolWeight> (237)
418.44034

>  <Cat> (237)
S1747

>  <Name> (237)
Nimodipine

>  <Synonyms> (237)
BAY E 9736

>  <Target> (237)
Autophagy,Calcium Channel

>  <Form> (237)
free base

>  <CAS> (237)
66085-59-4

>  <URL> (237)
http://selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/04122410062D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  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  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  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  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
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 36 37  1  0  0  0  0
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 36 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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  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 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (238)
444

>  <Formula> (238)
C50H46CaF2N2O8

>  <MolWeight> (238)
880.9836464

>  <Cat> (238)
S1759

>  <Name> (238)
Pitavastatin (NK-104) calcium

>  <Synonyms> (238)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (238)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (238)
Calcium salt

>  <CAS> (238)
147526-32-7

>  <URL> (238)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/04122410062D

  9  9  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 N   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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (239)
445

>  <Formula> (239)
C5H5N3O

>  <MolWeight> (239)
123.1127

>  <Cat> (239)
S1762

>  <Name> (239)
Pyrazinamide

>  <Synonyms> (239)
Pyrazinoic Acid Amide

>  <Target> (239)
Bacterial

>  <Form> (239)
free base

>  <CAS> (239)
98-96-4

>  <URL> (239)
http://selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/04122410062D

 35 38  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  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  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  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  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    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    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
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    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
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    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    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  8 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  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 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 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (240)
450

>  <Formula> (240)
C22H24N2O9

>  <MolWeight> (240)
460.43396

>  <Cat> (240)
S1773

>  <Name> (240)
Oxytetracycline (Terramycin)

>  <Synonyms> (240)
Terramycin

>  <Target> (240)
Antibiotics,Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (240)
free base

>  <CAS> (240)
79-57-2

>  <URL> (240)
http://selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04122410062D

 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> (241)
451

>  <Formula> (241)
C5H5N5S

>  <MolWeight> (241)
167.1917

>  <Cat> (241)
S1774

>  <Name> (241)
Thioguanine (NSC 752)

>  <Synonyms> (241)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (241)
DNA Methyltransferase

>  <Form> (241)
free base

>  <CAS> (241)
154-42-7

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

$$$$
Thiotepa.cdx
csChFnd80/04122410062D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   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
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  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  4  1  0  0  0  0
M  END
>  <Mol_ID> (242)
452

>  <Formula> (242)
C6H12N3PS

>  <MolWeight> (242)
189.218341

>  <Cat> (242)
S1775

>  <Name> (242)
Thiotepa

>  <Synonyms> (242)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (242)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (242)
free base

>  <CAS> (242)
52-24-4

>  <URL> (242)
http://selleckchem.com/products/thiotepa-thioplex.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  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 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (243)
454

>  <Formula> (243)
C10H11F3N2O5

>  <MolWeight> (243)
296.1999496

>  <Cat> (243)
S1778

>  <Name> (243)
Trifluridine (NSC 75520)

>  <Synonyms> (243)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (243)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (243)
free base

>  <CAS> (243)
70-00-8

>  <URL> (243)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    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  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 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
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (244)
455

>  <Formula> (244)
C8H12N4O5

>  <MolWeight> (244)
244.20468

>  <Cat> (244)
S1782

>  <Name> (244)
Azacitidine (5-Azacytidine)

>  <Synonyms> (244)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (244)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (244)
free base

>  <CAS> (244)
320-67-2

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04122410062D

 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
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    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  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  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 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (245)
456

>  <Formula> (245)
C10H13N5O4

>  <MolWeight> (245)
267.24132

>  <Cat> (245)
S1784

>  <Name> (245)
Vidarabine

>  <Synonyms> (245)
N/A

>  <Target> (245)
DNA/RNA Synthesis

>  <Form> (245)
free base

>  <CAS> (245)
5536-17-4

>  <URL> (245)
http://selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04122410062D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    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
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  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
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (246)
457

>  <Formula> (246)
C32H32O13S

>  <MolWeight> (246)
656.65368

>  <Cat> (246)
S1787

>  <Name> (246)
Teniposide

>  <Synonyms> (246)
NSC 122819, VM-26

>  <Target> (246)
Topoisomerase

>  <Form> (246)
free base

>  <CAS> (246)
29767-20-2

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

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04122410062D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  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  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 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 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 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 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (247)
458

>  <Formula> (247)
C43H51N3O11

>  <MolWeight> (247)
785.87854

>  <Cat> (247)
S1790

>  <Name> (247)
Rifaximin

>  <Synonyms> (247)
N/A

>  <Target> (247)
DNA/RNA Synthesis

>  <Form> (247)
free base

>  <CAS> (247)
80621-81-4

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    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
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  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
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (248)
459

>  <Formula> (248)
C25H38O5

>  <MolWeight> (248)
418.56622

>  <Cat> (248)
S1792

>  <Name> (248)
Simvastatin (MK 733)

>  <Synonyms> (248)
MK-0733, MK 733

>  <Target> (248)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (248)
free base

>  <CAS> (248)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (249)
461

>  <Formula> (249)
C20H21ClO4

>  <MolWeight> (249)
360.83134

>  <Cat> (249)
S1794

>  <Name> (249)
Fenofibrate (NSC-281319)

>  <Synonyms> (249)
NSC-281319

>  <Target> (249)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (249)
free base

>  <CAS> (249)
49562-28-9

>  <URL> (249)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/04122410062D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  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
  1  5  1  0  0  0  0
  3  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
  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 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
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (250)
463

>  <Formula> (250)
C13H23ClN4O3S

>  <MolWeight> (250)
350.86472

>  <Cat> (250)
S1801

>  <Name> (250)
Ranitidine Hydrochloride

>  <Synonyms> (250)
AH19065

>  <Target> (250)
Histamine Receptor

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
66357-59-3

>  <URL> (250)
http://selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 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
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (251)
466

>  <Formula> (251)
C17H18N2O6

>  <MolWeight> (251)
346.33462

>  <Cat> (251)
S1808

>  <Name> (251)
Nifedipine (BAY-a-1040)

>  <Synonyms> (251)
BAY-a-1040

>  <Target> (251)
Calcium Channel

>  <Form> (251)
free base

>  <CAS> (251)
21829-25-4

>  <URL> (251)
http://selleckchem.com/products/Nifedipine(Adalat).html

$$$$
CEENU (lomustine).cdx
csChFnd80/04122410062D

 15 15  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
    3.6458    2.8073    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    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  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
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (252)
472

>  <Formula> (252)
C9H16ClN3O2

>  <MolWeight> (252)
233.69524

>  <Cat> (252)
S1840

>  <Name> (252)
Lomustine

>  <Synonyms> (252)
NSC79037, Gleostine, CeeNU, CCNU

>  <Target> (252)
DNA/RNA Synthesis

>  <Form> (252)
free base

>  <CAS> (252)
13010-47-4

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

$$$$
clemastine fumarate.cdx
csChFnd80/04122410062D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  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 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 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 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  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  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (253)
475

>  <Formula> (253)
C25H30ClNO5

>  <MolWeight> (253)
459.9624

>  <Cat> (253)
S1847

>  <Name> (253)
Clemastine (HS-592) fumarate

>  <Synonyms> (253)
HS-592 fumarate, Meclastine fumarate

>  <Target> (253)
Autophagy,Histamine Receptor,mTOR

>  <Form> (253)
Fumarate

>  <CAS> (253)
14976-57-9

>  <URL> (253)
http://selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/04122410062D

 19 21  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
    4.8455    0.0000    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   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
    7.2662    2.7976    0.0000 C   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
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    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  2  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
  2 12  1  0  0  0  0
  9 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
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (254)
476

>  <Formula> (254)
C15H10O4

>  <MolWeight> (254)
254.2375

>  <Cat> (254)
S1849

>  <Name> (254)
Daidzein

>  <Synonyms> (254)
N/A

>  <Target> (254)
PPAR

>  <Form> (254)
free base

>  <CAS> (254)
486-66-8

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

$$$$
Methylthiouracil.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (255)
477

>  <Formula> (255)
C5H6N2OS

>  <MolWeight> (255)
142.17894

>  <Cat> (255)
S3138

>  <Name> (255)
Methylthiouracil

>  <Synonyms> (255)
NSC-193526, NSC-9378,MTU

>  <Target> (255)
ERK,Interleukins,NF-¦ÊB,TNF-alpha

>  <Form> (255)
free base

>  <CAS> (255)
56-04-2

>  <URL> (255)
http://selleckchem.com/products/methylthiouracil.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04122410062D

 10 10  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 N   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    4.1951    0.0000 C   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
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    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
  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
M  END
>  <Mol_ID> (256)
478

>  <Formula> (256)
C6H7N3O

>  <MolWeight> (256)
137.13928

>  <Cat> (256)
S1937

>  <Name> (256)
Isoniazid

>  <Synonyms> (256)
N/A

>  <Target> (256)
Fatty Acid Synthase

>  <Form> (256)
free base

>  <CAS> (256)
54-85-3

>  <URL> (256)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  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
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    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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    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    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
  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
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  4 19  1  0  0  0  0
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 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (257)
479

>  <Formula> (257)
C18H20FN3O4

>  <MolWeight> (257)
361.3675032

>  <Cat> (257)
S1940

>  <Name> (257)
Levofloxacin

>  <Synonyms> (257)
Fluoroquinolone

>  <Target> (257)
Topoisomerase

>  <Form> (257)
Free Base

>  <CAS> (257)
100986-85-4

>  <URL> (257)
http://selleckchem.com/products/levofloxacin-levaquin.html

$$$$
MENADIONE (menadione).cdx
csChFnd80/04122410062D

 13 14  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    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
    6.0580    4.1927    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  2  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
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (258)
481

>  <Formula> (258)
C11H8O2

>  <MolWeight> (258)
172.18002

>  <Cat> (258)
S1949

>  <Name> (258)
Menadione (NSC 4170)

>  <Synonyms> (258)
Vitamin K3,NSC 4170

>  <Target> (258)
CDK,DNA/RNA Synthesis,phosphatase

>  <Form> (258)
free base

>  <CAS> (258)
58-27-5

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/04122410062D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (259)
482

>  <Formula> (259)
C4H12ClN5

>  <MolWeight> (259)
165.62458

>  <Cat> (259)
S1950

>  <Name> (259)
Metformin HCl

>  <Synonyms> (259)
1,1-Dimethylbiguanide HCl

>  <Target> (259)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (259)
Hydrochloride

>  <CAS> (259)
1115-70-4

>  <URL> (259)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04122410062D

 16 18  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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   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
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (260)
483

>  <Formula> (260)
C12H8O4

>  <MolWeight> (260)
216.18952

>  <Cat> (260)
S1952

>  <Name> (260)
Methoxsalen

>  <Synonyms> (260)
Xanthotoxin, NCI-C55903

>  <Target> (260)
P450 (e.g. CYP17)

>  <Form> (260)
free base

>  <CAS> (260)
298-81-7

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04122410062D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 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
  7 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
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (261)
488

>  <Formula> (261)
C32H37NO8

>  <MolWeight> (261)
563.63808

>  <Cat> (261)
S1972

>  <Name> (261)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (261)
Istubal,ICI 46474 Citrate

>  <Target> (261)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (261)
Citrate

>  <CAS> (261)
54965-24-1

>  <URL> (261)
http://selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  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
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    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
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (262)
491

>  <Formula> (262)
C7H10N2OS

>  <MolWeight> (262)
170.2321

>  <Cat> (262)
S1988

>  <Name> (262)
Propylthiouracil

>  <Synonyms> (262)
NSC 6498, NSC 70461

>  <Target> (262)
Peroxidases

>  <Form> (262)
free base

>  <CAS> (262)
51-52-5

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

$$$$
pyrimethamine.cdx
csChFnd80/04122410062D

 17 18  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
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   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 C   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
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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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (263)
495

>  <Formula> (263)
C12H13ClN4

>  <MolWeight> (263)
248.71142

>  <Cat> (263)
S2006

>  <Name> (263)
Pyrimethamine

>  <Synonyms> (263)
RP 4753

>  <Target> (263)
DHFR

>  <Form> (263)
free base

>  <CAS> (263)
58-14-0

>  <URL> (263)
http://selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (264)
496

>  <Formula> (264)
C20H17FO3S

>  <MolWeight> (264)
356.4105832

>  <Cat> (264)
S2007

>  <Name> (264)
Sulindac

>  <Synonyms> (264)
MK-231

>  <Target> (264)
COX

>  <Form> (264)
free base

>  <CAS> (264)
38194-50-2

>  <URL> (264)
http://selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/04122410062D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (265)
499

>  <Formula> (265)
C25H22O10

>  <MolWeight> (265)
482.43618

>  <Cat> (265)
S2357

>  <Name> (265)
Silibinin (NSC 651520)

>  <Synonyms> (265)
Silybin, Silibinin A, Silymarin I, Flavobin

>  <Target> (265)
Others

>  <Form> (265)
free base

>  <CAS> (265)
22888-70-6

>  <URL> (265)
http://selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/04122410062D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
500

>  <Formula> (266)
C25H22O10

>  <MolWeight> (266)
482.43618

>  <Cat> (266)
S2358

>  <Name> (266)
Silymarin

>  <Synonyms> (266)
Silybin B

>  <Target> (266)
Antioxidant

>  <Form> (266)
free base

>  <CAS> (266)
65666-07-1

>  <URL> (266)
http://selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
503

>  <Formula> (267)
C20H20O7

>  <MolWeight> (267)
372.3686

>  <Cat> (267)
S2363

>  <Name> (267)
Tangeretin

>  <Synonyms> (267)
Tangeritin

>  <Target> (267)
Antioxidant

>  <Form> (267)
free base

>  <CAS> (267)
481-53-8

>  <URL> (267)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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  3 19  1  0  0  0  0
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 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (268)
505

>  <Formula> (268)
C19H18O3

>  <MolWeight> (268)
294.34442

>  <Cat> (268)
S2365

>  <Name> (268)
Tanshinone IIA

>  <Synonyms> (268)
Tanshinone B

>  <Target> (268)
Lipase

>  <Form> (268)
free base

>  <CAS> (268)
568-72-9

>  <URL> (268)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/04122410062D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
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 28 10  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 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
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (269)
506

>  <Formula> (269)
C33H42O19

>  <MolWeight> (269)
742.67518

>  <Cat> (269)
S2369

>  <Name> (269)
Troxerutin

>  <Synonyms> (269)
N/A

>  <Target> (269)
NLR,ROS

>  <Form> (269)
free base

>  <CAS> (269)
7085-55-4

>  <URL> (269)
http://selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/04122410062D

 36 40  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
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 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (270)
507

>  <Formula> (270)
C30H48O3

>  <MolWeight> (270)
456.70032

>  <Cat> (270)
S2370

>  <Name> (270)
Ursolic Acid

>  <Synonyms> (270)
NSC 167406, NSC-4060, Prunol, Urson, Malol

>  <Target> (270)
Others

>  <Form> (270)
free base

>  <CAS> (270)
77-52-1

>  <URL> (270)
http://selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (271)
508

>  <Formula> (271)
C11H14O3

>  <MolWeight> (271)
194.22706

>  <Cat> (271)
S2371

>  <Name> (271)
Vanillylacetone

>  <Synonyms> (271)
NSC 15335

>  <Target> (271)
NF-¦ÊB

>  <Form> (271)
free base

>  <CAS> (271)
122-48-5

>  <URL> (271)
http://selleckchem.com/products/Vanillylacetone.html

$$$$
Aloin.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (272)
512

>  <Formula> (272)
C21H22O9

>  <MolWeight> (272)
418.39398

>  <Cat> (272)
S2375

>  <Name> (272)
Aloin

>  <Synonyms> (272)
Barbaloin, Barbalin

>  <Target> (272)
Tyrosinase

>  <Form> (272)
free base

>  <CAS> (272)
1415-73-2

>  <URL> (272)
http://selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Dioscin.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (273)
516

>  <Formula> (273)
C45H72O16

>  <MolWeight> (273)
869.04358

>  <Cat> (273)
S2379

>  <Name> (273)
Dioscin

>  <Synonyms> (273)
Collettiside III, Saponin

>  <Target> (273)
Others

>  <Form> (273)
free base

>  <CAS> (273)
19057-60-4

>  <URL> (273)
http://selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
517

>  <Formula> (274)
C16H12O6

>  <MolWeight> (274)
300.26288

>  <Cat> (274)
S2380

>  <Name> (274)
Diosmetin

>  <Synonyms> (274)
Luteolin 4-methyl ether

>  <Target> (274)
P450 (e.g. CYP17)

>  <Form> (274)
free base

>  <CAS> (274)
520-34-3

>  <URL> (274)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Indirubin.cdx
csChFnd80/04122410062D

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  8 10  2  0  0  0  0
  7 11  2  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 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (275)
522

>  <Formula> (275)
C16H10N2O2

>  <MolWeight> (275)
262.2628

>  <Cat> (275)
S2386

>  <Name> (275)
Indirubin?(NSC 105327)

>  <Synonyms> (275)
NSC 105327

>  <Target> (275)
GSK-3

>  <Form> (275)
free base

>  <CAS> (275)
479-41-4

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04122410062D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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  9 13  2  0  0  0  0
 12 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 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
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 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
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M  END
>  <Mol_ID> (276)
525

>  <Formula> (276)
C27H34O14

>  <MolWeight> (276)
582.55046

>  <Cat> (276)
S2389

>  <Name> (276)
Naringin Dihydrochalcone

>  <Synonyms> (276)
N/A

>  <Target> (276)
P450 (e.g. CYP17)

>  <Form> (276)
free base

>  <CAS> (276)
18916-17-1

>  <URL> (276)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Nimesulide.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    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
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (277)
528

>  <Formula> (277)
C13H12N2O5S

>  <MolWeight> (277)
308.30978

>  <Cat> (277)
S2040

>  <Name> (277)
Nimesulide

>  <Synonyms> (277)
N/A

>  <Target> (277)
COX

>  <Form> (277)
free base

>  <CAS> (277)
51803-78-2

>  <URL> (277)
http://selleckchem.com/products/Nimesulide.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  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  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
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (278)
532

>  <Formula> (278)
C19H21ClN2O3S

>  <MolWeight> (278)
392.89964

>  <Cat> (278)
S2046

>  <Name> (278)
Pioglitazone HCl

>  <Synonyms> (278)
AD-4833, U-72107E

>  <Target> (278)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (278)
Hydrochloride

>  <CAS> (278)
112529-15-4

>  <URL> (278)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
AMG 458.cdx
csChFnd80/04122410062D

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   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (279)
537

>  <Formula> (279)
C30H29N5O5

>  <MolWeight> (279)
539.58176

>  <Cat> (279)
S2747

>  <Name> (279)
AMG-458

>  <Synonyms> (279)
N/A

>  <Target> (279)
c-Met

>  <Form> (279)
free base

>  <CAS> (279)
913376-83-7

>  <URL> (279)
http://selleckchem.com/products/amg458.html

$$$$
PHA-848125.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (280)
540

>  <Formula> (280)
C25H32N8O

>  <MolWeight> (280)
460.57458

>  <Cat> (280)
S2751

>  <Name> (280)
Milciclib (PHA-848125)

>  <Synonyms> (280)
N/A

>  <Target> (280)
Autophagy,CDK

>  <Form> (280)
free base

>  <CAS> (280)
802539-81-7

>  <URL> (280)
http://selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (281)
541

>  <Formula> (281)
C15H17FN4O3

>  <MolWeight> (281)
320.3188832

>  <Cat> (281)
S1756

>  <Name> (281)
Enoxacin

>  <Synonyms> (281)
AT-2266, CI919, Pd107779, NSC 629661

>  <Target> (281)
Topoisomerase

>  <Form> (281)
free base

>  <CAS> (281)
74011-58-8

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

$$$$
AT13387.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (282)
543

>  <Formula> (282)
C24H31N3O3

>  <MolWeight> (282)
409.52124

>  <Cat> (282)
S1163

>  <Name> (282)
Onalespib (AT13387)

>  <Synonyms> (282)
N/A

>  <Target> (282)
HSP (HSP90)

>  <Form> (282)
free base

>  <CAS> (282)
912999-49-6

>  <URL> (282)
http://selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (283)
545

>  <Formula> (283)
C20H17Cl2N9O2

>  <MolWeight> (283)
486.31408

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S2745

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CHIR-98014

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CT98014

>  <Target> (283)
GSK-3

>  <Form> (283)
free base

>  <CAS> (283)
252935-94-7

>  <URL> (283)
http://selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (284)
546

>  <Formula> (284)
C20H20N4O3

>  <MolWeight> (284)
364.3978

>  <Cat> (284)
S1159

>  <Name> (284)
Ganetespib (STA-9090)

>  <Synonyms> (284)
N/A

>  <Target> (284)
Apoptosis related,HSP (HSP90)

>  <Form> (284)
free base

>  <CAS> (284)
888216-25-9

>  <URL> (284)
http://selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (285)
547

>  <Formula> (285)
C25H23N5O2

>  <MolWeight> (285)
425.48242

>  <Cat> (285)
S2750

>  <Name> (285)
GW788388

>  <Synonyms> (285)
N/A

>  <Target> (285)
TGF-beta/Smad

>  <Form> (285)
free base

>  <CAS> (285)
452342-67-5

>  <URL> (285)
http://selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/04122410062D

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548

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C29H26ClFN4O4S

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S2111

>  <Name> (286)
Lapatinib (GW-572016)

>  <Synonyms> (286)
GSK572016, GW2016

>  <Target> (286)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (286)
free base

>  <CAS> (286)
231277-92-2

>  <URL> (286)
http://selleckchem.com/products/lapatinib.html

$$$$

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M  END
>  <Mol_ID> (287)
550

>  <Formula> (287)
C32H29F3N6O6

>  <MolWeight> (287)
650.6044696

>  <Cat> (287)
S2749

>  <Name> (287)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (287)
N/A

>  <Target> (287)
mTOR,PI3K

>  <Form> (287)
maleate

>  <CAS> (287)
1245537-68-1

>  <URL> (287)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (288)
552

>  <Formula> (288)
C25H21N7O3

>  <MolWeight> (288)
467.47934

>  <Cat> (288)
S1219

>  <Name> (288)
YM201636

>  <Synonyms> (288)
N/A

>  <Target> (288)
Autophagy,PI3K,PIKfyve

>  <Form> (288)
free base

>  <CAS> (288)
371942-69-7

>  <URL> (288)
http://selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04122410062D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (289)
554

>  <Formula> (289)
C25H30ClI2NO3

>  <MolWeight> (289)
681.77254

>  <Cat> (289)
S1979

>  <Name> (289)
Amiodarone (NSC 85442) HCl

>  <Synonyms> (289)
Amiodar,Amiodarone hydrochloride,Nexterone

>  <Target> (289)
Autophagy,Potassium Channel

>  <Form> (289)
Hydrochloride

>  <CAS> (289)
19774-82-4

>  <URL> (289)
http://selleckchem.com/products/amiodarone-hcl.html

$$$$
KW-2478.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (290)
556

>  <Formula> (290)
C30H42N2O9

>  <MolWeight> (290)
574.66248

>  <Cat> (290)
S2685

>  <Name> (290)
KW-2478

>  <Synonyms> (290)
N/A

>  <Target> (290)
HSP (HSP90)

>  <Form> (290)
free base

>  <CAS> (290)
819812-04-9

>  <URL> (290)
http://selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/04122410062D

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557

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C6H7N5

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149.15328

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S2767

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3-Methyladenine (3-MA)

>  <Synonyms> (291)
NSC 66389

>  <Target> (291)
Autophagy,Mitophagy,PI3K

>  <Form> (291)
free base

>  <CAS> (291)
5142-23-4

>  <URL> (291)
http://selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (292)
559

>  <Formula> (292)
C23H26IN7O2S

>  <MolWeight> (292)
591.46771

>  <Cat> (292)
S1274

>  <Name> (292)
BX-795

>  <Synonyms> (292)
N/A

>  <Target> (292)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (292)
free base

>  <CAS> (292)
702675-74-9

>  <URL> (292)
http://selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (293)
560

>  <Formula> (293)
C20H23BrN8O

>  <MolWeight> (293)
471.35362

>  <Cat> (293)
S1275

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BX-912

>  <Synonyms> (293)
N/A

>  <Target> (293)
PDK

>  <Form> (293)
free base

>  <CAS> (293)
702674-56-4

>  <URL> (293)
http://selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (294)
561

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C21H28BN3O5

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S1157

>  <Name> (294)
Delanzomib (CEP-18770)

>  <Synonyms> (294)
N/A

>  <Target> (294)
Proteasome

>  <Form> (294)
free base

>  <CAS> (294)
847499-27-8

>  <URL> (294)
http://selleckchem.com/products/cep-18770.html

$$$$
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  1 13  1  0  0  0  0
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M  END
>  <Mol_ID> (295)
563

>  <Formula> (295)
C17H16N2O3

>  <MolWeight> (295)
296.32054

>  <Cat> (295)
S2012

>  <Name> (295)
PCI-34051

>  <Synonyms> (295)
N/A

>  <Target> (295)
Apoptosis related,HDAC

>  <Form> (295)
free base

>  <CAS> (295)
950762-95-5

>  <URL> (295)
http://selleckchem.com/products/pci-34051.html

$$$$
RG108.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
565

>  <Formula> (296)
C19H14N2O4

>  <MolWeight> (296)
334.32546

>  <Cat> (296)
S2821

>  <Name> (296)
RG108

>  <Synonyms> (296)
N-Phthalyl-L-tryptophan

>  <Target> (296)
DNA Methyltransferase

>  <Form> (296)
free base

>  <CAS> (296)
48208-26-0

>  <URL> (296)
http://selleckchem.com/products/rg108.html

$$$$
CUDC-907.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (297)
568

>  <Formula> (297)
C23H24N8O4S

>  <MolWeight> (297)
508.55286

>  <Cat> (297)
S2759

>  <Name> (297)
Fimepinostat (CUDC-907)

>  <Synonyms> (297)
N/A

>  <Target> (297)
Apoptosis related,HDAC,PI3K

>  <Form> (297)
free base

>  <CAS> (297)
1339928-25-4

>  <URL> (297)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$
BMS265246.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (298)
571

>  <Formula> (298)
C18H17F2N3O2

>  <MolWeight> (298)
345.3432864

>  <Cat> (298)
S2014

>  <Name> (298)
BMS-265246

>  <Synonyms> (298)
N/A

>  <Target> (298)
CDK

>  <Form> (298)
free base

>  <CAS> (298)
582315-72-8

>  <URL> (298)
http://selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (299)
573

>  <Formula> (299)
C20H21N3O2

>  <MolWeight> (299)
335.39964

>  <Cat> (299)
S2186

>  <Name> (299)
SB505124

>  <Synonyms> (299)
N/A

>  <Target> (299)
TGF-beta/Smad

>  <Form> (299)
free base

>  <CAS> (299)
694433-59-5

>  <URL> (299)
http://selleckchem.com/products/sb-505124.html

$$$$
Nocodazole.cdx
csChFnd80/04122410062D

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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
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  5  9  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
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
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 16 20  1  0  0  0  0
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  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (300)
575

>  <Formula> (300)
C14H11N3O3S

>  <MolWeight> (300)
301.32044

>  <Cat> (300)
S2775

>  <Name> (300)
Nocodazole (R17934)

>  <Synonyms> (300)
Oncodazole, NSC238159

>  <Target> (300)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (300)
free base

>  <CAS> (300)
31430-18-9

>  <URL> (300)
http://selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/04122410062D

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  5  1  1  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (301)
576

>  <Formula> (301)
C22H28O2S2

>  <MolWeight> (301)
388.58652

>  <Cat> (301)
S2776

>  <Name> (301)
Devimistat (CPI-613)

>  <Synonyms> (301)
N/A

>  <Target> (301)
Apoptosis related,Dehydrogenase

>  <Form> (301)
free base

>  <CAS> (301)
95809-78-2

>  <URL> (301)
http://selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (302)
577

>  <Formula> (302)
C20H25ClN4O3S

>  <MolWeight> (302)
436.9555

>  <Cat> (302)
S2777

>  <Name> (302)
PF-5274857

>  <Synonyms> (302)
N/A

>  <Target> (302)
Hedgehog/Smoothened

>  <Form> (302)
free base

>  <CAS> (302)
1373615-35-0

>  <URL> (302)
http://selleckchem.com/products/pf-5274857.html

$$$$
M344.cdx
csChFnd80/04122410062D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (303)
579

>  <Formula> (303)
C16H25N3O3

>  <MolWeight> (303)
307.388

>  <Cat> (303)
S2779

>  <Name> (303)
M344

>  <Synonyms> (303)
N/A

>  <Target> (303)
HDAC

>  <Form> (303)
free base

>  <CAS> (303)
251456-60-7

>  <URL> (303)
http://selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (304)
580

>  <Formula> (304)
C14H12O3S2

>  <MolWeight> (304)
292.37328

>  <Cat> (304)
S2781

>  <Name> (304)
RITA (NSC 652287)

>  <Synonyms> (304)
N/A

>  <Target> (304)
E3 Ligase ,p53

>  <Form> (304)
free base

>  <CAS> (304)
213261-59-7

>  <URL> (304)
http://selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (305)
581

>  <Formula> (305)
C25H30N6O3

>  <MolWeight> (305)
462.5441

>  <Cat> (305)
S2783

>  <Name> (305)
Vistusertib (AZD2014)

>  <Synonyms> (305)
N/A

>  <Target> (305)
Apoptosis related,Autophagy,mTOR

>  <Form> (305)
free base

>  <CAS> (305)
1009298-59-2

>  <URL> (305)
http://selleckchem.com/products/azd2014.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    4.8497    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> (306)
584

>  <Formula> (306)
C19H17ClN2O3

>  <MolWeight> (306)
356.80288

>  <Cat> (306)
S2787

>  <Name> (306)
Laquinimod

>  <Synonyms> (306)
ABR-215062, LAQ

>  <Target> (306)
Immunology & Inflammation related

>  <Form> (306)
free base

>  <CAS> (306)
248281-84-7

>  <URL> (306)
http://selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Cabazitaxel.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (307)
591

>  <Formula> (307)
C45H57NO14

>  <MolWeight> (307)
835.93238

>  <Cat> (307)
S3022

>  <Name> (307)
Cabazitaxel (XRP6258)

>  <Synonyms> (307)
RPR-116258A, TXD 258, Taxoid XRP6258

>  <Target> (307)
Autophagy,Microtubule Associated

>  <Form> (307)
free base

>  <CAS> (307)
183133-96-2

>  <URL> (307)
http://selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Bufexamac.cdx
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (308)
592

>  <Formula> (308)
C12H17NO3

>  <MolWeight> (308)
223.26828

>  <Cat> (308)
S3023

>  <Name> (308)
Bufexamac

>  <Synonyms> (308)
Bufexamic acid

>  <Target> (308)
COX,IFN

>  <Form> (308)
free base

>  <CAS> (308)
2438-72-4

>  <URL> (308)
http://selleckchem.com/products/bufexamac.html

$$$$
Lamotrigine.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (309)
593

>  <Formula> (309)
C9H7Cl2N5

>  <MolWeight> (309)
256.09138

>  <Cat> (309)
S3024

>  <Name> (309)
Lamotrigine

>  <Synonyms> (309)
BW-430C,LTG

>  <Target> (309)
5-HT Receptor,Sodium Channel

>  <Form> (309)
free base

>  <CAS> (309)
84057-84-1

>  <URL> (309)
http://selleckchem.com/products/lamotrigine.html

$$$$
PMSF.cdx
csChFnd80/04122410062D

 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
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  6  2  0  0  0  0
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  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> (310)
594

>  <Formula> (310)
C7H7FO2S

>  <MolWeight> (310)
174.1926832

>  <Cat> (310)
S3025

>  <Name> (310)
PMSF

>  <Synonyms> (310)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (310)
Cysteine Protease,Serine Protease

>  <Form> (310)
free base

>  <CAS> (310)
329-98-6

>  <URL> (310)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Piceatannol.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    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
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   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
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   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
  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
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (311)
595

>  <Formula> (311)
C14H12O4

>  <MolWeight> (311)
244.24268

>  <Cat> (311)
S3026

>  <Name> (311)
Piceatannol

>  <Synonyms> (311)
N/A

>  <Target> (311)
Arginase,Syk

>  <Form> (311)
free base

>  <CAS> (311)
10083-24-6

>  <URL> (311)
http://selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/04122410062D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    8.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1061    0.0000 N   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
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  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
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
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 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (312)
596

>  <Formula> (312)
C25H22N6O2

>  <MolWeight> (312)
438.48118

>  <Cat> (312)
S2791

>  <Name> (312)
Sotrastaurin (AEB071)

>  <Synonyms> (312)
AEB071

>  <Target> (312)
PKC

>  <Form> (312)
free base

>  <CAS> (312)
425637-18-9

>  <URL> (312)
http://selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/04122410062D

 36 40  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (313)
598

>  <Formula> (313)
C27H31Br2ClN4O2

>  <MolWeight> (313)
638.82164

>  <Cat> (313)
S2797

>  <Name> (313)
Lonafarnib (SCH66336)

>  <Synonyms> (313)
SCH66336

>  <Target> (313)
Ras,Transferase

>  <Form> (313)
free base

>  <CAS> (313)
193275-84-2

>  <URL> (313)
http://selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/04122410062D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    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
    8.6019    3.7625    0.0000 C   0  0  0  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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    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3312    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4893    9.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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  1 18  1  1  0  0  0
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  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (314)
599

>  <Formula> (314)
C27H44O7

>  <MolWeight> (314)
480.63406

>  <Cat> (314)
S2417

>  <Name> (314)
20-Hydroxyecdysone

>  <Synonyms> (314)
Ecdysterone, 20E, B-ecdysone, Commisterone, Crustecdysone

>  <Target> (314)
ADC Cytotoxin,Caspase

>  <Form> (314)
free base

>  <CAS> (314)
5289-74-7

>  <URL> (314)
http://selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    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
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (315)
601

>  <Formula> (315)
C26H22N2O2

>  <MolWeight> (315)
394.46508

>  <Cat> (315)
S2804

>  <Name> (315)
Sirtinol

>  <Synonyms> (315)
N/A

>  <Target> (315)
Sirtuin

>  <Form> (315)
free base

>  <CAS> (315)
410536-97-9

>  <URL> (315)
http://selleckchem.com/products/sirtinol.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/04122410062D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3645    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
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  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  1  1  0  0  0  0
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 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (316)
603

>  <Formula> (316)
C26H32N2O

>  <MolWeight> (316)
388.54508

>  <Cat> (316)
S2803

>  <Name> (316)
Galeterone

>  <Synonyms> (316)
TOK-001

>  <Target> (316)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (316)
free base

>  <CAS> (316)
851983-85-2

>  <URL> (316)
http://selleckchem.com/products/galeterone-tok-001.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04122410062D

 53 58  0  0  0  0  0  0  0  0999 V2000
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    2.5330    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (317)
604

>  <Formula> (317)
C41H42N4O8

>  <MolWeight> (317)
718.79418

>  <Cat> (317)
S1786

>  <Name> (317)
Verteporfin (CL 318952)

>  <Synonyms> (317)
CL 318952, Visudyne

>  <Target> (317)
Apoptosis related,Autophagy,TEAD,VDA,YAP

>  <Form> (317)
free base

>  <CAS> (317)
129497-78-5

>  <URL> (317)
http://selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (318)
605

>  <Formula> (318)
C38H54N6O11S

>  <MolWeight> (318)
802.93396

>  <Cat> (318)
S1457

>  <Name> (318)
Atazanavir (BMS-232632) Sulfate

>  <Synonyms> (318)
BMS-232632-05, Reyataz

>  <Target> (318)
HIV Protease

>  <Form> (318)
Sulfate

>  <CAS> (318)
229975-97-7

>  <URL> (318)
http://selleckchem.com/products/Atazanavir.html

$$$$
GDC-0068.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (319)
607

>  <Formula> (319)
C24H32ClN5O2

>  <MolWeight> (319)
457.99618

>  <Cat> (319)
S2808

>  <Name> (319)
Ipatasertib (GDC-0068)

>  <Synonyms> (319)
RG7440

>  <Target> (319)
Akt

>  <Form> (319)
free base

>  <CAS> (319)
1001264-89-6

>  <URL> (319)
http://selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/04122410062D

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>  <Cat> (320)
S2817

>  <Name> (320)
Torin 2

>  <Synonyms> (320)
N/A

>  <Target> (320)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (320)
free base

>  <CAS> (320)
1223001-51-1

>  <URL> (320)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (321)
612

>  <Formula> (321)
C19H22F3N5O2S

>  <MolWeight> (321)
441.4704896

>  <Cat> (321)
S2814

>  <Name> (321)
Alpelisib (BYL719)

>  <Synonyms> (321)
N/A

>  <Target> (321)
PI3K

>  <Form> (321)
free base

>  <CAS> (321)
1217486-61-7

>  <URL> (321)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (322)
614

>  <Formula> (322)
C24H26N6O2S

>  <MolWeight> (322)
462.56724

>  <Cat> (322)
S2806

>  <Name> (322)
CEP-33779

>  <Synonyms> (322)
N/A

>  <Target> (322)
JAK

>  <Form> (322)
free base

>  <CAS> (322)
1257704-57-6

>  <URL> (322)
http://selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (323)
615

>  <Formula> (323)
C15H15N3O2

>  <MolWeight> (323)
269.2985

>  <Cat> (323)
S2818

>  <Name> (323)
Tacedinaline (CI994)

>  <Synonyms> (323)
PD-123654, GOE-5549, Acetyldinaline

>  <Target> (323)
HDAC

>  <Form> (323)
free base

>  <CAS> (323)
112522-64-2

>  <URL> (323)
http://selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (324)
617

>  <Formula> (324)
C27H30ClNO10

>  <MolWeight> (324)
563.9808

>  <Cat> (324)
S3035

>  <Name> (324)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (324)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (324)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (324)
Hydrochloride

>  <CAS> (324)
23541-50-6

>  <URL> (324)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (325)
618

>  <Formula> (325)
C23H25ClN6O3

>  <MolWeight> (325)
468.936

>  <Cat> (325)
S2820

>  <Name> (325)
TAE226 (NVP-TAE226)

>  <Synonyms> (325)
N/A

>  <Target> (325)
Apoptosis related,FAK,Pyk2

>  <Form> (325)
free base

>  <CAS> (325)
761437-28-9

>  <URL> (325)
http://selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/04122410062D

 22 24  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
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (326)
619

>  <Formula> (326)
C15H10O7

>  <MolWeight> (326)
302.2357

>  <Cat> (326)
S2391

>  <Name> (326)
Quercetin (NSC 9221)

>  <Synonyms> (326)
Sophoretin, C.I. 75720

>  <Target> (326)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (326)
Free Base

>  <CAS> (326)
117-39-5

>  <URL> (326)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  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
M  END
>  <Mol_ID> (327)
622

>  <Formula> (327)
C15H12O5

>  <MolWeight> (327)
272.25278

>  <Cat> (327)
S2394

>  <Name> (327)
Naringenin

>  <Synonyms> (327)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (327)
P450 (e.g. CYP17)

>  <Form> (327)
free base

>  <CAS> (327)
480-41-1

>  <URL> (327)
http://selleckchem.com/products/naringenin.html

$$$$
Salidroside.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    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
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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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
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 10 11  1  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> (328)
623

>  <Formula> (328)
C14H20O7

>  <MolWeight> (328)
300.3044

>  <Cat> (328)
S2396

>  <Name> (328)
Salidroside

>  <Synonyms> (328)
Rhodioloside

>  <Target> (328)
Mitophagy,mTOR,PREP

>  <Form> (328)
free base

>  <CAS> (328)
10338-51-9

>  <URL> (328)
http://selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Pramipexole.cdx
csChFnd80/04122410062D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  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
  4 11  1  0  0  0  0
 11 12  2  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
M  END
>  <Mol_ID> (329)
625

>  <Formula> (329)
C10H21Cl2N3OS

>  <MolWeight> (329)
302.26424

>  <Cat> (329)
S2011

>  <Name> (329)
Pramipexole 2HCl Monohydrate

>  <Synonyms> (329)
N/A

>  <Target> (329)
Dopamine Receptor

>  <Form> (329)
Dihydrochloride monohydrate

>  <CAS> (329)
191217-81-9

>  <URL> (329)
http://selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (330)
634

>  <Formula> (330)
C17H14Cl2F2N2O3

>  <MolWeight> (330)
403.2074664

>  <Cat> (330)
S2131

>  <Name> (330)
Roflumilast (B9302-107)

>  <Synonyms> (330)
APTA 2217, B9302-107, BY 217, BYK 20869

>  <Target> (330)
PDE

>  <Form> (330)
free base

>  <CAS> (330)
162401-32-3

>  <URL> (330)
http://selleckchem.com/products/Roflumilast(Daxas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (331)
638

>  <Formula> (331)
C24H31FO6

>  <MolWeight> (331)
434.4977432

>  <Cat> (331)
S3124

>  <Name> (331)
Dexamethasone Acetate

>  <Synonyms> (331)
NSC 39471,Dexamethasone 21-acetate

>  <Target> (331)
Complement System,COVID-19,IL Receptor

>  <Form> (331)
free base

>  <CAS> (331)
1177-87-3

>  <URL> (331)
http://selleckchem.com/products/dexamethasone-acetate.html

$$$$
LDE225.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (332)
646

>  <Formula> (332)
C26H26F3N3O3

>  <MolWeight> (332)
485.4981496

>  <Cat> (332)
S2151

>  <Name> (332)
Sonidegib (NVP-LDE225)

>  <Synonyms> (332)
Erismodegib

>  <Target> (332)
Hedgehog/Smoothened

>  <Form> (332)
free base

>  <CAS> (332)
956697-53-3

>  <URL> (332)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (333)
648

>  <Formula> (333)
C20H20N4O

>  <MolWeight> (333)
332.399

>  <Cat> (333)
S2158

>  <Name> (333)
KW-2449

>  <Synonyms> (333)
N/A

>  <Target> (333)
Aurora Kinase,Bcr-Abl,FLT3

>  <Form> (333)
free base

>  <CAS> (333)
1000669-72-6

>  <URL> (333)
http://selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/04122410062D

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   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2199    7.7807    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
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  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (334)
650

>  <Formula> (334)
C24H16F6N6O

>  <MolWeight> (334)
518.4138592

>  <Cat> (334)
S2161

>  <Name> (334)
RAF265 (CHIR-265)

>  <Synonyms> (334)
N/A

>  <Target> (334)
Apoptosis related,Raf,VEGFR

>  <Form> (334)
free base

>  <CAS> (334)
927880-90-8

>  <URL> (334)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/04122410062D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (335)
651

>  <Formula> (335)
C24H30ClN3O5

>  <MolWeight> (335)
475.9651

>  <Cat> (335)
S2170

>  <Name> (335)
Givinostat (ITF2357)

>  <Synonyms> (335)
N/A

>  <Target> (335)
HDAC

>  <Form> (335)
Chloride

>  <CAS> (335)
732302-99-7

>  <URL> (335)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/04122410062D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    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
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  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (336)
652

>  <Formula> (336)
C9H6O4

>  <MolWeight> (336)
178.14154

>  <Cat> (336)
S2554

>  <Name> (336)
Daphnetin

>  <Synonyms> (336)
N/A

>  <Target> (336)
EGFR,PKA,PKC

>  <Form> (336)
free base

>  <CAS> (336)
486-35-1

>  <URL> (336)
http://selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04122410062D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (337)
653

>  <Formula> (337)
C7H17Cl2N2O3P

>  <MolWeight> (337)
279.101241

>  <Cat> (337)
S2057

>  <Name> (337)
Cyclophosphamide (NSC-26271) Monohydrate

>  <Synonyms> (337)
Cytoxan Monohydrate

>  <Target> (337)
DNA alkylator

>  <Form> (337)
Monohydrate

>  <CAS> (337)
6055-19-2

>  <URL> (337)
http://selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (338)
654

>  <Formula> (338)
C19H20N4O

>  <MolWeight> (338)
320.3883

>  <Cat> (338)
S2178

>  <Name> (338)
AG-14361

>  <Synonyms> (338)
N/A

>  <Target> (338)
PARP

>  <Form> (338)
free base

>  <CAS> (338)
328543-09-5

>  <URL> (338)
http://selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/04122410062D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (339)
655

>  <Formula> (339)
C23H25ClFN7O

>  <MolWeight> (339)
469.9423032

>  <Cat> (339)
S2179

>  <Name> (339)
Gandotinib (LY2784544)

>  <Synonyms> (339)
N/A

>  <Target> (339)
JAK

>  <Form> (339)
free base

>  <CAS> (339)
1229236-86-5

>  <URL> (339)
http://selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (340)
656

>  <Formula> (340)
C14H19BCl2N2O4

>  <MolWeight> (340)
361.02866

>  <Cat> (340)
S2180

>  <Name> (340)
Ixazomib (MLN2238)

>  <Synonyms> (340)
N/A

>  <Target> (340)
Autophagy,Proteasome

>  <Form> (340)
Free Base

>  <CAS> (340)
1072833-77-2

>  <URL> (340)
http://selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (341)
660

>  <Formula> (341)
C20H23BCl2N2O9

>  <MolWeight> (341)
517.12162

>  <Cat> (341)
S2181

>  <Name> (341)
Ixazomib Citrate (MLN9708) Analogue

>  <Synonyms> (341)
N/A

>  <Target> (341)
Autophagy,Proteasome

>  <Form> (341)
free base

>  <CAS> (341)
1201902-80-8

>  <URL> (341)
http://selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (342)
661

>  <Formula> (342)
C31H34Cl2N2O3

>  <MolWeight> (342)
553.51926

>  <Cat> (342)
S2182

>  <Name> (342)
SB743921 HCl

>  <Synonyms> (342)
N/A

>  <Target> (342)
Kinesin

>  <Form> (342)
Hydrochloride

>  <CAS> (342)
940929-33-9

>  <URL> (342)
http://selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/04122410062D

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>  <Formula> (343)
C48H74O14

>  <MolWeight> (343)
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>  <Cat> (343)
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>  <Name> (343)
Ivermectin (MK-933)

>  <Synonyms> (343)
MK-933

>  <Target> (343)
AChR,Autophagy,Chloride Channel,COVID-19,HIV,Mitophagy,P2 Receptor

>  <Form> (343)
Free Base

>  <CAS> (343)
70288-86-7

>  <URL> (343)
http://selleckchem.com/products/Ivermectin.html

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>  <Formula> (344)
C27H28F3N5O2S

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>  <Name> (344)
GSK461364

>  <Synonyms> (344)
GSK461364A

>  <Target> (344)
PLK

>  <Form> (344)
free base

>  <CAS> (344)
929095-18-1

>  <URL> (344)
http://selleckchem.com/products/GSK461364.html

$$$$
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>  <Formula> (345)
C24H30N6O2

>  <MolWeight> (345)
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>  <Cat> (345)
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>  <Name> (345)
Lexibulin (CYT997)

>  <Synonyms> (345)
SRI-32007

>  <Target> (345)
Microtubule Associated

>  <Form> (345)
free base

>  <CAS> (345)
917111-44-5

>  <URL> (345)
http://selleckchem.com/products/CYT997.html

$$$$
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>  <Mol_ID> (346)
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>  <Formula> (346)
C20H22F3N5O

>  <MolWeight> (346)
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>  <Name> (346)
SGI-1776 free base

>  <Synonyms> (346)
N/A

>  <Target> (346)
Apoptosis related,Autophagy,FLT3,Haspin Kinase,Pim

>  <Form> (346)
free base

>  <CAS> (346)
1025065-69-3

>  <URL> (346)
http://selleckchem.com/products/SGI-1776.html

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csChFnd80/04122410062D

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>  <Mol_ID> (347)
673

>  <Formula> (347)
C22H19N7O

>  <MolWeight> (347)
397.43256

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PIK-293

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N/A

>  <Target> (347)
PI3K

>  <Form> (347)
free base

>  <CAS> (347)
900185-01-5

>  <URL> (347)
http://selleckchem.com/products/PIK-293.html

$$$$
DAPT.cdx
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DAPT (GSI-IX)

>  <Synonyms> (348)
LY-374973

>  <Target> (348)
Apoptosis related,Autophagy,Beta Amyloid,Secretase

>  <Form> (348)
free base

>  <CAS> (348)
208255-80-5

>  <URL> (348)
http://selleckchem.com/products/DAPT-GSI-IX.html

$$$$
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 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
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (349)
678

>  <Formula> (349)
C33H45ClN4O9

>  <MolWeight> (349)
677.1848

>  <Cat> (349)
S2217

>  <Name> (349)
Irinotecan (CPT-11) HCl Trihydrate

>  <Synonyms> (349)
CPT-11 HCl Trihydrate

>  <Target> (349)
Topoisomerase

>  <Form> (349)
HCl & trihydrat

>  <CAS> (349)
136572-09-3

>  <URL> (349)
http://selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/04122410062D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    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  2  0  0  0  0
  9  5  1  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  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (350)
679

>  <Formula> (350)
C16H16N6O

>  <MolWeight> (350)
308.33784

>  <Cat> (350)
S2218

>  <Name> (350)
Torkinib (PP242)

>  <Synonyms> (350)
N/A

>  <Target> (350)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (350)
free base

>  <CAS> (350)
1092351-67-1

>  <URL> (350)
http://selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    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
    3.6331    5.5927    0.0000 C   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
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    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
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  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
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (351)
682

>  <Formula> (351)
C22H18O11

>  <MolWeight> (351)
458.37172

>  <Cat> (351)
S2250

>  <Name> (351)
(-)-Epigallocatechin Gallate

>  <Synonyms> (351)
EGCG

>  <Target> (351)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (351)
free base

>  <CAS> (351)
989-51-5

>  <URL> (351)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    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  2  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  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  5  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
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (352)
683

>  <Formula> (352)
C18H16O7

>  <MolWeight> (352)
344.31544

>  <Cat> (352)
S2252

>  <Name> (352)
(+)-Usniacin

>  <Synonyms> (352)
D-Usnic Acid

>  <Target> (352)
Others

>  <Form> (352)
free base

>  <CAS> (352)
7562-61-0

>  <URL> (352)
http://selleckchem.com/products/Usniacin-D-Usnic-acid.html

$$$$
AESCULIN.cdx
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    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  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
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  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
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (353)
686

>  <Formula> (353)
C15H16O9

>  <MolWeight> (353)
340.28214

>  <Cat> (353)
S2258

>  <Name> (353)
Esculin

>  <Synonyms> (353)
Aesculin

>  <Target> (353)
Others

>  <Form> (353)
free base

>  <CAS> (353)
531-75-9

>  <URL> (353)
http://selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (354)
688

>  <Formula> (354)
C20H30O5

>  <MolWeight> (354)
350.4492

>  <Cat> (354)
S2261

>  <Name> (354)
Andrographolide

>  <Synonyms> (354)
N/A

>  <Target> (354)
NF-¦ÊB

>  <Form> (354)
free base

>  <CAS> (354)
5508-58-7

>  <URL> (354)
http://selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   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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  4  5  1  0  0  0  0
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 10  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
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M  END
>  <Mol_ID> (355)
689

>  <Formula> (355)
C15H10O5

>  <MolWeight> (355)
270.2369

>  <Cat> (355)
S2262

>  <Name> (355)
Apigenin (LY 080400)

>  <Synonyms> (355)
NSC 83244

>  <Target> (355)
P450 (e.g. CYP17)

>  <Form> (355)
free base

>  <CAS> (355)
520-36-5

>  <URL> (355)
http://selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (356)
690

>  <Formula> (356)
C12H16O7

>  <MolWeight> (356)
272.25124

>  <Cat> (356)
S2263

>  <Name> (356)
Arbutin

>  <Synonyms> (356)
Uva,p-Arbutin, ¦Â-Arbutin

>  <Target> (356)
Tyrosinase

>  <Form> (356)
free base

>  <CAS> (356)
497-76-7

>  <URL> (356)
http://selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/04122410062D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
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 18 33  1  1  0  0  0
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 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (357)
692

>  <Formula> (357)
C30H48O5

>  <MolWeight> (357)
488.69912

>  <Cat> (357)
S2266

>  <Name> (357)
Asiatic Acid

>  <Synonyms> (357)
Dammarolic acid, Asiantic acid

>  <Target> (357)
p38 MAPK

>  <Form> (357)
free base

>  <CAS> (357)
464-92-6

>  <URL> (357)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (358)
693

>  <Formula> (358)
C15H10O5

>  <MolWeight> (358)
270.2369

>  <Cat> (358)
S2268

>  <Name> (358)
Baicalein

>  <Synonyms> (358)
N/A

>  <Target> (358)
P450 (e.g. CYP17),PREP

>  <Form> (358)
free base

>  <CAS> (358)
491-67-8

>  <URL> (358)
http://selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    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
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (359)
695

>  <Formula> (359)
C21H18O11

>  <MolWeight> (359)
446.36102

>  <Cat> (359)
S2269

>  <Name> (359)
Baicalin (NSC-661431)

>  <Synonyms> (359)
N/A

>  <Target> (359)
GABA Receptor,PREP

>  <Form> (359)
free base

>  <CAS> (359)
21967-41-9

>  <URL> (359)
http://selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/04122410062D

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    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
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 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
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 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
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  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (360)
696

>  <Formula> (360)
C38H72N2O12

>  <MolWeight> (360)
748.98448

>  <Cat> (360)
s1835

>  <Name> (360)
Azithromycin (CP-62993)

>  <Synonyms> (360)
XZ-450,CP-62993

>  <Target> (360)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (360)
Free Base

>  <CAS> (360)
83905-01-5

>  <URL> (360)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
VX 765.cdx
csChFnd80/04122410062D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (361)
697

>  <Formula> (361)
C24H33ClN4O6

>  <MolWeight> (361)
508.99502

>  <Cat> (361)
S2228

>  <Name> (361)
Belnacasan (VX-765)

>  <Synonyms> (361)
N/A

>  <Target> (361)
Caspase

>  <Form> (361)
free base

>  <CAS> (361)
273404-37-8

>  <URL> (361)
http://selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/04122410062D

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 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (362)
698

>  <Formula> (362)
C14H16O9

>  <MolWeight> (362)
328.27144

>  <Cat> (362)
S2270

>  <Name> (362)
Bergenin

>  <Synonyms> (362)
Cuscutin

>  <Target> (362)
Others

>  <Form> (362)
free base

>  <CAS> (362)
477-90-7

>  <URL> (362)
http://selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  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
M  END
>  <Mol_ID> (363)
699

>  <Formula> (363)
C20H18ClNO4

>  <MolWeight> (363)
371.81422

>  <Cat> (363)
S2271

>  <Name> (363)
Berberine chloride (NSC 646666)

>  <Synonyms> (363)
Natural Yellow 18 chloride

>  <Target> (363)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (363)
chloride

>  <CAS> (363)
633-65-8

>  <URL> (363)
http://selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 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 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (364)
702

>  <Formula> (364)
C16H18O9

>  <MolWeight> (364)
354.30872

>  <Cat> (364)
S2280

>  <Name> (364)
Chlorogenic Acid

>  <Synonyms> (364)
NSC 407296, Heriguard

>  <Target> (364)
Others

>  <Form> (364)
free base

>  <CAS> (364)
327-97-9

>  <URL> (364)
http://selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    3.4951    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    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    5.5927    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 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
M  END
>  <Mol_ID> (365)
703

>  <Formula> (365)
C15H10O4

>  <MolWeight> (365)
254.2375

>  <Cat> (365)
S2281

>  <Name> (365)
Chrysin

>  <Synonyms> (365)
NSC 407436

>  <Target> (365)
Others

>  <Form> (365)
free base

>  <CAS> (365)
480-40-0

>  <URL> (365)
http://selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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  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
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (366)
705

>  <Formula> (366)
C19H20O3

>  <MolWeight> (366)
296.3603

>  <Cat> (366)
S2285

>  <Name> (366)
Cryptotanshinone

>  <Synonyms> (366)
Tanshinone C

>  <Target> (366)
Apoptosis related,Autophagy,STAT

>  <Form> (366)
free base

>  <CAS> (366)
35825-57-1

>  <URL> (366)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04122410062D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 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
  3 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
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (367)
706

>  <Formula> (367)
C20H25ClN2O5

>  <MolWeight> (367)
408.8759

>  <Cat> (367)
S1905

>  <Name> (367)
Amlodipine

>  <Synonyms> (367)
UK-48340

>  <Target> (367)
Calcium Channel

>  <Form> (367)
free base

>  <CAS> (367)
88150-42-9

>  <URL> (367)
http://selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
dihydroartemisinin.cdx
csChFnd80/04122410062D

 23 26  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  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 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    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
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    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 10  1  0  0  0  0
 10  4  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  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (368)
709

>  <Formula> (368)
C15H24O5

>  <MolWeight> (368)
284.34806

>  <Cat> (368)
S2290

>  <Name> (368)
Dihydroartemisinin (DHA)

>  <Synonyms> (368)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (368)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (368)
free base

>  <CAS> (368)
71939-50-9

>  <URL> (368)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/04122410062D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (369)
710

>  <Formula> (369)
C7H16ClNO3

>  <MolWeight> (369)
197.65984

>  <Cat> (369)
S2293

>  <Name> (369)
DL-Carnitine HCl

>  <Synonyms> (369)
N/A

>  <Target> (369)
Others

>  <Form> (369)
Hydrochloride

>  <CAS> (369)
461-05-2

>  <URL> (369)
http://selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    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
    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  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
    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
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    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
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    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
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    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  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
  1  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  2  1  0  0  0  0
  4 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  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (370)
711

>  <Formula> (370)
C15H10O5

>  <MolWeight> (370)
270.2369

>  <Cat> (370)
S2295

>  <Name> (370)
Emodin

>  <Synonyms> (370)
N/A

>  <Target> (370)
Dehydrogenase

>  <Form> (370)
free base

>  <CAS> (370)
518-82-1

>  <URL> (370)
http://selleckchem.com/products/Emodin.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04122410062D

 27 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
    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
    4.8455    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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  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
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    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  9  1  0  0  0  0
 12 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 13  2  0  0  0  0
 15 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 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (371)
713

>  <Formula> (371)
C20H16N2O5

>  <MolWeight> (371)
364.35144

>  <Cat> (371)
S2423

>  <Name> (371)
(S)-10-Hydroxycamptothecin

>  <Synonyms> (371)
10-HCPT

>  <Target> (371)
Topoisomerase

>  <Form> (371)
free base

>  <CAS> (371)
19685-09-7

>  <URL> (371)
http://selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    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    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 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
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (372)
714

>  <Formula> (372)
C15H10O6

>  <MolWeight> (372)
286.2363

>  <Cat> (372)
S2298

>  <Name> (372)
Fisetin

>  <Synonyms> (372)
N/A

>  <Target> (372)
Sirtuin

>  <Form> (372)
free base

>  <CAS> (372)
528-48-3

>  <URL> (372)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04122410062D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  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  2  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
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
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 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
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 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
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 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
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M  END
>  <Mol_ID> (373)
717

>  <Formula> (373)
C42H62O16

>  <MolWeight> (373)
822.93208

>  <Cat> (373)
S2302

>  <Name> (373)
Glycyrrhizin (NSC 167409)

>  <Synonyms> (373)
N/A

>  <Target> (373)
Dehydrogenase,High-mobility Group,MAO

>  <Form> (373)
free base

>  <CAS> (373)
1405-86-3

>  <URL> (373)
http://selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Tolbutamide.cdx
csChFnd80/04122410062D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    1.4000    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  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
  4 11  1  0  0  0  0
 12 13  2  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
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (374)
721

>  <Formula> (374)
C12H18N2O3S

>  <MolWeight> (374)
270.34792

>  <Cat> (374)
S2443

>  <Name> (374)
Tolbutamide?(HLS 831)

>  <Synonyms> (374)
HLS 831

>  <Target> (374)
Potassium Channel

>  <Form> (374)
free base

>  <CAS> (374)
64-77-7

>  <URL> (374)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/04122410062D

 22 24  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  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 11  1  6  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
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (375)
722

>  <Formula> (375)
C16H14O6

>  <MolWeight> (375)
302.27876

>  <Cat> (375)
S2308

>  <Name> (375)
Hesperetin

>  <Synonyms> (375)
N/A

>  <Target> (375)
Histamine Receptor,TGF-beta/Smad

>  <Form> (375)
free base

>  <CAS> (375)
520-33-2

>  <URL> (375)
http://selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/04122410062D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   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
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   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  8  1  1  0  0  0
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 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (376)
723

>  <Formula> (376)
C28H34O15

>  <MolWeight> (376)
610.56056

>  <Cat> (376)
S2309

>  <Name> (376)
Hesperidin

>  <Synonyms> (376)
Cirantin

>  <Target> (376)
Others

>  <Form> (376)
free base

>  <CAS> (376)
520-26-3

>  <URL> (376)
http://selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    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
  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (377)
724

>  <Formula> (377)
C18H18O2

>  <MolWeight> (377)
266.33432

>  <Cat> (377)
S2310

>  <Name> (377)
Honokiol (NSC 293100)

>  <Synonyms> (377)
N/A

>  <Target> (377)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (377)
free base

>  <CAS> (377)
35354-74-6

>  <URL> (377)
http://selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/04122410062D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  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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 11 12  1  0  0  0  0
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 14  9  2  0  0  0  0
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 18 13  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
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 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
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 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (378)
726

>  <Formula> (378)
C33H40O15

>  <MolWeight> (378)
676.6617

>  <Cat> (378)
S2312

>  <Name> (378)
Icariin

>  <Synonyms> (378)
N/A

>  <Target> (378)
PDE

>  <Form> (378)
free base

>  <CAS> (378)
489-32-7

>  <URL> (378)
http://selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/04122410062D

 11 12  0  0  0  0  0  0  0  0999 V2000
    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (379)
727

>  <Formula> (379)
C9H9NO

>  <MolWeight> (379)
147.17386

>  <Cat> (379)
S2313

>  <Name> (379)
Indole-3-carbinol

>  <Synonyms> (379)
N/A

>  <Target> (379)
NF-¦ÊB

>  <Form> (379)
free base

>  <CAS> (379)
700-06-1

>  <URL> (379)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/04122410062D

 21 23  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   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
    7.2704    4.1951    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  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (380)
728

>  <Formula> (380)
C15H10O6

>  <MolWeight> (380)
286.2363

>  <Cat> (380)
S2314

>  <Name> (380)
Kaempferol (NSC 407289)

>  <Synonyms> (380)
Robigenin

>  <Target> (380)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (380)
free base

>  <CAS> (380)
520-18-3

>  <URL> (380)
http://selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/04122410062D

 16 18  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
    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (381)
729

>  <Formula> (381)
C10H9N5O

>  <MolWeight> (381)
215.21136

>  <Cat> (381)
S2316

>  <Name> (381)
Kinetin

>  <Synonyms> (381)
6-Furfuryladenine

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
525-79-1

>  <URL> (381)
http://selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
Luteolin.cdx
csChFnd80/04122410062D

 21 23  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    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    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (382)
732

>  <Formula> (382)
C15H10O6

>  <MolWeight> (382)
286.2363

>  <Cat> (382)
S2320

>  <Name> (382)
Luteolin

>  <Synonyms> (382)
Luteoline, Luteolol, Digitoflavone

>  <Target> (382)
ADC Cytotoxin,PDE

>  <Form> (382)
free base

>  <CAS> (382)
491-70-3

>  <URL> (382)
https://www.selleckchem.com/products/luteolin.html

$$$$
Magnolol.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (383)
733

>  <Formula> (383)
C18H18O2

>  <MolWeight> (383)
266.33432

>  <Cat> (383)
S2321

>  <Name> (383)
Magnolol

>  <Synonyms> (383)
NSC 293099

>  <Target> (383)
Fungal,NF-¦ÊB

>  <Form> (383)
free base

>  <CAS> (383)
528-43-8

>  <URL> (383)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/04122410062D

 22 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  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  2  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
    2.4249    4.9000    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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  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 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (384)
734

>  <Formula> (384)
C15H24N2O

>  <MolWeight> (384)
248.36386

>  <Cat> (384)
S2322

>  <Name> (384)
(+)-Matrine

>  <Synonyms> (384)
N/A

>  <Target> (384)
Opioid Receptor

>  <Form> (384)
free base

>  <CAS> (384)
519-02-8

>  <URL> (384)
http://selleckchem.com/products/matrine.html

$$$$
Morin.cdx
csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (385)
735

>  <Formula> (385)
C15H12O8

>  <MolWeight> (385)
320.25098

>  <Cat> (385)
S2325

>  <Name> (385)
Morin Hydrate

>  <Synonyms> (385)
Aurantica

>  <Target> (385)
Others

>  <Form> (385)
Hydrate

>  <CAS> (385)
6202-27-3

>  <URL> (385)
https://www.selleckchem.com/products/Morin-hydrate.html

$$$$
Myricetin.cdx
csChFnd80/04122410062D

 23 25  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
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (386)
736

>  <Formula> (386)
C15H10O8

>  <MolWeight> (386)
318.2351

>  <Cat> (386)
S2326

>  <Name> (386)
Myricetin

>  <Synonyms> (386)
Cannabiscetin

>  <Target> (386)
MEK

>  <Form> (386)
free base

>  <CAS> (386)
529-44-2

>  <URL> (386)
http://selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (387)
737

>  <Formula> (387)
C21H20O12

>  <MolWeight> (387)
464.3763

>  <Cat> (387)
S2327

>  <Name> (387)
Myricitrin

>  <Synonyms> (387)
Myricitrine

>  <Target> (387)
PKC

>  <Form> (387)
free base

>  <CAS> (387)
17912-87-7

>  <URL> (387)
http://selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   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
    1.2082    0.0024    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (388)
738

>  <Formula> (388)
C12H12N2O3

>  <MolWeight> (388)
232.23528

>  <Cat> (388)
S2328

>  <Name> (388)
Nalidixic acid

>  <Synonyms> (388)
NSC-82174

>  <Target> (388)
Selection Antibiotics for Transfected Cell,Topoisomerase

>  <Form> (388)
free base

>  <CAS> (388)
389-08-2

>  <URL> (388)
http://selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    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
 10  5  1  0  0  0  0
  8 11  1  1  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
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 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 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (389)
739

>  <Formula> (389)
C27H32O14

>  <MolWeight> (389)
580.53458

>  <Cat> (389)
S2329

>  <Name> (389)
Naringin

>  <Synonyms> (389)
Naringoside

>  <Target> (389)
P450 (e.g. CYP17)

>  <Form> (389)
free base

>  <CAS> (389)
10236-47-2

>  <URL> (389)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/04122410062D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  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  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6030    6.2976    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
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
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 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
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 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
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  9 40  2  0  0  0  0
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M  END
>  <Mol_ID> (390)
740

>  <Formula> (390)
C28H36O15

>  <MolWeight> (390)
612.57644

>  <Cat> (390)
S2331

>  <Name> (390)
Neohesperidin Dihydrochalcone (Nhdc)

>  <Synonyms> (390)
NCI-c60764

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
20702-77-6

>  <URL> (390)
http://selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/04122410062D

 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
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 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  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (391)
741

>  <Formula> (391)
C21H22O8

>  <MolWeight> (391)
402.39458

>  <Cat> (391)
S2333

>  <Name> (391)
Nobiletin (NSC 76751)

>  <Synonyms> (391)
Hexamethoxyflavone

>  <Target> (391)
MMP

>  <Form> (391)
free base

>  <CAS> (391)
478-01-3

>  <URL> (391)
http://selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/04122410062D

 36 40  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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  2  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
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (392)
742

>  <Formula> (392)
C30H48O3

>  <MolWeight> (392)
456.70032

>  <Cat> (392)
S2334

>  <Name> (392)
Oleanolic Acid

>  <Synonyms> (392)
Caryophyllin

>  <Target> (392)
Antiviral

>  <Form> (392)
free base

>  <CAS> (392)
508-02-1

>  <URL> (392)
http://selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/04122410062D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    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
  7  8  1  0  0  0  0
  8  1  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
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (393)
743

>  <Formula> (393)
C20H28O6

>  <MolWeight> (393)
364.43272

>  <Cat> (393)
S2335

>  <Name> (393)
Oridonin (NSC-250682)

>  <Synonyms> (393)
Isodonol, Rubescenin

>  <Target> (393)
Akt,Bacterial

>  <Form> (393)
free base

>  <CAS> (393)
28957-04-2

>  <URL> (393)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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  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
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (394)
744

>  <Formula> (394)
C5H4N2O4

>  <MolWeight> (394)
156.09626

>  <Cat> (394)
S2336

>  <Name> (394)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (394)
N/A

>  <Target> (394)
Others

>  <Form> (394)
free base

>  <CAS> (394)
65-86-1

>  <URL> (394)
http://selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Oxymatrine.cdx
csChFnd80/04122410062D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    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    7.7000    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
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  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 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (395)
746

>  <Formula> (395)
C15H24N2O2

>  <MolWeight> (395)
264.36326

>  <Cat> (395)
S2338

>  <Name> (395)
Oxymatrine

>  <Synonyms> (395)
Matrine N-oxide

>  <Target> (395)
Immunology & Inflammation related

>  <Form> (395)
free base

>  <CAS> (395)
16837-52-8

>  <URL> (395)
http://selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   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
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (396)
747

>  <Formula> (396)
C9H10O3

>  <MolWeight> (396)
166.1739

>  <Cat> (396)
S2339

>  <Name> (396)
Paeonol

>  <Synonyms> (396)
Peonol

>  <Target> (396)
MAO

>  <Form> (396)
free base

>  <CAS> (396)
552-41-0

>  <URL> (396)
http://selleckchem.com/products/Paeonol(Peonol).html

$$$$
Parthenolide.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    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
  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
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (397)
748

>  <Formula> (397)
C15H20O3

>  <MolWeight> (397)
248.3175

>  <Cat> (397)
S2341

>  <Name> (397)
(-)-Parthenolide

>  <Synonyms> (397)
N/A

>  <Target> (397)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (397)
free base

>  <CAS> (397)
20554-84-1

>  <URL> (397)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/04122410062D

 20 21  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    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    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    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
 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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (398)
749

>  <Formula> (398)
C15H14O5

>  <MolWeight> (398)
274.26866

>  <Cat> (398)
S2342

>  <Name> (398)
Phloretin (RJC 02792)

>  <Synonyms> (398)
NSC 407292, Dihydronaringenin

>  <Target> (398)
SGLT

>  <Form> (398)
free base

>  <CAS> (398)
60-82-2

>  <URL> (398)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   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
    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
    1.2124    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
    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 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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  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
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (399)
751

>  <Formula> (399)
C17H19NO3

>  <MolWeight> (399)
285.33766

>  <Cat> (399)
S2344

>  <Name> (399)
Piperine

>  <Synonyms> (399)
1-Piperoylpiperidine

>  <Target> (399)
P450 (e.g. CYP17)

>  <Form> (399)
free base

>  <CAS> (399)
94-62-2

>  <URL> (399)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04122410062D

 24 24  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   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
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    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    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (400)
753

>  <Formula> (400)
C15H14O9

>  <MolWeight> (400)
338.26626

>  <Cat> (400)
S2347

>  <Name> (400)
Quercetin Dihydrate

>  <Synonyms> (400)
Sophoretin

>  <Target> (400)
PI3K,Sirtuin

>  <Form> (400)
Dihydrate

>  <CAS> (400)
6151-25-3

>  <URL> (400)
http://selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/04122410062D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  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 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (401)
754

>  <Formula> (401)
C18H13N3O

>  <MolWeight> (401)
287.31532

>  <Cat> (401)
S2349

>  <Name> (401)
Rutaecarpine

>  <Synonyms> (401)
Rutecarpine

>  <Target> (401)
COX

>  <Form> (401)
free base

>  <CAS> (401)
84-26-4

>  <URL> (401)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/04122410062D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    3.4976    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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  1  0  0  0  0
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 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
  2 25  1  0  0  0  0
  1 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
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
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 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
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 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
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M  END
>  <Mol_ID> (402)
755

>  <Formula> (402)
C27H30O16

>  <MolWeight> (402)
610.5175

>  <Cat> (402)
S2350

>  <Name> (402)
Rutin

>  <Synonyms> (402)
Rutoside

>  <Target> (402)
ADC Cytotoxin,Immunology & Inflammation related

>  <Form> (402)
free base

>  <CAS> (402)
153-18-4

>  <URL> (402)
http://selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 14  9  1  0  0  0  0
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  1 17  1  1  0  0  0
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  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (403)
756

>  <Formula> (403)
C13H18O7

>  <MolWeight> (403)
286.27782

>  <Cat> (403)
S2351

>  <Name> (403)
Salicin

>  <Synonyms> (403)
Salicoside,Salicine

>  <Target> (403)
COX

>  <Form> (403)
free base

>  <CAS> (403)
138-52-3

>  <URL> (403)
http://selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  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  1  0  0  0  0
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 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (404)
757

>  <Formula> (404)
C20H36O2

>  <MolWeight> (404)
308.49864

>  <Cat> (404)
S2354

>  <Name> (404)
Sclareol

>  <Synonyms> (404)
N/A

>  <Target> (404)
Others

>  <Form> (404)
free base

>  <CAS> (404)
515-03-7

>  <URL> (404)
http://selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/04122410062D

 23 25  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  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
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 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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (405)
758

>  <Formula> (405)
C15H12O8

>  <MolWeight> (405)
320.25098

>  <Cat> (405)
S2399

>  <Name> (405)
Dihydromyricetin

>  <Synonyms> (405)
Ampeloptin

>  <Target> (405)
GABA Receptor,ROS

>  <Form> (405)
free base

>  <CAS> (405)
27200-12-0

>  <URL> (405)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/04122410062D

 15 14  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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  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
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  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  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (406)
759

>  <Formula> (406)
C9H9NaO5

>  <MolWeight> (406)
220.15453

>  <Cat> (406)
S2401

>  <Name> (406)
Sodium Danshensu

>  <Synonyms> (406)
N/A

>  <Target> (406)
P450 (e.g. CYP17)

>  <Form> (406)
Sodium Salt

>  <CAS> (406)
67920-52-9

>  <URL> (406)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/04122410062D

 19 20  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  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
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (407)
760

>  <Formula> (407)
C15H12O4

>  <MolWeight> (407)
256.25338

>  <Cat> (407)
S2404

>  <Name> (407)
Isoliquiritigenin

>  <Synonyms> (407)
N/A

>  <Target> (407)
Aldose Reductase

>  <Form> (407)
free base

>  <CAS> (407)
961-29-5

>  <URL> (407)
http://selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/04122410062D

 22 25  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    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  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  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
  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  9  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 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (408)
761

>  <Formula> (408)
C15H22N2O

>  <MolWeight> (408)
246.34798

>  <Cat> (408)
S2405

>  <Name> (408)
Sophocarpine

>  <Synonyms> (408)
N/A

>  <Target> (408)
Potassium Channel

>  <Form> (408)
free base

>  <CAS> (408)
6483-15-4

>  <URL> (408)
http://selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/04122410062D

 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
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (409)
762

>  <Formula> (409)
C15H10O4

>  <MolWeight> (409)
254.2375

>  <Cat> (409)
S2406

>  <Name> (409)
Chrysophanic Acid

>  <Synonyms> (409)
Chrysophanol

>  <Target> (409)
EGFR,mTOR

>  <Form> (409)
free base

>  <CAS> (409)
481-74-3

>  <URL> (409)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (410)
763

>  <Formula> (410)
C15H24O2

>  <MolWeight> (410)
236.34986

>  <Cat> (410)
S2407

>  <Name> (410)
Curcumol

>  <Synonyms> (410)
N/A

>  <Target> (410)
JAK

>  <Form> (410)
free base

>  <CAS> (410)
4871-97-0

>  <URL> (410)
http://selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/04122410062D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    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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 11  8  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  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
 24 20  1  0  0  0  0
 21 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
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (411)
768

>  <Formula> (411)
C41H68O14

>  <MolWeight> (411)
784.97022

>  <Cat> (411)
S2415

>  <Name> (411)
Astragaloside A

>  <Synonyms> (411)
N/A

>  <Target> (411)
Calcium Channel

>  <Form> (411)
free base

>  <CAS> (411)
83207-58-3

>  <URL> (411)
http://selleckchem.com/products/astragaloside-a.html

$$$$
Clonidine HCl.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  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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  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
  4 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
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M  END
>  <Mol_ID> (412)
771

>  <Formula> (412)
C9H10Cl3N3

>  <MolWeight> (412)
266.5548

>  <Cat> (412)
S2458

>  <Name> (412)
Clonidine HCl

>  <Synonyms> (412)
Kapvay

>  <Target> (412)
Adrenergic Receptor,Autophagy

>  <Form> (412)
Hydrochloride

>  <CAS> (412)
4205-91-8

>  <URL> (412)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Imatinib.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   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
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    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
  9 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  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (413)
780

>  <Formula> (413)
C29H31N7O

>  <MolWeight> (413)
493.60274

>  <Cat> (413)
S2475

>  <Name> (413)
Imatinib (STI571)

>  <Synonyms> (413)
STI571,Gleevec, Glivec, CGP057148B

>  <Target> (413)
Autophagy,Bcr-Abl,c-Kit,PDGFR

>  <Form> (413)
free base

>  <CAS> (413)
152459-95-5

>  <URL> (413)
http://selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/04122410062D

 35 37  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 Cl  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 C   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 N   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
    4.8413    4.1976    0.0000 C   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
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  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 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
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 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 24  1  0  0  0  0
M  END
>  <Mol_ID> (414)
782

>  <Formula> (414)
C29H34Cl2N2O2

>  <MolWeight> (414)
513.49846

>  <Cat> (414)
S2480

>  <Name> (414)
Loperamide HCl

>  <Synonyms> (414)
ADL 2-1294,R-18553 hydrochloride

>  <Target> (414)
Autophagy,Opioid Receptor

>  <Form> (414)
Hydrochloride

>  <CAS> (414)
34552-83-5

>  <URL> (414)
http://selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
LY 411575.cdx
csChFnd80/04122410062D

 35 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
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    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
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    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> (415)
784

>  <Formula> (415)
C26H23F2N3O4

>  <MolWeight> (415)
479.4753264

>  <Cat> (415)
S2714

>  <Name> (415)
LY411575

>  <Synonyms> (415)
N/A

>  <Target> (415)
Apoptosis related,Notch,Secretase

>  <Form> (415)
free base

>  <CAS> (415)
209984-57-6

>  <URL> (415)
http://selleckchem.com/products/ly-411575.html

$$$$
TAK-901.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (416)
786

>  <Formula> (416)
C28H32N4O3S

>  <MolWeight> (416)
504.64368

>  <Cat> (416)
S2718

>  <Name> (416)
TAK-901

>  <Synonyms> (416)
N/A

>  <Target> (416)
Aurora Kinase

>  <Form> (416)
free base

>  <CAS> (416)
934541-31-8

>  <URL> (416)
http://selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (417)
787

>  <Formula> (417)
C26H35N7O2S

>  <MolWeight> (417)
509.6668

>  <Cat> (417)
S2692

>  <Name> (417)
TG101209

>  <Synonyms> (417)
N/A

>  <Target> (417)
c-RET,FLT3,JAK

>  <Form> (417)
free base

>  <CAS> (417)
936091-14-4

>  <URL> (417)
http://selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (418)
789

>  <Formula> (418)
C28H21N7OS

>  <MolWeight> (418)
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>  <Cat> (418)
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>  <Name> (418)
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>  <Synonyms> (418)
N/A

>  <Target> (418)
Aurora Kinase

>  <Form> (418)
free base

>  <CAS> (418)
945595-80-2

>  <URL> (418)
http://selleckchem.com/products/amg-900.html

$$$$

csChFnd80/04122410062D

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    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (419)
792

>  <Formula> (419)
C22H30Cl2N4O6

>  <MolWeight> (419)
517.4028

>  <Cat> (419)
S2485

>  <Name> (419)
Mitoxantrone (NSC-301739)?2HCl

>  <Synonyms> (419)
NSC-301739 2HCl

>  <Target> (419)
Apoptosis related,COVID-19,PKC,Topoisomerase

>  <Form> (419)
Dihydrochloride

>  <CAS> (419)
70476-82-3

>  <URL> (419)
http://selleckchem.com/products/Mitoxantrone-Hydrochloride.html

$$$$
Nitrendipine.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    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    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    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 O   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
    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
    3.6331    0.0024    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
  3 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 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 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
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (420)
796

>  <Formula> (420)
C18H20N2O6

>  <MolWeight> (420)
360.3612

>  <Cat> (420)
S2491

>  <Name> (420)
Nitrendipine

>  <Synonyms> (420)
Bayotensin

>  <Target> (420)
Autophagy,Calcium Channel

>  <Form> (420)
free base

>  <CAS> (420)
39562-70-4

>  <URL> (420)
http://selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/04122410062D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  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
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    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
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    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
    1.2124    0.6976    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
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  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  2  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  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 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 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  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
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (421)
797

>  <Formula> (421)
C31H35N2NaO11

>  <MolWeight> (421)
634.60617

>  <Cat> (421)
S2492

>  <Name> (421)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (421)
Albamycin,Cathomycin,NSC 2382

>  <Target> (421)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (421)
Sodium Salt

>  <CAS> (421)
1476-53-5

>  <URL> (421)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (422)
798

>  <Formula> (422)
C17H20N4S

>  <MolWeight> (422)
312.4325

>  <Cat> (422)
S2493

>  <Name> (422)
Olanzapine

>  <Synonyms> (422)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (422)
5-HT Receptor,Dopamine Receptor

>  <Form> (422)
free base

>  <CAS> (422)
132539-06-1

>  <URL> (422)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
GSK2126458.cdx
csChFnd80/04122410062D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    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
    2.4249   10.5000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   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
    3.6373    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
    6.0622    4.2000    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
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   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
 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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (423)
802

>  <Formula> (423)
C25H17F2N5O3S

>  <MolWeight> (423)
505.4959864

>  <Cat> (423)
S2658

>  <Name> (423)
Omipalisib (GSK2126458)

>  <Synonyms> (423)
GSK458

>  <Target> (423)
Autophagy,mTOR,PI3K

>  <Form> (423)
free base

>  <CAS> (423)
1086062-66-9

>  <URL> (423)
http://selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/04122410062D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (424)
806

>  <Formula> (424)
C22H23N3O7S

>  <MolWeight> (424)
473.49892

>  <Cat> (424)
S2505

>  <Name> (424)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (424)
BRL-49653C

>  <Target> (424)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (424)
Maleate

>  <CAS> (424)
155141-29-0

>  <URL> (424)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/04122410062D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    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
  3  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  4  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (425)
811

>  <Formula> (425)
C21H26ClN

>  <MolWeight> (425)
327.89084

>  <Cat> (425)
S2557

>  <Name> (425)
Terbinafine HCl

>  <Synonyms> (425)
KWD 201,KWD 2019,TDT 067 hydrochloride

>  <Target> (425)
Fungal

>  <Form> (425)
Hydrochloride

>  <CAS> (425)
78628-80-5

>  <URL> (425)
http://selleckchem.com/products/Terbinafine-hydrochloride-Lamisil.html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 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
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (426)
813

>  <Formula> (426)
C20H24ClN

>  <MolWeight> (426)
313.86426

>  <Cat> (426)
S2517

>  <Name> (426)
Maprotiline HCl

>  <Synonyms> (426)
N/A

>  <Target> (426)
Adrenergic Receptor

>  <Form> (426)
Hydrochloride

>  <CAS> (426)
10347-81-6

>  <URL> (426)
http://selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Ciclopirox.cdx
csChFnd80/04122410062D

 15 16  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
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    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  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (427)
818

>  <Formula> (427)
C12H17NO2

>  <MolWeight> (427)
207.26888

>  <Cat> (427)
S2528

>  <Name> (427)
Ciclopirox

>  <Synonyms> (427)
HOE 296b, Penlac

>  <Target> (427)
ATPase,Fungal

>  <Form> (427)
Free Base

>  <CAS> (427)
29342-05-0

>  <URL> (427)
http://selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Asaraldehyde.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (428)
820

>  <Formula> (428)
C10H12O4

>  <MolWeight> (428)
196.19988

>  <Cat> (428)
S2531

>  <Name> (428)
Asaraldehyde

>  <Synonyms> (428)
Asaronaldehyde

>  <Target> (428)
COX

>  <Form> (428)
free base

>  <CAS> (428)
4460-86-0

>  <URL> (428)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/04122410062D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7020    2.0948    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
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (429)
821

>  <Formula> (429)
C22H38O7

>  <MolWeight> (429)
414.53292

>  <Cat> (429)
S2532

>  <Name> (429)
L-Ascorbyl 6-palmitate

>  <Synonyms> (429)
N/A

>  <Form> (429)
free base

>  <CAS> (429)
137-66-6

>  <URL> (429)
http://selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 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 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  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 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (430)
827

>  <Formula> (430)
C19H18ClN3O5S

>  <MolWeight> (430)
435.88132

>  <Cat> (430)
S3002

>  <Name> (430)
Rivaroxaban (BAY 59-7939)

>  <Synonyms> (430)
BAY 59-7939

>  <Target> (430)
Factor Xa

>  <Form> (430)
free base

>  <CAS> (430)
366789-02-8

>  <URL> (430)
http://selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/04122410062D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    0.7024    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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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  1 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
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (431)
828

>  <Formula> (431)
C19H34ClNO2

>  <MolWeight> (431)
343.93176

>  <Cat> (431)
S5002

>  <Name> (431)
Fingolimod (FTY720) HCl

>  <Synonyms> (431)
Fingolimod Hydrochloride,FTY720

>  <Target> (431)
S1P Receptor

>  <Form> (431)
Hydrochloride

>  <CAS> (431)
162359-56-0

>  <URL> (431)
http://selleckchem.com/products/FTY720.html

$$$$
CAL-1011.cdx
csChFnd80/04122410062D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
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  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
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 13 25  2  0  0  0  0
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 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (432)
832

>  <Formula> (432)
C22H18FN7O

>  <MolWeight> (432)
415.4230232

>  <Cat> (432)
S2226

>  <Name> (432)
Idelalisib

>  <Synonyms> (432)
CAL-101, GS-1101

>  <Target> (432)
Autophagy,PI3K

>  <Form> (432)
free base

>  <CAS> (432)
870281-82-6

>  <URL> (432)
http://selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (433)
833

>  <Formula> (433)
C34H50N8O3

>  <MolWeight> (433)
618.8126

>  <Cat> (433)
S2235

>  <Name> (433)
Volasertib (BI 6727)

>  <Synonyms> (433)
N/A

>  <Target> (433)
Apoptosis related,PLK

>  <Form> (433)
free base

>  <CAS> (433)
755038-65-4

>  <URL> (433)
http://selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (434)
834

>  <Formula> (434)
C28H23N7O2

>  <MolWeight> (434)
489.52792

>  <Cat> (434)
S2227

>  <Name> (434)
PIK-294

>  <Synonyms> (434)
N/A

>  <Target> (434)
PI3K

>  <Form> (434)
free base

>  <CAS> (434)
900185-02-6

>  <URL> (434)
http://selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (435)
835

>  <Formula> (435)
C14H22N4O4S

>  <MolWeight> (435)
342.41388

>  <Cat> (435)
S2225

>  <Name> (435)
TAME

>  <Synonyms> (435)
N/A

>  <Target> (435)
APC,E3 Ligase 

>  <Form> (435)
free base

>  <CAS> (435)
901-47-3

>  <URL> (435)
http://selleckchem.com/products/TAME.html

$$$$
Neohesperidin.cdx
csChFnd80/04122410062D

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Neohesperidin

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ROS

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free base

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13241-33-3

>  <URL> (436)
http://selleckchem.com/products/Neohesperidin.html

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S2542

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Phenformin (NSC-756501) HCl

>  <Synonyms> (437)
Phenethylbiguanide HCl

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AMPK

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Hydrochloride

>  <CAS> (437)
834-28-6

>  <URL> (437)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
AZD5438.cdx
csChFnd80/04122410062D

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842

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C18H21N5O2S

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371.45664

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S2621

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AZD5438

>  <Synonyms> (438)
N/A

>  <Target> (438)
CDK

>  <Form> (438)
free base

>  <CAS> (438)
602306-29-6

>  <URL> (438)
http://selleckchem.com/products/AZD5438.html

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MG132.cdx
csChFnd80/04122410062D

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844

>  <Formula> (439)
C26H41N3O5

>  <MolWeight> (439)
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>  <Cat> (439)
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>  <Name> (439)
MG132

>  <Synonyms> (439)
(S,R,S)-(-)-MG-132, Z-Leu-D-Leu-Leu-al

>  <Target> (439)
Proteasome

>  <Form> (439)
free base

>  <CAS> (439)
1211877-36-9

>  <URL> (439)
http://selleckchem.com/products/MG132.html

$$$$
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csChFnd80/04122410062D

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M  END
>  <Mol_ID> (440)
845

>  <Formula> (440)
C21H22N6O3

>  <MolWeight> (440)
406.43778

>  <Cat> (440)
S2624

>  <Name> (440)
OSI-027

>  <Synonyms> (440)
ASP4786, CERC 006, AEVI-006

>  <Target> (440)
Autophagy,mTOR

>  <Form> (440)
free base

>  <CAS> (440)
936890-98-1

>  <URL> (440)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/04122410062D

 24 28  0  0  0  0  0  0  0  0999 V2000
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   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (441)
846

>  <Formula> (441)
C17H17N7

>  <MolWeight> (441)
319.36378

>  <Cat> (441)
S2622

>  <Name> (441)
PP121

>  <Synonyms> (441)
N/A

>  <Target> (441)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (441)
free base

>  <CAS> (441)
1092788-83-4

>  <URL> (441)
http://selleckchem.com/products/PP121.html

$$$$
Niacin(acid).cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (442)
851

>  <Formula> (442)
C6H5NO2

>  <MolWeight> (442)
123.1094

>  <Cat> (442)
S1744

>  <Name> (442)
Nicotinic Acid

>  <Synonyms> (442)
N/A

>  <Target> (442)
Vitamin

>  <Form> (442)
free base

>  <CAS> (442)
59-67-6

>  <URL> (442)
http://selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Rosiglitazone.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (443)
854

>  <Formula> (443)
C18H19N3O3S

>  <MolWeight> (443)
357.42676

>  <Cat> (443)
S2556

>  <Name> (443)
Rosiglitazone (BRL 49653)

>  <Synonyms> (443)
BRL 49653

>  <Target> (443)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (443)
Free Base

>  <CAS> (443)
122320-73-4

>  <URL> (443)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    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
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17  8  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (444)
855

>  <Formula> (444)
C18H21F3N6O2

>  <MolWeight> (444)
410.3935496

>  <Cat> (444)
S2247

>  <Name> (444)
Buparlisib (BKM120)

>  <Synonyms> (444)
NVP-BKM120

>  <Target> (444)
Apoptosis related,PI3K

>  <Form> (444)
free base

>  <CAS> (444)
944396-07-0

>  <URL> (444)
http://selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (445)
856

>  <Formula> (445)
C19H12ClN3O2

>  <MolWeight> (445)
349.77048

>  <Cat> (445)
S2248

>  <Name> (445)
Silmitasertib (CX-4945)

>  <Synonyms> (445)
N/A

>  <Target> (445)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (445)
free base

>  <CAS> (445)
1009820-21-6

>  <URL> (445)
http://selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/04122410062D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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TGF-beta/Smad

>  <Form> (446)
free base

>  <CAS> (446)
700874-72-2

>  <URL> (446)
http://selleckchem.com/products/ly2157299.html

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>  <Mol_ID> (447)
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>  <MolWeight> (447)
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>  <Cat> (447)
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>  <Name> (447)
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>  <Synonyms> (447)
KDS-4103

>  <Target> (447)
FAAH

>  <Form> (447)
free base

>  <CAS> (447)
546141-08-6

>  <URL> (447)
http://selleckchem.com/products/urb597.html

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CCT128930.cdx
csChFnd80/04122410062D

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862

>  <Formula> (448)
C18H20ClN5

>  <MolWeight> (448)
341.8379

>  <Cat> (448)
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>  <Name> (448)
CCT128930

>  <Synonyms> (448)
N/A

>  <Target> (448)
Akt,Apoptosis related,Autophagy

>  <Form> (448)
free base

>  <CAS> (448)
885499-61-6

>  <URL> (448)
http://selleckchem.com/products/cct128930.html

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A66.cdx
csChFnd80/04122410062D

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>  <Formula> (449)
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>  <MolWeight> (449)
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>  <Cat> (449)
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>  <Name> (449)
A66

>  <Synonyms> (449)
N/A

>  <Target> (449)
PI3K

>  <Form> (449)
free base

>  <CAS> (449)
1166227-08-2

>  <URL> (449)
http://selleckchem.com/products/a66.html

$$$$
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free base

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>  <URL> (454)
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>  <CAS> (455)
471905-41-6

>  <URL> (455)
http://selleckchem.com/products/mk-0752.html

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Ro 4584820

>  <Target> (456)
CDK

>  <Form> (456)
free base

>  <CAS> (456)
741713-40-6

>  <URL> (456)
http://selleckchem.com/products/r547.html

$$$$
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SNX-2112 (PF-04928473)

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N/A

>  <Target> (457)
HSP (HSP90)

>  <Form> (457)
free base

>  <CAS> (457)
908112-43-6

>  <URL> (457)
http://selleckchem.com/products/snx-2112.html

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mTOR

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free base

>  <CAS> (458)
1062159-35-6

>  <URL> (458)
http://selleckchem.com/products/way-600.html

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M  END
>  <Mol_ID> (459)
883

>  <Formula> (459)
C27H33N7O4

>  <MolWeight> (459)
519.59542

>  <Cat> (459)
S2661

>  <Name> (459)
WYE-125132 (WYE-132)

>  <Synonyms> (459)
N/A

>  <Target> (459)
mTOR

>  <Form> (459)
free base

>  <CAS> (459)
1144068-46-1

>  <URL> (459)
http://selleckchem.com/products/wye-125132.html

$$$$
BMS-754807.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (460)
886

>  <Formula> (460)
C23H24FN9O

>  <MolWeight> (460)
461.4947632

>  <Cat> (460)
S1124

>  <Name> (460)
BMS-754807

>  <Synonyms> (460)
N/A

>  <Target> (460)
c-Met,IGF-1R,RON,Trk receptor

>  <Form> (460)
free base

>  <CAS> (460)
1001350-96-4

>  <URL> (460)
http://selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (461)
889

>  <Formula> (461)
C18H14N4O2

>  <MolWeight> (461)
318.32936

>  <Cat> (461)
S1590

>  <Name> (461)
TWS119

>  <Synonyms> (461)
N/A

>  <Target> (461)
Autophagy,GSK-3

>  <Form> (461)
free base

>  <CAS> (461)
601514-19-6

>  <URL> (461)
http://selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (462)
890

>  <Formula> (462)
C25H26ClN5O3

>  <MolWeight> (462)
479.95864

>  <Cat> (462)
S1012

>  <Name> (462)
BMS-536924

>  <Synonyms> (462)
CS-0117

>  <Target> (462)
IGF-1R

>  <Form> (462)
free base

>  <CAS> (462)
468740-43-4

>  <URL> (462)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/04122410062D

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 23 18  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (463)
891

>  <Formula> (463)
C21H27N7O3

>  <MolWeight> (463)
425.48418

>  <Cat> (463)
S1113

>  <Name> (463)
GSK690693

>  <Synonyms> (463)
N/A

>  <Target> (463)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (463)
free base

>  <CAS> (463)
937174-76-0

>  <URL> (463)
http://selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/04122410062D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (464)
894

>  <Formula> (464)
C21H20O6

>  <MolWeight> (464)
368.3799

>  <Cat> (464)
S1848

>  <Name> (464)
Curcumin

>  <Synonyms> (464)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (464)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (464)
free base

>  <CAS> (464)
458-37-7

>  <URL> (464)
http://selleckchem.com/products/Curcumin.html

$$$$
LY2603618.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
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   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
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M  END
>  <Mol_ID> (465)
896

>  <Formula> (465)
C18H22BrN5O3

>  <MolWeight> (465)
436.30298

>  <Cat> (465)
S2626

>  <Name> (465)
Rabusertib (LY2603618)

>  <Synonyms> (465)
IC-83

>  <Target> (465)
Apoptosis related,Autophagy,Chk

>  <Form> (465)
free base

>  <CAS> (465)
911222-45-2

>  <URL> (465)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/04122410062D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (466)
898

>  <Formula> (466)
C6H8O4

>  <MolWeight> (466)
144.12532

>  <Cat> (466)
S2586

>  <Name> (466)
Dimethyl Fumarate

>  <Synonyms> (466)
DMF,Tecfidera,BG-12

>  <Target> (466)
Nrf2

>  <Form> (466)
free base

>  <CAS> (466)
624-49-7

>  <URL> (466)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/04122410062D

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    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
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 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (467)
901

>  <Formula> (467)
C33H32N4O4

>  <MolWeight> (467)
548.63158

>  <Cat> (467)
S2662

>  <Name> (467)
Foscenvivint (ICG-001)

>  <Synonyms> (467)
N/A

>  <Target> (467)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (467)
free base

>  <CAS> (467)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (467)
http://selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (468)
903

>  <Formula> (468)
C25H30F3N5O4

>  <MolWeight> (468)
521.5320096

>  <Cat> (468)
S2656

>  <Name> (468)
PF-04929113 (SNX-5422)

>  <Synonyms> (468)
N/A

>  <Target> (468)
HSP (HSP90)

>  <Form> (468)
free base

>  <CAS> (468)
908115-27-5

>  <URL> (468)
http://selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (469)
905

>  <Formula> (469)
C13H14Cl2O3

>  <MolWeight> (469)
289.15446

>  <Cat> (469)
S2665

>  <Name> (469)
Ciprofibrate

>  <Synonyms> (469)
Win-35833

>  <Target> (469)
PPAR

>  <Form> (469)
free base

>  <CAS> (469)
52214-84-3

>  <URL> (469)
http://selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (470)
908

>  <Formula> (470)
C29H40N2O9

>  <MolWeight> (470)
560.6359

>  <Cat> (470)
S2713

>  <Name> (470)
Geldanamycin (NSC 122750)

>  <Synonyms> (470)
NSC 122750

>  <Target> (470)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (470)
free base

>  <CAS> (470)
30562-34-6

>  <URL> (470)
http://selleckchem.com/products/geldanamycin.html

$$$$
KX2-391.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (471)
911

>  <Formula> (471)
C26H29N3O3

>  <MolWeight> (471)
431.52676

>  <Cat> (471)
S2700

>  <Name> (471)
Tirbanibulin

>  <Synonyms> (471)
KX2-391,KX 01

>  <Target> (471)
Src

>  <Form> (471)
free base

>  <CAS> (471)
897016-82-9

>  <URL> (471)
http://selleckchem.com/products/kx2-391.html

$$$$
GSK1838705A.cdx
csChFnd80/04122410062D

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913

>  <Formula> (472)
C27H29FN8O3

>  <MolWeight> (472)
532.5693632

>  <Cat> (472)
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>  <Name> (472)
GSK1838705A

>  <Synonyms> (472)
N/A

>  <Target> (472)
ALK,IGF-1R

>  <Form> (472)
free base

>  <CAS> (472)
1116235-97-2

>  <URL> (472)
http://selleckchem.com/products/gsk1838705a.html

$$$$
YO 01027.cdx
csChFnd80/04122410062D

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914

>  <Formula> (473)
C26H23F2N3O3

>  <MolWeight> (473)
463.4759264

>  <Cat> (473)
S2711

>  <Name> (473)
Dibenzazepine (YO-01027)

>  <Synonyms> (473)
DBZ

>  <Target> (473)
Notch,Secretase

>  <Form> (473)
free base

>  <CAS> (473)
209984-56-5

>  <URL> (473)
http://selleckchem.com/products/yo-01027.html

$$$$
GSK1070916.cdx
csChFnd80/04122410062D

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>  <Formula> (474)
C30H33N7O

>  <MolWeight> (474)
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>  <Cat> (474)
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>  <Name> (474)
GSK1070916

>  <Synonyms> (474)
N/A

>  <Target> (474)
Aurora Kinase

>  <Form> (474)
free base

>  <CAS> (474)
942918-07-2

>  <URL> (474)
http://selleckchem.com/products/gsk1070916.html

$$$$
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csChFnd80/04122410062D

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>  <Cat> (475)
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>  <Name> (475)
Fedratinib (TG101348)

>  <Synonyms> (475)
SAR302503

>  <Target> (475)
Apoptosis related,c-RET,FLT3,JAK

>  <Form> (475)
free base

>  <CAS> (475)
936091-26-8

>  <URL> (475)
http://selleckchem.com/products/Fedratinib-SAR302503-TG101348.html

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AZ3146.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (476)
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>  <Formula> (476)
C24H32N6O3

>  <MolWeight> (476)
452.54928

>  <Cat> (476)
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>  <Name> (476)
AZ 3146

>  <Synonyms> (476)
N/A

>  <Target> (476)
MPS1

>  <Form> (476)
free base

>  <CAS> (476)
1124329-14-1

>  <URL> (476)
http://selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (477)
920

>  <Formula> (477)
C15H19N7O3S

>  <MolWeight> (477)
377.42146

>  <Cat> (477)
S2699

>  <Name> (477)
CH5132799

>  <Synonyms> (477)
MEN1611, PA799

>  <Target> (477)
PI3K

>  <Form> (477)
free base

>  <CAS> (477)
1007207-67-1

>  <URL> (477)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (478)
921

>  <Formula> (478)
C23H30N8O3S

>  <MolWeight> (478)
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>  <Cat> (478)
S2696

>  <Name> (478)
Apitolisib (GDC-0980)

>  <Synonyms> (478)
RG7422, GNE 390

>  <Target> (478)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (478)
free base

>  <CAS> (478)
1032754-93-0

>  <URL> (478)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
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M  END
>  <Mol_ID> (479)
924

>  <Formula> (479)
C24H26N2O4

>  <MolWeight> (479)
406.47424

>  <Cat> (479)
S1831

>  <Name> (479)
Carvedilol

>  <Synonyms> (479)
BM-14190, SKF 105517

>  <Target> (479)
Adrenergic Receptor

>  <Form> (479)
free base

>  <CAS> (479)
72956-09-3

>  <URL> (479)
http://selleckchem.com/products/carvedilol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04122410062D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (480)
929

>  <Formula> (480)
C21H21Cl2NO5

>  <MolWeight> (480)
438.30114

>  <Cat> (480)
S2679

>  <Name> (480)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (480)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (480)
Autophagy,CDK,HIV

>  <Form> (480)
Hydrochloride

>  <CAS> (480)
131740-09-5

>  <URL> (480)
http://selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/04122410062D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (481)
930

>  <Formula> (481)
C22H19BrF2N2O3

>  <MolWeight> (481)
477.2986664

>  <Cat> (481)
S2726

>  <Name> (481)
PH-797804

>  <Synonyms> (481)
N/A

>  <Target> (481)
p38 MAPK

>  <Form> (481)
free base

>  <CAS> (481)
586379-66-0

>  <URL> (481)
http://selleckchem.com/products/ph-797804.html

$$$$
SB415286.cdx
csChFnd80/04122410062D

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 12  6  1  0  0  0  0
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M  END
>  <Mol_ID> (482)
932

>  <Formula> (482)
C16H10ClN3O5

>  <MolWeight> (482)
359.7207

>  <Cat> (482)
S2729

>  <Name> (482)
SB415286

>  <Synonyms> (482)
N/A

>  <Target> (482)
Apoptosis related,GSK-3

>  <Form> (482)
free base

>  <CAS> (482)
264218-23-7

>  <URL> (482)
http://selleckchem.com/products/sb-415286.html

$$$$
INK 128.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (483)
933

>  <Formula> (483)
C15H15N7O

>  <MolWeight> (483)
309.3259

>  <Cat> (483)
S2811

>  <Name> (483)
Sapanisertib (MLN0128)

>  <Synonyms> (483)
INK 128,TAK-228

>  <Target> (483)
mTOR

>  <Form> (483)
free base

>  <CAS> (483)
1224844-38-5

>  <URL> (483)
http://selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/04122410062D

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   14.1836    5.8315    0.0000 C   0  0  0  0  0  0  0  0  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
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 27 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  1  0  0  0
M  END
>  <Mol_ID> (484)
934

>  <Formula> (484)
C25H28N8O2

>  <MolWeight> (484)
472.54222

>  <Cat> (484)
S3031

>  <Name> (484)
Linagliptin (BI-1356)

>  <Synonyms> (484)
GSK2118436

>  <Target> (484)
Autophagy,Ferroptosis

>  <Form> (484)
free base

>  <CAS> (484)
668270-12-0

>  <URL> (484)
http://selleckchem.com/products/linagliptin-bi-1356.html

$$$$
SCH727965.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (485)
935

>  <Formula> (485)
C21H28N6O2

>  <MolWeight> (485)
396.48602

>  <Cat> (485)
S2768

>  <Name> (485)
Dinaciclib (SCH727965)

>  <Synonyms> (485)
PS-095760

>  <Target> (485)
Caspase,CDK

>  <Form> (485)
free base

>  <CAS> (485)
779353-01-4

>  <URL> (485)
http://selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (486)
936

>  <Formula> (486)
C22H21ClFN3O3S

>  <MolWeight> (486)
461.9368432

>  <Cat> (486)
S2770

>  <Name> (486)
MK-5108 (VX-689)

>  <Synonyms> (486)
N/A

>  <Target> (486)
Aurora Kinase,Autophagy

>  <Form> (486)
free base

>  <CAS> (486)
1010085-13-8

>  <URL> (486)
http://selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (487)
937

>  <Formula> (487)
C26H29N5O2

>  <MolWeight> (487)
443.54076

>  <Cat> (487)
S2730

>  <Name> (487)
Crenolanib (CP-868596)

>  <Synonyms> (487)
ARO 002

>  <Target> (487)
FLT3,Mitophagy,PDGFR

>  <Form> (487)
free base

>  <CAS> (487)
670220-88-9

>  <URL> (487)
http://selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5120    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  2  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 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
  8 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (488)
938

>  <Formula> (488)
C8H11NO4S2

>  <MolWeight> (488)
249.30724

>  <Cat> (488)
S1825

>  <Name> (488)
Erdosteine

>  <Synonyms> (488)
KW-9144,RV 144

>  <Target> (488)
NF-¦ÊB

>  <Form> (488)
free base

>  <CAS> (488)
84611-23-4

>  <URL> (488)
http://selleckchem.com/products/erdosteine.html

$$$$
PAC1.cdx
csChFnd80/04122410062D

 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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    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    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  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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 15 17  2  0  0  0  0
 16 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (489)
941

>  <Formula> (489)
C23H28N4O2

>  <MolWeight> (489)
392.49402

>  <Cat> (489)
S2738

>  <Name> (489)
PAC-1

>  <Synonyms> (489)
N/A

>  <Target> (489)
Caspase

>  <Form> (489)
free base

>  <CAS> (489)
315183-21-2

>  <URL> (489)
http://selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04122410062D

 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
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    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
  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
 15 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 16  1  0  0  0  0
 13 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 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (490)
943

>  <Formula> (490)
C20H22ClN3O2

>  <MolWeight> (490)
371.86058

>  <Cat> (490)
S2627

>  <Name> (490)
Tubastatin A HCl

>  <Synonyms> (490)
TSA HCl

>  <Target> (490)
HDAC

>  <Form> (490)
Hydrochloride

>  <CAS> (490)
1310693-92-5

>  <URL> (490)
http://selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
  9 11  1  0  0  0  0
  8 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
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  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
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (491)
945

>  <Formula> (491)
C22H27N5O4

>  <MolWeight> (491)
425.48088

>  <Cat> (491)
S2743

>  <Name> (491)
PF-04691502

>  <Synonyms> (491)
PF4691502

>  <Target> (491)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (491)
free base

>  <CAS> (491)
1013101-36-4

>  <URL> (491)
http://selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    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
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (492)
946

>  <Formula> (492)
C5H6ClN5

>  <MolWeight> (492)
171.58764

>  <Cat> (492)
S1983

>  <Name> (492)
Adenine HCl

>  <Synonyms> (492)
6-Aminopurine hydrochloride

>  <Target> (492)
DNA/RNA Synthesis

>  <Form> (492)
Hydrochloride

>  <CAS> (492)
2922-28-3

>  <URL> (492)
http://selleckchem.com/products/adenine-hydrochloride.html

$$$$
Lacidipine.cdx
csChFnd80/04122410062D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 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
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 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
 26 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
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (493)
953

>  <Formula> (493)
C26H33NO6

>  <MolWeight> (493)
455.54332

>  <Cat> (493)
S1994

>  <Name> (493)
Lacidipine

>  <Synonyms> (493)
GX-1048, GR-43659X, SN-305

>  <Target> (493)
Calcium Channel

>  <Form> (493)
free base

>  <CAS> (493)
103890-78-4

>  <URL> (493)
http://selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/04122410062D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  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  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (494)
957

>  <Formula> (494)
C8H12ClNO3

>  <MolWeight> (494)
205.63878

>  <Cat> (494)
S3113

>  <Name> (494)
Pyridoxine HCl

>  <Synonyms> (494)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (494)
Vitamin

>  <Form> (494)
Hydrochloride

>  <CAS> (494)
58-56-0

>  <URL> (494)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Ganciclovir.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    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
  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
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 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
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (495)
965

>  <Formula> (495)
C9H13N5O4

>  <MolWeight> (495)
255.23062

>  <Cat> (495)
S1878

>  <Name> (495)
Ganciclovir (BW 759)

>  <Synonyms> (495)
RS-21592, BW-759, 2'-Nor-2'-deoxyguanosine

>  <Target> (495)
CMV

>  <Form> (495)
free base

>  <CAS> (495)
82410-32-0

>  <URL> (495)
http://selleckchem.com/products/ganciclovir.html

$$$$
Uridine.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    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  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  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  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (496)
968

>  <Formula> (496)
C9H12N2O6

>  <MolWeight> (496)
244.20138

>  <Cat> (496)
S2029

>  <Name> (496)
Uridine

>  <Synonyms> (496)
NSC 20256,¦Â-Uridine, Uridin

>  <Target> (496)
DNA/RNA Synthesis

>  <Form> (496)
free base

>  <CAS> (496)
58-96-8

>  <URL> (496)
http://selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/04122410062D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 10 12  2  0  0  0  0
  9 13  1  1  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
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (497)
969

>  <Formula> (497)
C18H28N2O7

>  <MolWeight> (497)
384.42412

>  <Cat> (497)
S1657

>  <Name> (497)
Enalaprilat Dihydrate

>  <Synonyms> (497)
MK-422 Dihydrate

>  <Target> (497)
RAAS

>  <Form> (497)
Dihydrate

>  <CAS> (497)
84680-54-6

>  <URL> (497)
http://selleckchem.com/products/Enalaprilat.html

$$$$
Acemetacin.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 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  2  0  0  0  0
 17 23  2  0  0  0  0
 13 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 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (498)
971

>  <Formula> (498)
C21H18ClNO6

>  <MolWeight> (498)
415.82372

>  <Cat> (498)
S2602

>  <Name> (498)
Acemetacin

>  <Synonyms> (498)
K-708,TVX 1322

>  <Target> (498)
COX

>  <Form> (498)
free base

>  <CAS> (498)
53164-05-9

>  <URL> (498)
http://selleckchem.com/products/acemetacin-emflex.html

$$$$
Clobetasol propionate.cdx
csChFnd80/04122410062D

 36 39  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  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  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   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
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    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  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (499)
975

>  <Formula> (499)
C25H32ClFO5

>  <MolWeight> (499)
466.9699832

>  <Cat> (499)
S2584

>  <Name> (499)
Clobetasol propionate

>  <Synonyms> (499)
CGP9555, CCl 4725

>  <Target> (499)
Glucocorticoid Receptor

>  <Form> (499)
free base

>  <CAS> (499)
25122-46-7

>  <URL> (499)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    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  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 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 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (500)
976

>  <Formula> (500)
C15H10Cl2N2O2

>  <MolWeight> (500)
321.1581

>  <Cat> (500)
S2610

>  <Name> (500)
Lonidamine (AF-1890)

>  <Synonyms> (500)
Diclondazolic Acid, DICA

>  <Target> (500)
Carbohydrate Metabolism,Others

>  <Form> (500)
free base

>  <CAS> (500)
50264-69-2

>  <URL> (500)
http://selleckchem.com/products/lonidamine.html

$$$$
Phenacetin.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   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
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   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
    8.4955    0.7073    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
  5 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
M  END
>  <Mol_ID> (501)
979

>  <Formula> (501)
C10H13NO2

>  <MolWeight> (501)
179.21572

>  <Cat> (501)
S2577

>  <Name> (501)
Phenacetin

>  <Synonyms> (501)
Acetophenetidin

>  <Target> (501)
COX

>  <Form> (501)
free base

>  <CAS> (501)
62-44-2

>  <URL> (501)
http://selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    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
  7  8  1  0  0  0  0
  4  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  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 12  1  0  0  0  0
 15 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 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (502)
980

>  <Formula> (502)
C19H20N2O3S

>  <MolWeight> (502)
356.4387

>  <Cat> (502)
S2590

>  <Name> (502)
Pioglitazone (AD-4833)

>  <Synonyms> (502)
U 72107

>  <Target> (502)
PPAR

>  <Form> (502)
Free Base

>  <CAS> (502)
111025-46-8

>  <URL> (502)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Tolfenamic acid.cdx
csChFnd80/04122410062D

 18 19  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    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
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  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  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
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (503)
983

>  <Formula> (503)
C14H12ClNO2

>  <MolWeight> (503)
261.70358

>  <Cat> (503)
S1959

>  <Name> (503)
Tolfenamic Acid

>  <Synonyms> (503)
Clotam

>  <Target> (503)
COX

>  <Form> (503)
free base

>  <CAS> (503)
13710-19-5

>  <URL> (503)
http://selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 19 20  1  0  0  0  0
  4 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  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (504)
984

>  <Formula> (504)
C26H25ClN2O3

>  <MolWeight> (504)
448.9413

>  <Cat> (504)
S2593

>  <Name> (504)
Tolvaptan

>  <Synonyms> (504)
OPC-41061

>  <Target> (504)
Vasopressin Receptor

>  <Form> (504)
free base

>  <CAS> (504)
150683-30-0

>  <URL> (504)
http://selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  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 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (505)
985

>  <Formula> (505)
C10H13N5O4

>  <MolWeight> (505)
267.24132

>  <Cat> (505)
S2579

>  <Name> (505)
Zidovudine

>  <Synonyms> (505)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (505)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (505)
free base

>  <CAS> (505)
30516-87-1

>  <URL> (505)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Cephalomannine.cdx
csChFnd80/04122410062D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4249    9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 10  1  6  0  0  0
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 22 44  1  0  0  0  0
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 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
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 44 51  1  6  0  0  0
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 53 55  2  0  0  0  0
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 58 59  2  0  0  0  0
 59 53  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (506)
987

>  <Formula> (506)
C45H53NO14

>  <MolWeight> (506)
831.90062

>  <Cat> (506)
S2408

>  <Name> (506)
Cephalomannine

>  <Synonyms> (506)
Baccatin III

>  <Target> (506)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (506)
free base

>  <CAS> (506)
71610-00-9

>  <URL> (506)
http://selleckchem.com/products/cephalomannine.html

$$$$
Geniposide.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0246    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    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  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  4  9  1  6  0  0  0
 10  9  1  1  0  0  0
  6 11  1  6  0  0  0
  2 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 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 18  1  0  0  0  0
 18 10  1  0  0  0  0
 16 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (507)
989

>  <Formula> (507)
C17H24O10

>  <MolWeight> (507)
388.36646

>  <Cat> (507)
S2411

>  <Name> (507)
Geniposide

>  <Synonyms> (507)
N/A

>  <Target> (507)
Immunology & Inflammation related

>  <Form> (507)
free base

>  <CAS> (507)
24512-63-8

>  <URL> (507)
http://selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/04122410062D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.9073    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  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 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
M  END
>  <Mol_ID> (508)
992

>  <Formula> (508)
C19H30O5

>  <MolWeight> (508)
338.4385

>  <Cat> (508)
S2605

>  <Name> (508)
Idebenone

>  <Synonyms> (508)
CV-2619

>  <Target> (508)
ROS

>  <Form> (508)
free base

>  <CAS> (508)
58186-27-9

>  <URL> (508)
http://selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/04122410062D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9709    8.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5786    8.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    7.0937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6543    6.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2237    7.9895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1833    8.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5884    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7331    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668    6.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0954    4.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    8.0260    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
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  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 13  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 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  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  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
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (509)
993

>  <Formula> (509)
C23H28O11

>  <MolWeight> (509)
480.46182

>  <Cat> (509)
S2410

>  <Name> (509)
Paeoniflorin (NSC 178886)

>  <Synonyms> (509)
NSC 178886,Peoniflorin

>  <Target> (509)
COX,HIF

>  <Form> (509)
free base

>  <CAS> (509)
23180-57-6

>  <URL> (509)
http://selleckchem.com/products/paeoniflorin.html

$$$$
Cytidine.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    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  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  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  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (510)
1000

>  <Formula> (510)
C9H13N3O5

>  <MolWeight> (510)
243.21662

>  <Cat> (510)
S2053

>  <Name> (510)
Cytidine

>  <Synonyms> (510)
N/A

>  <Target> (510)
Nucleoside Analog/Antimetabolite

>  <Form> (510)
free base

>  <CAS> (510)
65-46-3

>  <URL> (510)
http://selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   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 N   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
    2.4207    5.5903    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
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  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 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (511)
1001

>  <Formula> (511)
C9H11FN2O5

>  <MolWeight> (511)
246.1924432

>  <Cat> (511)
S2045

>  <Name> (511)
Doxifluridine

>  <Synonyms> (511)
5'-DFUR, AMC 0101

>  <Target> (511)
Phosphorylase

>  <Form> (511)
free base

>  <CAS> (511)
3094-09-5

>  <URL> (511)
http://selleckchem.com/products/doxifluridine.html

$$$$
Memantine HCl.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  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  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (512)
1003

>  <Formula> (512)
C12H22ClN

>  <MolWeight> (512)
215.76278

>  <Cat> (512)
S2043

>  <Name> (512)
Memantine HCl

>  <Synonyms> (512)
N/A

>  <Target> (512)
NMDAR

>  <Form> (512)
Hydrochloride

>  <CAS> (512)
41100-52-1

>  <URL> (512)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
LY2811376.cdx
csChFnd80/04122410062D

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    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (513)
1007

>  <Formula> (513)
C15H14F2N4S

>  <MolWeight> (513)
320.3602664

>  <Cat> (513)
S1528

>  <Name> (513)
LY2811376

>  <Synonyms> (513)
N/A

>  <Target> (513)
BACE,Beta Amyloid

>  <Form> (513)
free base

>  <CAS> (513)
1194044-20-6

>  <URL> (513)
http://selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (514)
1008

>  <Formula> (514)
C13H10N2O4

>  <MolWeight> (514)
258.2295

>  <Cat> (514)
S1193

>  <Name> (514)
Thalidomide (K17)

>  <Synonyms> (514)
K17

>  <Target> (514)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (514)
free base

>  <CAS> (514)
50-35-1

>  <URL> (514)
http://selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/04122410062D

 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
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.6328    6.2523    0.0000 C   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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   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   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
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
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 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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 25 26  1  0  0  0  0
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 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (515)
1009

>  <Formula> (515)
C23H36N2O2

>  <MolWeight> (515)
372.54414

>  <Cat> (515)
S1197

>  <Name> (515)
Finasteride

>  <Synonyms> (515)
MK-906

>  <Target> (515)
5-alpha Reductase

>  <Form> (515)
free base

>  <CAS> (515)
98319-26-7

>  <URL> (515)
http://selleckchem.com/products/Finasteride.html

$$$$
Dacarbazine.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
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  3  6  1  0  0  0  0
  9 10  2  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
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (516)
1011

>  <Formula> (516)
C6H10N6O

>  <MolWeight> (516)
182.1832

>  <Cat> (516)
S1221

>  <Name> (516)
Dacarbazine (NSC-45388)

>  <Synonyms> (516)
DTIC-Dome, Imidazole Carboxamide,NSC-45388

>  <Target> (516)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis

>  <Form> (516)
free base

>  <CAS> (516)
4342-03-4

>  <URL> (516)
http://selleckchem.com/products/Dacarbazine.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/04122410062D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    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
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (517)
1015

>  <Formula> (517)
C14H22N2O

>  <MolWeight> (517)
234.33728

>  <Cat> (517)
S1357

>  <Name> (517)
Lidocaine

>  <Synonyms> (517)
Alphacaine

>  <Target> (517)
Histamine Receptor

>  <Form> (517)
Free Base

>  <CAS> (517)
137-58-6

>  <URL> (517)
http://selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/04122410062D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (518)
1017

>  <Formula> (518)
C7H4O3S

>  <MolWeight> (518)
168.16986

>  <Cat> (518)
S2603

>  <Name> (518)
Tioxolone

>  <Synonyms> (518)
Thioxolone

>  <Target> (518)
Carbonic Anhydrase

>  <Form> (518)
free base

>  <CAS> (518)
4991-65-5

>  <URL> (518)
http://selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/04122410062D

 16 18  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (519)
1019

>  <Formula> (519)
C12H11N3O

>  <MolWeight> (519)
213.23524

>  <Cat> (519)
S2742

>  <Name> (519)
PHA-767491 HCl

>  <Synonyms> (519)
CAY10572, NMS 1116354

>  <Target> (519)
CDK

>  <Form> (519)
HCl

>  <CAS> (519)
942425-68-5

>  <URL> (519)
http://selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  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
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1021

>  <Formula> (520)
C7H6NaO3

>  <MolWeight> (520)
161.11051

>  <Cat> (520)
S3137

>  <Name> (520)
Sodium salicylate

>  <Synonyms> (520)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (520)
NF-¦ÊB

>  <Form> (520)
sodium salt

>  <CAS> (520)
54-21-7

>  <URL> (520)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (521)
1024

>  <Formula> (521)
C12H10FN3O2S

>  <MolWeight> (521)
279.2901032

>  <Cat> (521)
S2824

>  <Name> (521)
TPCA-1

>  <Synonyms> (521)
GW683965

>  <Target> (521)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (521)
free base

>  <CAS> (521)
507475-17-4

>  <URL> (521)
http://selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    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 N   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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    0.7000    0.0000 O   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 O   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
    9.6995    4.9000    0.0000 O   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
  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
  1  7  1  0  0  0  0
  3  8  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  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (522)
1025

>  <Formula> (522)
C14H18N4O3

>  <MolWeight> (522)
290.31772

>  <Cat> (522)
S3129

>  <Name> (522)
Trimethoprim

>  <Synonyms> (522)
BW 56-72, NIH 204, NSC-106568

>  <Target> (522)
Antibiotics,Bacterial,DHFR

>  <Form> (522)
free base

>  <CAS> (522)
738-70-5

>  <URL> (522)
http://selleckchem.com/products/trimethoprim.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    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
    5.6000    1.4000    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
    3.5000    0.1876    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
    3.5000    2.6124    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
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    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
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.2572    0.0000 Cl  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
  6  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
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  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
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (523)
1030

>  <Formula> (523)
C23H28ClN

>  <MolWeight> (523)
353.92812

>  <Cat> (523)
S3154

>  <Name> (523)
Butenafine HCl

>  <Synonyms> (523)
KP-363

>  <Target> (523)
Fungal

>  <Form> (523)
HCl

>  <CAS> (523)
101827-46-7

>  <URL> (523)
http://selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (524)
1035

>  <Formula> (524)
C12H21N3O5S3

>  <MolWeight> (524)
383.50724

>  <Cat> (524)
S3178

>  <Name> (524)
Brinzolamide

>  <Synonyms> (524)
AL-4862

>  <Target> (524)
Carbonic Anhydrase

>  <Form> (524)
free base

>  <CAS> (524)
138890-62-7

>  <URL> (524)
http://selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (525)
1038

>  <Formula> (525)
C14H12FNO3

>  <MolWeight> (525)
261.2483832

>  <Cat> (525)
S3181

>  <Name> (525)
Flumequine

>  <Synonyms> (525)
R-802

>  <Target> (525)
Topoisomerase

>  <Form> (525)
free base

>  <CAS> (525)
42835-25-6

>  <URL> (525)
http://selleckchem.com/products/flumequine.html

$$$$
Triflusal.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (526)
1045

>  <Formula> (526)
C10H7F3O4

>  <MolWeight> (526)
248.1553896

>  <Cat> (526)
S3200

>  <Name> (526)
Triflusal

>  <Synonyms> (526)
UR1501

>  <Target> (526)
COX

>  <Form> (526)
free base

>  <CAS> (526)
322-79-2

>  <URL> (526)
http://selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (527)
1046

>  <Formula> (527)
C22H24N4O4

>  <MolWeight> (527)
408.45036

>  <Cat> (527)
S1462

>  <Name> (527)
AZD6482

>  <Synonyms> (527)
KIN-193

>  <Target> (527)
PI3K

>  <Form> (527)
free base

>  <CAS> (527)
1173900-33-8

>  <URL> (527)
http://selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (528)
1052

>  <Formula> (528)
C19H14N2O2S

>  <MolWeight> (528)
334.39166

>  <Cat> (528)
S2823

>  <Name> (528)
Tideglusib (NP031112)

>  <Synonyms> (528)
NP-12

>  <Target> (528)
COVID-19,GSK-3

>  <Form> (528)
free base

>  <CAS> (528)
865854-05-3

>  <URL> (528)
http://selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (529)
1054

>  <Formula> (529)
C6H8O6

>  <MolWeight> (529)
176.12412

>  <Cat> (529)
S3114

>  <Name> (529)
Vitamin C

>  <Synonyms> (529)
L-Ascorbic acid

>  <Target> (529)
Vitamin

>  <Form> (529)
free base

>  <CAS> (529)
50-81-7

>  <URL> (529)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (530)
1056

>  <Formula> (530)
C40H57N5O7

>  <MolWeight> (530)
719.90988

>  <Cat> (530)
S2853

>  <Name> (530)
Carfilzomib (PR-171)

>  <Synonyms> (530)
N/A

>  <Target> (530)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (530)
free base

>  <CAS> (530)
868540-17-4

>  <URL> (530)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (531)
1057

>  <Formula> (531)
C17H14O4S

>  <MolWeight> (531)
314.35566

>  <Cat> (531)
S3043

>  <Name> (531)
Rofecoxib

>  <Synonyms> (531)
MK-0966

>  <Target> (531)
COX

>  <Form> (531)
free base

>  <CAS> (531)
162011-90-7

>  <URL> (531)
http://selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Equol.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (532)
1063

>  <Formula> (532)
C15H14O3

>  <MolWeight> (532)
242.26986

>  <Cat> (532)
S2450

>  <Name> (532)
Equol

>  <Synonyms> (532)
N/A

>  <Target> (532)
Estrogen/progestogen Receptor

>  <Form> (532)
free base

>  <CAS> (532)
531-95-3

>  <URL> (532)
http://selleckchem.com/products/equol.html

$$$$
StemRegenin 1.cdx
csChFnd80/04122410062D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (533)
1066

>  <Formula> (533)
C24H23N5OS

>  <MolWeight> (533)
429.53732

>  <Cat> (533)
S2858

>  <Name> (533)
StemRegenin 1 (SR1)

>  <Synonyms> (533)
N/A

>  <Target> (533)
AhR

>  <Form> (533)
free base

>  <CAS> (533)
1227633-49-9

>  <URL> (533)
http://selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (534)
1068

>  <Formula> (534)
C9H12ClN3O4

>  <MolWeight> (534)
261.66228

>  <Cat> (534)
S1973

>  <Name> (534)
Cyclocytidine HCl

>  <Synonyms> (534)
NSC 145668 HCl

>  <Target> (534)
DNA/RNA Synthesis

>  <Form> (534)
Hydrochloride

>  <CAS> (534)
10212-25-6

>  <URL> (534)
http://selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
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IKK2 Inhibitor V

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I¦ÊB/IKK

>  <Form> (535)
free base

>  <CAS> (535)
978-62-1

>  <URL> (535)
http://selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/04122410062D

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1070

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C14H13N3O2S

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287.33692

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S2863

>  <Name> (536)
Nodinitib-1

>  <Synonyms> (536)
ML130

>  <Target> (536)
NOD

>  <Form> (536)
free base

>  <CAS> (536)
799264-47-4

>  <URL> (536)
http://selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/04122410062D

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1071

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C12H8ClN3O3

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S2871

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T0070907

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N/A

>  <Target> (537)
DNA-PK,PPAR,RAD51

>  <Form> (537)
free base

>  <CAS> (537)
313516-66-4

>  <URL> (537)
http://selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/04122410062D

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1074

>  <Formula> (538)
C16H14BrN3O3

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376.20466

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S2867

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WHI-P154

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N/A

>  <Target> (538)
EGFR,JAK

>  <Form> (538)
free base

>  <CAS> (538)
211555-04-3

>  <URL> (538)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/04122410062D

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1078

>  <Formula> (539)
C22H34O7

>  <MolWeight> (539)
410.50116

>  <Cat> (539)
S2449

>  <Name> (539)
Colforsin

>  <Synonyms> (539)
Forskolin, HL 362, Coleonol

>  <Target> (539)
Autophagy,cAMP,FXR

>  <Form> (539)
free base

>  <CAS> (539)
66575-29-9

>  <URL> (539)
http://selleckchem.com/products/forskolin.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/04122410062D

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    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    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
  4 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
 15 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (540)
1080

>  <Formula> (540)
C18H22Cl2N2O2

>  <MolWeight> (540)
369.28548

>  <Cat> (540)
S3063

>  <Name> (540)
Diclofenac Diethylamine

>  <Synonyms> (540)
N/A

>  <Target> (540)
COX

>  <Form> (540)
Diethylamine

>  <CAS> (540)
78213-16-8

>  <URL> (540)
http://selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    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
    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
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 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
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1081

>  <Formula> (541)
C14H10Cl2KNO2

>  <MolWeight> (541)
334.239

>  <Cat> (541)
S3062

>  <Name> (541)
Diclofenac Potassium

>  <Synonyms> (541)
CGP-45840B

>  <Target> (541)
Immunology & Inflammation related

>  <Form> (541)
Potassium

>  <CAS> (541)
15307-81-0

>  <URL> (541)
http://selleckchem.com/products/diclofenac-potassium.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/04122410062D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  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
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (542)
1088

>  <Formula> (542)
CNa3O5P

>  <MolWeight> (542)
191.950771

>  <Cat> (542)
S3076

>  <Name> (542)
Foscarnet Sodium

>  <Synonyms> (542)
Phosphonoformate

>  <Target> (542)
Reverse Transcriptase

>  <Form> (542)
Sodium

>  <CAS> (542)
63585-09-1

>  <URL> (542)
http://selleckchem.com/products/foscarnet-sodium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (543)
1090

>  <Formula> (543)
C9H10O3

>  <MolWeight> (543)
166.1739

>  <Cat> (543)
S2425

>  <Name> (543)
Apocynin (NSC 2146)

>  <Synonyms> (543)
Acetovanillone, NSC 209524

>  <Target> (543)
NADPH-oxidase

>  <Form> (543)
free base

>  <CAS> (543)
498-02-2

>  <URL> (543)
http://selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    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  2  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (544)
1091

>  <Formula> (544)
C23H28O6

>  <MolWeight> (544)
400.46482

>  <Cat> (544)
S3600

>  <Name> (544)
Schisandrin B (Sch B)

>  <Synonyms> (544)
N/A

>  <Target> (544)
ATM/ATR,P-gp

>  <Form> (544)
free base

>  <CAS> (544)
61281-37-6

>  <URL> (544)
http://selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/04122410062D

 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
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 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> (545)
1092

>  <Formula> (545)
C38H44O8

>  <MolWeight> (545)
628.75116

>  <Cat> (545)
S2448

>  <Name> (545)
Gambogic Acid

>  <Synonyms> (545)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (545)
Bcl-2,Caspase

>  <Form> (545)
free base

>  <CAS> (545)
2752-65-0

>  <URL> (545)
http://selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (546)
1093

>  <Formula> (546)
C22H19ClO3

>  <MolWeight> (546)
366.83746

>  <Cat> (546)
S3079

>  <Name> (546)
Atovaquone

>  <Synonyms> (546)
Atavaquone

>  <Target> (546)
COVID-19,Fungal,Parasite

>  <Form> (546)
free base

>  <CAS> (546)
95233-18-4

>  <URL> (546)
http://selleckchem.com/products/atovaquone-atavaquone.html

$$$$
U-104.cdx
csChFnd80/04122410062D

 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
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    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
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    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
 10 11  2  0  0  0  0
 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> (547)
1095

>  <Formula> (547)
C13H12FN3O3S

>  <MolWeight> (547)
309.3160832

>  <Cat> (547)
S2866

>  <Name> (547)
U-104

>  <Synonyms> (547)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (547)
Carbonic Anhydrase

>  <Form> (547)
free base

>  <CAS> (547)
178606-66-1

>  <URL> (547)
http://selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/04122410062D

 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
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  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
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 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> (548)
1097

>  <Formula> (548)
C21H26N4O8S

>  <MolWeight> (548)
494.51814

>  <Cat> (548)
S2874

>  <Name> (548)
Camostat Mesilate

>  <Synonyms> (548)
FOY-305, FOY-S980

>  <Target> (548)
COVID-19,Sodium Channel

>  <Form> (548)
Mesilate

>  <CAS> (548)
59721-29-8

>  <URL> (548)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/04122410062D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2639   10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6532   11.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6321    9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4101    8.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1978    7.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567    7.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2054    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4132    5.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    5.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6213    7.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7668    5.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928    6.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    7.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1444    5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8295    5.2586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7524    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0579    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (549)
1098

>  <Formula> (549)
C30H30ClN3O4

>  <MolWeight> (549)
532.0299

>  <Cat> (549)
S3052

>  <Name> (549)
Rupatadine Fumarate

>  <Synonyms> (549)
N/A

>  <Target> (549)
Histamine Receptor

>  <Form> (549)
Fumarate

>  <CAS> (549)
182349-12-8

>  <URL> (549)
http://selleckchem.com/products/rupatadine-fumarate.html

$$$$
IKK-16.cdx
csChFnd80/04122410062D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  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 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  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
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  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
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1104

>  <Formula> (550)
C28H29N5OS

>  <MolWeight> (550)
483.62776

>  <Cat> (550)
S2882

>  <Name> (550)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (550)
N/A

>  <Target> (550)
I¦ÊB/IKK,LRRK2

>  <Form> (550)
free base

>  <CAS> (550)
873225-46-8

>  <URL> (550)
http://selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  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  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (551)
1106

>  <Formula> (551)
C30H48O3

>  <MolWeight> (551)
456.70032

>  <Cat> (551)
S3603

>  <Name> (551)
Betulinic acid

>  <Synonyms> (551)
ALS-357, Lupatic acid, Betulic acid

>  <Target> (551)
NF-¦ÊB,Topoisomerase

>  <Form> (551)
free base

>  <CAS> (551)
472-15-1

>  <URL> (551)
http://selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/04122410062D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    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  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  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
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (552)
1107

>  <Formula> (552)
C20H24O6

>  <MolWeight> (552)
360.40096

>  <Cat> (552)
S3604

>  <Name> (552)
Triptolide (PG490)

>  <Synonyms> (552)
NSC 163062

>  <Target> (552)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (552)
free base

>  <CAS> (552)
38748-32-2

>  <URL> (552)
http://selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (553)
1109

>  <Formula> (553)
C12H11NO

>  <MolWeight> (553)
185.22184

>  <Cat> (553)
S2907

>  <Name> (553)
Pirfenidone (S-7701)

>  <Synonyms> (553)
AMR-69

>  <Target> (553)
CCR,TGF-beta/Smad

>  <Form> (553)
free base

>  <CAS> (553)
53179-13-8

>  <URL> (553)
http://selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  RAD  1   7   2
M  END
>  <Mol_ID> (554)
1110

>  <Formula> (554)
C9H18NO2 *

>  <MolWeight> (554)
172.24472

>  <Cat> (554)
S2910

>  <Name> (554)
Tempol

>  <Synonyms> (554)
4-Hydroxy-TEMPO

>  <Target> (554)
Immunology & Inflammation related

>  <Form> (554)
free base

>  <CAS> (554)
2226-96-2

>  <URL> (554)
http://selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/04122410062D

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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (555)
1113

>  <Formula> (555)
C19H23F2N5O2

>  <MolWeight> (555)
391.4150264

>  <Cat> (555)
S2843

>  <Name> (555)
BI-D1870

>  <Synonyms> (555)
N/A

>  <Target> (555)
Autophagy,ROS,S6 Kinase

>  <Form> (555)
free base

>  <CAS> (555)
501437-28-1

>  <URL> (555)
http://selleckchem.com/products/bi-d1870.html

$$$$
Lumiracoxib.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (556)
1121

>  <Formula> (556)
C15H13ClFNO2

>  <MolWeight> (556)
293.7206232

>  <Cat> (556)
S2903

>  <Name> (556)
Lumiracoxib

>  <Synonyms> (556)
COX-189

>  <Target> (556)
COX

>  <Form> (556)
free base

>  <CAS> (556)
220991-20-8

>  <URL> (556)
http://selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (557)
1127

>  <Formula> (557)
C19H21ClFNO3

>  <MolWeight> (557)
365.8263432

>  <Cat> (557)
S3005

>  <Name> (557)
Paroxetine HCl

>  <Synonyms> (557)
BRL-29060A, FG-7051

>  <Target> (557)
Serotonin Transporter

>  <Form> (557)
Hydrochloride

>  <CAS> (557)
78246-49-8

>  <URL> (557)
http://selleckchem.com/products/paroxetine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/04122410062D

 87 92  0  0  0  0  0  0  0  0999 V2000
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Adrenergic Receptor

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Besylate

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96946-42-8

>  <URL> (558)
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PPAR

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free base

>  <CAS> (559)
22978-25-2

>  <URL> (559)
http://selleckchem.com/products/gw9662.html

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PKC

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free base

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133053-19-7

>  <URL> (560)
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931398-72-0

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http://selleckchem.com/products/iox2.html

$$$$
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>  <Mol_ID> (562)
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>  <Formula> (562)
C24H25F3N6S

>  <MolWeight> (562)
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>  <Cat> (562)
S2898

>  <Name> (562)
MLN0905

>  <Synonyms> (562)
N/A

>  <Target> (562)
PLK

>  <Form> (562)
free base

>  <CAS> (562)
1228960-69-7

>  <URL> (562)
http://selleckchem.com/products/mln0905.html

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TAK 715.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (563)
1149

>  <Formula> (563)
C24H21N3OS

>  <MolWeight> (563)
399.50804

>  <Cat> (563)
S2928

>  <Name> (563)
TAK-715

>  <Synonyms> (563)
N/A

>  <Target> (563)
p38 MAPK

>  <Form> (563)
free base

>  <CAS> (563)
303162-79-0

>  <URL> (563)
http://selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (564)
1150

>  <Formula> (564)
C10H10N2O2S

>  <MolWeight> (564)
222.2636

>  <Cat> (564)
S2926

>  <Name> (564)
TDZD-8

>  <Synonyms> (564)
NP 01139

>  <Target> (564)
COVID-19,GSK-3

>  <Form> (564)
free base

>  <CAS> (564)
327036-89-5

>  <URL> (564)
http://selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (565)
1151

>  <Formula> (565)
C13H16N2O2

>  <MolWeight> (565)
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>  <Cat> (565)
S1204

>  <Name> (565)
Melatonin (NSC 113928)

>  <Synonyms> (565)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (565)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (565)
free base

>  <CAS> (565)
73-31-4

>  <URL> (565)
http://selleckchem.com/products/Melatonin.html

$$$$
H-89.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (566)
1155

>  <Formula> (566)
C20H22BrCl2N3O2S

>  <MolWeight> (566)
519.28258

>  <Cat> (566)
S1582

>  <Name> (566)
H 89 2HCl

>  <Synonyms> (566)
N/A

>  <Target> (566)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (566)
Dihydrochloride

>  <CAS> (566)
130964-39-5

>  <URL> (566)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/04122410062D

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   10.6818    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1004    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
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (567)
1157

>  <Formula> (567)
C14H12O3S

>  <MolWeight> (567)
260.30828

>  <Cat> (567)
S1761

>  <Name> (567)
Suprofen

>  <Synonyms> (567)
TN-762

>  <Target> (567)
COX

>  <Form> (567)
free base

>  <CAS> (567)
40828-46-4

>  <URL> (567)
http://selleckchem.com/products/Suprofen(Profenal).html

$$$$
Oxfendazole.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    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
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  2 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  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 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
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (568)
1159

>  <Formula> (568)
C15H13N3O3S

>  <MolWeight> (568)
315.34702

>  <Cat> (568)
S1830

>  <Name> (568)
Oxfendazole

>  <Synonyms> (568)
RS-8858,Fenbendazole sulfoxide

>  <Target> (568)
Parasite

>  <Form> (568)
free base

>  <CAS> (568)
53716-50-0

>  <URL> (568)
http://selleckchem.com/products/oxfendazole.html

$$$$
Linezolid.cdx
csChFnd80/04122410062D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    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
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 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 15  1  0  0  0  0
 21 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (569)
1162

>  <Formula> (569)
C23H23N7O5

>  <MolWeight> (569)
477.47262

>  <Cat> (569)
S1497

>  <Name> (569)
Pralatrexate (NSC 754230)

>  <Synonyms> (569)
NSC 754230

>  <Target> (569)
Apoptosis related,DHFR

>  <Form> (569)
free base

>  <CAS> (569)
146464-95-1

>  <URL> (569)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Pranoprofen.cdx
csChFnd80/04122410062D

 19 21  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 N   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    0.0000    0.0000 O   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
    8.4828    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 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
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (570)
1170

>  <Formula> (570)
C15H13NO3

>  <MolWeight> (570)
255.26862

>  <Cat> (570)
S1960

>  <Name> (570)
Pranoprofen

>  <Synonyms> (570)
Pyranoprofen,Pranopulin

>  <Target> (570)
COX,PGES

>  <Form> (570)
free base

>  <CAS> (570)
52549-17-4

>  <URL> (570)
http://selleckchem.com/products/pranoprofen.html

$$$$
Rebamipide.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    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
    0.0000    2.1000    0.0000 Cl  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
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 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 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 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  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (571)
1176

>  <Formula> (571)
C19H15ClN2O4

>  <MolWeight> (571)
370.7864

>  <Cat> (571)
S2032

>  <Name> (571)
Rebamipide

>  <Synonyms> (571)
OPC-12759,Proamipide

>  <Target> (571)
CCK receptor

>  <Form> (571)
free base

>  <CAS> (571)
90098-04-7

>  <URL> (571)
http://selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/04122410062D

 19 19  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (572)
1177

>  <Formula> (572)
C14H21Br2ClN2

>  <MolWeight> (572)
412.59094

>  <Cat> (572)
S2060

>  <Name> (572)
Bromhexine HCl

>  <Synonyms> (572)
N/A

>  <Target> (572)
Others

>  <Form> (572)
HCl

>  <CAS> (572)
611-75-6

>  <URL> (572)
http://selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/04122410062D

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    1.2124    1.4000    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 C   0  0  3  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
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (573)
1179

>  <Formula> (573)
C5H9NO3S

>  <MolWeight> (573)
163.19486

>  <Cat> (573)
S2062

>  <Name> (573)
Tiopronin

>  <Synonyms> (573)
N/A

>  <Target> (573)
ROS

>  <Form> (573)
free base

>  <CAS> (573)
1953-02-2

>  <URL> (573)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    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  1  0  0  0  0
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  7  2  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  1  0  0  0  0
 11  5  1  0  0  0  0
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 16  1  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (574)
1180

>  <Formula> (574)
C20H24FN3O4

>  <MolWeight> (574)
389.4206632

>  <Cat> (574)
S2064

>  <Name> (574)
Balofloxacin

>  <Synonyms> (574)
Q-35,Q-roxin

>  <Target> (574)
Topoisomerase

>  <Form> (574)
free base

>  <CAS> (574)
127294-70-6

>  <URL> (574)
http://selleckchem.com/products/balofloxacin.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04122410062D

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   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
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   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 82 72  1  0  0  0  0
 80 83  1  0  0  0  0
M  END
>  <Mol_ID> (575)
1186

>  <Formula> (575)
C66H68CaF2N4O10

>  <MolWeight> (575)
1155.3417264

>  <Cat> (575)
S2077

>  <Name> (575)
Atorvastatin Calcium

>  <Synonyms> (575)
N/A

>  <Target> (575)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (575)
Calcium

>  <CAS> (575)
134523-03-8

>  <URL> (575)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Bexarotene.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   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
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 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 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (576)
1194

>  <Formula> (576)
C24H28O2

>  <MolWeight> (576)
348.47792

>  <Cat> (576)
S2098

>  <Name> (576)
Bexarotene (LGD1069)

>  <Synonyms> (576)
Targretin

>  <Target> (576)
Retinoid Receptor

>  <Form> (576)
free base

>  <CAS> (576)
153559-49-0

>  <URL> (576)
http://selleckchem.com/products/bexarotene.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04122410062D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (577)
1196

>  <Formula> (577)
C17H27N3O7S

>  <MolWeight> (577)
417.47718

>  <Cat> (577)
S2101

>  <Name> (577)
Gabexate Mesylate

>  <Synonyms> (577)
FOY

>  <Target> (577)
Serine Protease

>  <Form> (577)
Mesylate

>  <CAS> (577)
56974-61-9

>  <URL> (577)
http://selleckchem.com/products/gabexate-mesylate.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/04122410062D

 18 18  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    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  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (578)
1197

>  <Formula> (578)
C13H17NO3S

>  <MolWeight> (578)
267.34398

>  <Cat> (578)
S2102

>  <Name> (578)
Rasagiline Mesylate

>  <Synonyms> (578)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (578)
MAO

>  <Form> (578)
Mesylate

>  <CAS> (578)
161735-79-1

>  <URL> (578)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/04122410062D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   10.5933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.1057    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1377    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  1  0  0  0  0
  2  7  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
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (579)
1198

>  <Formula> (579)
C21H28F3N3O7

>  <MolWeight> (579)
491.4581296

>  <Cat> (579)
S2108

>  <Name> (579)
Flunixin Meglumin

>  <Synonyms> (579)
Banamine

>  <Target> (579)
COX

>  <Form> (579)
Meglumin

>  <CAS> (579)
42461-84-7

>  <URL> (579)
http://selleckchem.com/products/flunixin-meglumin.html

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/04122410062D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    1.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    4.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    1.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    5.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (580)
1199

>  <Formula> (580)
C31H45ClN2O5S

>  <MolWeight> (580)
593.2174

>  <Cat> (580)
S2114

>  <Name> (580)
Dronedarone HCl

>  <Synonyms> (580)
SR33589

>  <Target> (580)
Calcium Channel,Potassium Channel,Sodium Channel

>  <Form> (580)
HCl

>  <CAS> (580)
141625-93-6

>  <URL> (580)
http://selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Tenoxicam.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (581)
1209

>  <Formula> (581)
C13H11N3O4S2

>  <MolWeight> (581)
337.37414

>  <Cat> (581)
S2512

>  <Name> (581)
Tenoxicam

>  <Synonyms> (581)
Ro-12-0068

>  <Target> (581)
Immunology & Inflammation related

>  <Form> (581)
free base

>  <CAS> (581)
59804-37-4

>  <URL> (581)
http://selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Clevudine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (582)
1214

>  <Formula> (582)
C10H13FN2O5

>  <MolWeight> (582)
260.2190232

>  <Cat> (582)
S3001

>  <Name> (582)
Clevudine

>  <Synonyms> (582)
Levovir,L-FMAU

>  <Target> (582)
DNA/RNA Synthesis

>  <Form> (582)
free base

>  <CAS> (582)
163252-36-6

>  <URL> (582)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (583)
1215

>  <Formula> (583)
C17H14O3S

>  <MolWeight> (583)
298.35626

>  <Cat> (583)
S3008

>  <Name> (583)
Zaltoprofen

>  <Synonyms> (583)
CN100,Soleton

>  <Target> (583)
COX

>  <Form> (583)
free base

>  <CAS> (583)
74711-43-6

>  <URL> (583)
http://selleckchem.com/products/zaltoprofen.html

$$$$
Pazopanib.cdx
csChFnd80/04122410062D

 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
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>  <Mol_ID> (584)
1216

>  <Formula> (584)
C21H23N7O2S

>  <MolWeight> (584)
437.51802

>  <Cat> (584)
S3012

>  <Name> (584)
Pazopanib

>  <Synonyms> (584)
GW786034

>  <Target> (584)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (584)
Free Base

>  <CAS> (584)
444731-52-6

>  <URL> (584)
http://selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/04122410062D

 13 13  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
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    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (585)
1218

>  <Formula> (585)
C9H8O4

>  <MolWeight> (585)
180.15742

>  <Cat> (585)
S3017

>  <Name> (585)
Aspirin (NSC 27223)

>  <Synonyms> (585)
Acetylsalicylic acid, ASA

>  <Target> (585)
Autophagy,COX,Mitophagy

>  <Form> (585)
free base

>  <CAS> (585)
50-78-2

>  <URL> (585)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Niflumic acid.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    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
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   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
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   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
    6.3000    2.4249    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
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    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
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   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  1  0  0  0  0
  2  7  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
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (586)
1219

>  <Formula> (586)
C13H9F3N2O2

>  <MolWeight> (586)
282.2179696

>  <Cat> (586)
S3018

>  <Name> (586)
Niflumic acid

>  <Synonyms> (586)
Nifluril

>  <Target> (586)
COX,GABA Receptor

>  <Form> (586)
free base

>  <CAS> (586)
4394-00-7

>  <URL> (586)
http://selleckchem.com/products/niflumic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04122410062D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (587)
1220

>  <Formula> (587)
C25H35N3O6S

>  <MolWeight> (587)
505.6269

>  <Cat> (587)
S1639

>  <Name> (587)
Amprenavir (VX-478)

>  <Synonyms> (587)
141W94, VX-478, KVX-478

>  <Target> (587)
HIV Protease

>  <Form> (587)
free base

>  <CAS> (587)
161814-49-9

>  <URL> (587)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04122410062D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 16 19  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
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 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
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (588)
1221

>  <Formula> (588)
C29H43N3O8S

>  <MolWeight> (588)
593.73202

>  <Cat> (588)
S1620

>  <Name> (588)
Darunavir Ethanolate

>  <Synonyms> (588)
TMC-114, UIC 94017

>  <Target> (588)
COVID-19,HIV Protease

>  <Form> (588)
Ethanolate

>  <CAS> (588)
635728-49-3

>  <URL> (588)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (589)
1223

>  <Formula> (589)
C18H14N4O5S

>  <MolWeight> (589)
398.39256

>  <Cat> (589)
S1576

>  <Name> (589)
Sulfasalazine (NSC 667219)

>  <Synonyms> (589)
Azulfidine, Salazopyrin, Sulphasalazine, NSC 667219

>  <Target> (589)
Apoptosis related,Autophagy,COX,Ferroptosis,Immunology & Inflammation related,NF-¦ÊB,TGF-beta/Smad

>  <Form> (589)
free base

>  <CAS> (589)
599-79-1

>  <URL> (589)
http://selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (590)
1228

>  <Formula> (590)
C16H19BrN2OS

>  <MolWeight> (590)
367.30386

>  <Cat> (590)
S2929

>  <Name> (590)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (590)
Pifithrin-¦Á hydrobromide

>  <Target> (590)
AhR,Autophagy,p53

>  <Form> (590)
HBr

>  <CAS> (590)
63208-82-2

>  <URL> (590)
http://selleckchem.com/products/pifithrin-alpha.html

$$$$
OSI-906.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (591)
1237

>  <Formula> (591)
C26H23N5O

>  <MolWeight> (591)
421.49372

>  <Cat> (591)
S1091

>  <Name> (591)
Linsitinib (OSI-906)

>  <Synonyms> (591)
N/A

>  <Target> (591)
IGF-1R

>  <Form> (591)
free base

>  <CAS> (591)
867160-71-2

>  <URL> (591)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (592)
1238

>  <Formula> (592)
C9H14N4O5

>  <MolWeight> (592)
258.23126

>  <Cat> (592)
S1802

>  <Name> (592)
AICAR (Acadesine)

>  <Synonyms> (592)
NSC105823, AICA Riboside

>  <Target> (592)
AMPK,Mitophagy

>  <Form> (592)
free base

>  <CAS> (592)
2627-69-2

>  <URL> (592)
http://selleckchem.com/products/Acadesine.html

$$$$
PF-04708671.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (593)
1242

>  <Formula> (593)
C19H21F3N6

>  <MolWeight> (593)
390.4054496

>  <Cat> (593)
S2163

>  <Name> (593)
PF-4708671

>  <Synonyms> (593)
N/A

>  <Target> (593)
Autophagy,S6 Kinase

>  <Form> (593)
free base

>  <CAS> (593)
1255517-76-0

>  <URL> (593)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04171426.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (594)
1244

>  <Formula> (594)
C15H24N4O4

>  <MolWeight> (594)
324.37546

>  <Cat> (594)
S2224

>  <Name> (594)
UK 383367

>  <Synonyms> (594)
N/A

>  <Target> (594)
Procollagen C Proteinase

>  <Form> (594)
free base

>  <CAS> (594)
348622-88-8

>  <URL> (594)
http://selleckchem.com/products/UK-383367.html

$$$$
PF-06405761.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (595)
1246

>  <Formula> (595)
C16H17N3O4S

>  <MolWeight> (595)
347.38888

>  <Cat> (595)
S1216

>  <Name> (595)
PFI-1 (PF-6405761)

>  <Synonyms> (595)
N/A

>  <Target> (595)
Epigenetic Reader Domain

>  <Form> (595)
free base

>  <CAS> (595)
1403764-72-6

>  <URL> (595)
http://selleckchem.com/products/pfl-1.html

$$$$
Ampiroxicam.cdx
csChFnd80/04122410062D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (596)
1249

>  <Formula> (596)
C20H21N3O7S

>  <MolWeight> (596)
447.46164

>  <Cat> (596)
S4011

>  <Name> (596)
Ampiroxicam

>  <Synonyms> (596)
CP 65703

>  <Target> (596)
COX

>  <Form> (596)
free base

>  <CAS> (596)
99464-64-9

>  <URL> (596)
http://selleckchem.com/products/ampiroxicam.html

$$$$
Lithocholic acid.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (597)
1250

>  <Formula> (597)
C24H40O3

>  <MolWeight> (597)
376.5726

>  <Cat> (597)
S4003

>  <Name> (597)
Lithocholic acid

>  <Synonyms> (597)
N/A

>  <Target> (597)
FXR

>  <Form> (597)
free base

>  <CAS> (597)
434-13-9

>  <URL> (597)
http://selleckchem.com/products/lithocholic-acid.html

$$$$
Allylthiourea.cdx
csChFnd80/04122410062D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (598)
1252

>  <Formula> (598)
C4H8N2S

>  <MolWeight> (598)
116.18472

>  <Cat> (598)
S4017

>  <Name> (598)
Allylthiourea

>  <Synonyms> (598)
N/A

>  <Target> (598)
ROS

>  <Form> (598)
free base

>  <CAS> (598)
109-57-9

>  <URL> (598)
http://selleckchem.com/products/allylthiourea.html

$$$$
methazolamide.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (599)
1262

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C5H8N4O3S2

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S4039

>  <Name> (599)
Methazolamide

>  <Synonyms> (599)
CL 8490

>  <Target> (599)
Carbonic Anhydrase

>  <Form> (599)
free base

>  <CAS> (599)
554-57-4

>  <URL> (599)
http://selleckchem.com/products/methazolamide.html

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>  <Name> (600)
QNZ (EVP4593)

>  <Synonyms> (600)
N/A

>  <Target> (600)
NF-¦ÊB,TNF-alpha

>  <Form> (600)
free base

>  <CAS> (600)
545380-34-5

>  <URL> (600)
http://selleckchem.com/products/qnz-evp4593.html

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SC-514.cdx
csChFnd80/04122410062D

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1264

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C9H8N2OS2

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S4907

>  <Name> (601)
SC-514

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GK 01140

>  <Target> (601)
I¦ÊB/IKK

>  <Form> (601)
free base

>  <CAS> (601)
354812-17-2

>  <URL> (601)
http://selleckchem.com/products/sc-514.html

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SN-38.cdx
csChFnd80/04122410062D

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1265

>  <Formula> (602)
C22H20N2O5

>  <MolWeight> (602)
392.4046

>  <Cat> (602)
S4908

>  <Name> (602)
SN-38

>  <Synonyms> (602)
NK012

>  <Target> (602)
ADC Cytotoxin,Autophagy,Topoisomerase

>  <Form> (602)
free base

>  <CAS> (602)
86639-52-3

>  <URL> (602)
http://selleckchem.com/products/sn-38.html

$$$$
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csChFnd80/04122410062D

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Lipase

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free base

>  <CAS> (603)
1101854-58-3

>  <URL> (603)
http://selleckchem.com/products/jzl184.html

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  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
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (604)
1267

>  <Formula> (604)
C15H16O2

>  <MolWeight> (604)
228.28634

>  <Cat> (604)
S4051

>  <Name> (604)
Nabumetone

>  <Synonyms> (604)
BRL-14777

>  <Target> (604)
COX

>  <Form> (604)
free base

>  <CAS> (604)
42924-53-8

>  <URL> (604)
http://selleckchem.com/products/nabumetone.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/04122410062D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (605)
1285

>  <Formula> (605)
C7H6NNaO3

>  <MolWeight> (605)
175.11721

>  <Cat> (605)
S4073

>  <Name> (605)
Sodium 4-Aminosalicylate

>  <Synonyms> (605)
N/A

>  <Target> (605)
NF-¦ÊB

>  <Form> (605)
Sodium Salt

>  <CAS> (605)
6018-19-5

>  <URL> (605)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    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  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  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
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (606)
1286

>  <Formula> (606)
C16H14N2O3S

>  <MolWeight> (606)
314.35896

>  <Cat> (606)
S4049

>  <Name> (606)
Valdecoxib

>  <Synonyms> (606)
N/A

>  <Target> (606)
COX

>  <Form> (606)
free base

>  <CAS> (606)
181695-72-7

>  <URL> (606)
http://selleckchem.com/products/valdecoxib.html

$$$$
Mefenamic acid.cdx
csChFnd80/04122410062D

 18 19  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
    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
    1.2124    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
    2.4249    4.9000    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
    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 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    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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  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
 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
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (607)
1293

>  <Formula> (607)
C15H15NO2

>  <MolWeight> (607)
241.2851

>  <Cat> (607)
S4078

>  <Name> (607)
Mefenamic Acid

>  <Synonyms> (607)
CI 473, CN-35355

>  <Target> (607)
COX

>  <Form> (607)
free base

>  <CAS> (607)
61-68-7

>  <URL> (607)
http://selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/04122410062D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  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
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  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
    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
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    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  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  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
 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
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 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 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (608)
1295

>  <Formula> (608)
C32H37NO12

>  <MolWeight> (608)
627.63568

>  <Cat> (608)
S1393

>  <Name> (608)
Pirarubicin (NSC-333054)

>  <Synonyms> (608)
NSC-333054,THP

>  <Target> (608)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (608)
free base

>  <CAS> (608)
72496-41-4

>  <URL> (608)
http://selleckchem.com/products/Pirarubicin.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/04122410062D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (609)
1300

>  <Formula> (609)
C8H9N2NaO3S

>  <MolWeight> (609)
236.22343

>  <Cat> (609)
S4081

>  <Name> (609)
Sulfacetamide Sodium

>  <Synonyms> (609)
N/A

>  <Target> (609)
Anti-infection,Autophagy

>  <Form> (609)
Sodium Salt

>  <CAS> (609)
127-56-0

>  <URL> (609)
http://selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Deoxyarbutin.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (610)
1308

>  <Formula> (610)
C11H14O3

>  <MolWeight> (610)
194.22706

>  <Cat> (610)
S4132

>  <Name> (610)
Deoxyarbutin

>  <Synonyms> (610)
D-arbutin,D-Arb

>  <Target> (610)
Tyrosinase

>  <Form> (610)
free base

>  <CAS> (610)
53936-56-4

>  <URL> (610)
http://selleckchem.com/products/deoxyarbutin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/04122410062D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    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  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  7  1  0  0  0  0
M  END
>  <Mol_ID> (611)
1309

>  <Formula> (611)
C5H11Cl2N3

>  <MolWeight> (611)
184.06694

>  <Cat> (611)
S4118

>  <Name> (611)
Histamine 2HCl

>  <Synonyms> (611)
Ceplene

>  <Target> (611)
Histamine Receptor

>  <Form> (611)
Dihydrochloride

>  <CAS> (611)
56-92-8

>  <URL> (611)
http://selleckchem.com/products/histamine-2hcl.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04122410062D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (612)
1311

>  <Formula> (612)
C18H28FN3O8S

>  <MolWeight> (612)
465.4936232

>  <Cat> (612)
S4119

>  <Name> (612)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (612)
1589 RB,Pefloxacinium mesylate dihydrate

>  <Target> (612)
Topoisomerase

>  <Form> (612)
Mesylate

>  <CAS> (612)
149676-40-4

>  <URL> (612)
http://selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04122410062D

 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
    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  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
  1  5  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (613)
1312

>  <Formula> (613)
C10H11NaO2

>  <MolWeight> (613)
186.18291

>  <Cat> (613)
S4125

>  <Name> (613)
Sodium Phenylbutyrate

>  <Synonyms> (613)
4-PBA, 4-Phenylbutyric acid, NaPB

>  <Target> (613)
HDAC

>  <Form> (613)
Sodium Salt

>  <CAS> (613)
1716-12-7

>  <URL> (613)
http://selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Troxipide.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    6.3048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8268    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9022    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1317

>  <Formula> (614)
C15H22N2O4

>  <MolWeight> (614)
294.34618

>  <Cat> (614)
S4128

>  <Name> (614)
Troxipide

>  <Synonyms> (614)
KU 54

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
30751-05-4

>  <URL> (614)
http://selleckchem.com/products/troxipide.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/04122410062D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  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  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1323

>  <Formula> (615)
C15H14NNaO4

>  <MolWeight> (615)
295.26573

>  <Cat> (615)
S4149

>  <Name> (615)
Amfenac Sodium Monohydrate

>  <Synonyms> (615)
N/A

>  <Target> (615)
COX

>  <Form> (615)
free base

>  <CAS> (615)
61618-27-7

>  <URL> (615)
http://selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    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
    6.0538    3.4927    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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  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
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  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 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (616)
1326

>  <Formula> (616)
C15H12ClNO2

>  <MolWeight> (616)
273.71428

>  <Cat> (616)
S4136

>  <Name> (616)
Carprofen

>  <Synonyms> (616)
N/A

>  <Target> (616)
COX

>  <Form> (616)
free base

>  <CAS> (616)
53716-49-7

>  <URL> (616)
http://selleckchem.com/products/carprofen.html

$$$$
Chlorzoxazone.cdx
csChFnd80/04122410062D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (617)
1330

>  <Formula> (617)
C7H4ClNO2

>  <MolWeight> (617)
169.56516

>  <Cat> (617)
S4155

>  <Name> (617)
Chlorzoxazone

>  <Synonyms> (617)
Chlorzoxazon,Paraflex

>  <Target> (617)
P450 (e.g. CYP17)

>  <Form> (617)
free base

>  <CAS> (617)
95-25-0

>  <URL> (617)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
nifuroxazide.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    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  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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  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 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (618)
1347

>  <Formula> (618)
C12H9N3O5

>  <MolWeight> (618)
275.21696

>  <Cat> (618)
S4182

>  <Name> (618)
Nifuroxazide

>  <Synonyms> (618)
N/A

>  <Target> (618)
STAT

>  <Form> (618)
free base

>  <CAS> (618)
965-52-6

>  <URL> (618)
http://selleckchem.com/products/nifuroxazide.html

$$$$
penfluridol.cdx
csChFnd80/04122410062D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  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
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  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
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (619)
1349

>  <Formula> (619)
C28H27ClF5NO

>  <MolWeight> (619)
523.965096

>  <Cat> (619)
S4151

>  <Name> (619)
Penfluridol

>  <Synonyms> (619)
TLP-607,R-16341

>  <Target> (619)
Dopamine Receptor

>  <Form> (619)
free base

>  <CAS> (619)
26864-56-2

>  <URL> (619)
http://selleckchem.com/products/penfluridol.html

$$$$
Sasapyrine.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  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
    8.4870    2.1000    0.0000 C   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
    7.2746    0.0000    0.0000 C   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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  3 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
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (620)
1351

>  <Formula> (620)
C14H10O5

>  <MolWeight> (620)
258.2262

>  <Cat> (620)
S4188

>  <Name> (620)
Sasapyrine

>  <Synonyms> (620)
NSC-49171,Salsalate

>  <Target> (620)
Immunology & Inflammation related

>  <Form> (620)
free base

>  <CAS> (620)
552-94-3

>  <URL> (620)
http://selleckchem.com/products/sasapyrine.html

$$$$
triclabendazole.cdx
csChFnd80/04122410062D

 21 23  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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2620    1.3951    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
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    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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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (621)
1354

>  <Formula> (621)
C14H9Cl3N2OS

>  <MolWeight> (621)
359.65806

>  <Cat> (621)
S4114

>  <Name> (621)
Triclabendazole

>  <Synonyms> (621)
CGA-89317,tcbz

>  <Target> (621)
Microtubule Associated

>  <Form> (621)
free base

>  <CAS> (621)
68786-66-3

>  <URL> (621)
http://selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/04122410062D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    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  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1355

>  <Formula> (622)
C4H11NO3

>  <MolWeight> (622)
121.13504

>  <Cat> (622)
S4176

>  <Name> (622)
Trometamol

>  <Synonyms> (622)
Tromethamine

>  <Target> (622)
COX

>  <Form> (622)
free base

>  <CAS> (622)
77-86-1

>  <URL> (622)
http://selleckchem.com/products/trometamol.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/04122410062D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1325    2.4165    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
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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (623)
1358

>  <Formula> (623)
C16H19N3O4S

>  <MolWeight> (623)
349.40476

>  <Cat> (623)
S2693

>  <Name> (623)
Resminostat

>  <Synonyms> (623)
RAS2410

>  <Target> (623)
HDAC

>  <Form> (623)
free base

>  <CAS> (623)
864814-88-0

>  <URL> (623)
http://selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/04122410062D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    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  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
M  END
>  <Mol_ID> (624)
1359

>  <Formula> (624)
C3H4N2S

>  <MolWeight> (624)
100.14226

>  <Cat> (624)
S4198

>  <Name> (624)
Aminothiazole

>  <Synonyms> (624)
2-Aminothiazole,2-Thiazolylamine

>  <Target> (624)
Bacterial

>  <Form> (624)
free base

>  <CAS> (624)
96-50-4

>  <URL> (624)
http://selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/04122410062D

 11 12  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  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
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (625)
1360

>  <Formula> (625)
C4H4N6O

>  <MolWeight> (625)
152.11416

>  <Cat> (625)
S4194

>  <Name> (625)
Azaguanine-8

>  <Synonyms> (625)
NSC-749, SF-337, SK 1150

>  <Target> (625)
DNA/RNA Synthesis

>  <Form> (625)
free base

>  <CAS> (625)
134-58-7

>  <URL> (625)
http://selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/04122410062D

 16 18  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 O   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
    4.8455    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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   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
    0.0000    0.0024    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
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  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  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (626)
1362

>  <Formula> (626)
C12H8O4

>  <MolWeight> (626)
216.18952

>  <Cat> (626)
S4239

>  <Name> (626)
Bergapten

>  <Synonyms> (626)
N/A

>  <Target> (626)
DNA/RNA Synthesis

>  <Form> (626)
free base

>  <CAS> (626)
484-20-8

>  <URL> (626)
http://selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/04122410062D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    5.4051    0.0000 C   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
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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 38 33  1  0  0  0  0
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 38 40  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (627)
1364

>  <Formula> (627)
C37H38N2O6

>  <MolWeight> (627)
606.70742

>  <Cat> (627)
S4238

>  <Name> (627)
Cepharanthine

>  <Synonyms> (627)
NSC-623442

>  <Target> (627)
TNF-alpha

>  <Form> (627)
free base

>  <CAS> (627)
481-49-2

>  <URL> (627)
http://selleckchem.com/products/cepharanthine.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/04122410062D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (628)
1372

>  <Formula> (628)
C26H30ClN3O6

>  <MolWeight> (628)
515.9859

>  <Cat> (628)
S4181

>  <Name> (628)
Nicardipine HCl

>  <Synonyms> (628)
RS-69216,YC-93

>  <Target> (628)
ADC Cytotoxin,Calcium Channel

>  <Form> (628)
Hydrochloride

>  <CAS> (628)
54527-84-3

>  <URL> (628)
http://selleckchem.com/products/nicardipine-hcl.html

$$$$
b-AP15.cdx
csChFnd80/04122410062D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1378

>  <Formula> (629)
C22H17N3O6

>  <MolWeight> (629)
419.38688

>  <Cat> (629)
S4920

>  <Name> (629)
b-AP15

>  <Synonyms> (629)
NSC687852

>  <Target> (629)
DUB

>  <Form> (629)
free base

>  <CAS> (629)
1009817-63-3

>  <URL> (629)
http://selleckchem.com/products/b-ap15.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/04122410062D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    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
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    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  0  0  0  0
  9 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
 13 15  1  0  0  0  0
  2 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
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (630)
1384

>  <Formula> (630)
C16H26ClNO4

>  <MolWeight> (630)
331.83494

>  <Cat> (630)
S4100

>  <Name> (630)
Esmolol HCl

>  <Synonyms> (630)
ASL8052

>  <Target> (630)
Adrenergic Receptor

>  <Form> (630)
Hydrochloride

>  <CAS> (630)
81161-17-3

>  <URL> (630)
http://selleckchem.com/products/esmolol-hcl.html

$$$$
Halcinonide.cdx
csChFnd80/04122410062D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    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  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  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
M  END
>  <Mol_ID> (631)
1387

>  <Formula> (631)
C24H32ClFO5

>  <MolWeight> (631)
454.9592832

>  <Cat> (631)
S4098

>  <Name> (631)
Halcinonide

>  <Synonyms> (631)
SQ-18566

>  <Target> (631)
Immunology & Inflammation related

>  <Form> (631)
free base

>  <CAS> (631)
3093-35-4

>  <URL> (631)
http://selleckchem.com/products/halcinonide.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/04122410062D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  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  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 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
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (632)
1391

>  <Formula> (632)
C27H32Cl2F2N2O3

>  <MolWeight> (632)
541.4573864

>  <Cat> (632)
S4084

>  <Name> (632)
Lomerizine 2HCl

>  <Synonyms> (632)
KB-2796

>  <Target> (632)
Calcium Channel

>  <Form> (632)
Dihydrochloride

>  <CAS> (632)
101477-54-7

>  <URL> (632)
http://selleckchem.com/products/lomerizine-hcl.html

$$$$
MDBN.cdx
csChFnd80/04122410062D

 14 15  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
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1393

>  <Formula> (633)
C9H7NO4

>  <MolWeight> (633)
193.15618

>  <Cat> (633)
S4921

>  <Name> (633)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (633)
MDBN

>  <Target> (633)
p97,Src,Syk,Tyrosinase

>  <Form> (633)
free base

>  <CAS> (633)
1485-00-3

>  <URL> (633)
http://selleckchem.com/products/mdbn.html

$$$$
Benzbromarone .cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1398

>  <Formula> (634)
C17H12Br2O3

>  <MolWeight> (634)
424.08338

>  <Cat> (634)
S4221

>  <Name> (634)
Benzbromarone

>  <Synonyms> (634)
Desuric

>  <Target> (634)
P450 (e.g. CYP17)

>  <Form> (634)
free base

>  <CAS> (634)
3562-84-3

>  <URL> (634)
http://selleckchem.com/products/benzbromarone.html

$$$$
Bezafibrate .cdx
csChFnd80/04122410062D

 25 26  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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (635)
1403

>  <Formula> (635)
C19H20ClNO4

>  <MolWeight> (635)
361.8194

>  <Cat> (635)
S4159

>  <Name> (635)
Bezafibrate

>  <Synonyms> (635)
BM 15075

>  <Target> (635)
PPAR

>  <Form> (635)
free base

>  <CAS> (635)
41859-67-0

>  <URL> (635)
http://selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/04122410062D

 14 14  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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (636)
1406

>  <Formula> (636)
C10H11ClO3

>  <MolWeight> (636)
214.64554

>  <Cat> (636)
S4207

>  <Name> (636)
Clofibric Acid

>  <Synonyms> (636)
Chlorofibrinic acid

>  <Target> (636)
PPAR

>  <Form> (636)
free base

>  <CAS> (636)
882-09-7

>  <URL> (636)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/04122410062D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  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
M  END
>  <Mol_ID> (637)
1407

>  <Formula> (637)
C2H8ClNS

>  <MolWeight> (637)
113.60962

>  <Cat> (637)
S4206

>  <Name> (637)
Cysteamine HCl

>  <Synonyms> (637)
Mercaptamine

>  <Target> (637)
Antioxidant

>  <Form> (637)
Hydrochloride

>  <CAS> (637)
156-57-0

>  <URL> (637)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
fidaxomicin.cdx
csChFnd80/04122410062D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   14.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   16.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613   13.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660   18.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329   18.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453   18.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8329   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6885   15.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165   18.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7364    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9489    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1613    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    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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 10  5  2  0  0  0  0
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 22 24  1  1  0  0  0
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 29 38  1  6  0  0  0
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 50 51  1  0  0  0  0
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 53 60  1  1  0  0  0
 50 21  1  6  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (638)
1410

>  <Formula> (638)
C52H74Cl2O18

>  <MolWeight> (638)
1058.03916

>  <Cat> (638)
S4227

>  <Name> (638)
Fidaxomicin

>  <Synonyms> (638)
OPT-80, PAR-101,Dificid

>  <Target> (638)
DNA/RNA Synthesis

>  <Form> (638)
free base

>  <CAS> (638)
873857-62-6

>  <URL> (638)
http://selleckchem.com/products/fidaxomicin.html

$$$$
mevastatin.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  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
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1414

>  <Formula> (639)
C23H34O5

>  <MolWeight> (639)
390.51306

>  <Cat> (639)
S4223

>  <Name> (639)
Mevastatin

>  <Synonyms> (639)
ML-236B,Compactin

>  <Target> (639)
HMG-CoA Reductase

>  <Form> (639)
free base

>  <CAS> (639)
73573-88-3

>  <URL> (639)
http://selleckchem.com/products/mevastatin.html

$$$$
Oxaprozin.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  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
  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
  6 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  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1418

>  <Formula> (640)
C18H15NO3

>  <MolWeight> (640)
293.3166

>  <Cat> (640)
S4230

>  <Name> (640)
Oxaprozin

>  <Synonyms> (640)
WY-21743,nsc 310839

>  <Target> (640)
COX

>  <Form> (640)
free base

>  <CAS> (640)
21256-18-8

>  <URL> (640)
http://selleckchem.com/products/oxaprozin.html

$$$$
Bromfenac sodium.cdx
csChFnd80/04122410062D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 11  2  0  0  0  0
  3  6  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
 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
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (641)
1426

>  <Formula> (641)
C15H11BrNNaO3

>  <MolWeight> (641)
356.14651

>  <Cat> (641)
S4248

>  <Name> (641)
Bromfenac Sodium

>  <Synonyms> (641)
AHR 10282R,Bromsite,Bromday,Prolensa,Xibrom

>  <Target> (641)
COX

>  <Form> (641)
Sodium Salt

>  <CAS> (641)
91714-93-1

>  <URL> (641)
http://selleckchem.com/products/bromfenac-sodium.html

$$$$
S4246.cdx
csChFnd80/04122410062D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (642)
1428

>  <Formula> (642)
C9H12ClNR

>  <MolWeight> (642)
169.65128

>  <Cat> (642)
S4246

>  <Name> (642)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (642)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (642)
MAO

>  <Form> (642)
Hydrochloride

>  <CAS> (642)
1986-47-6

>  <URL> (642)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1433

>  <Formula> (643)
C21H27Cl2N3

>  <MolWeight> (643)
392.36518

>  <Cat> (643)
S1245

>  <Name> (643)
Latrepirdine 2HCl

>  <Synonyms> (643)
N/A

>  <Target> (643)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (643)
Dihydrochloride

>  <CAS> (643)
97657-92-6

>  <URL> (643)
http://selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    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
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1435

>  <Formula> (644)
C15H10O5

>  <MolWeight> (644)
270.2369

>  <Cat> (644)
S2259

>  <Name> (644)
Aloe-emodin

>  <Synonyms> (644)
NSC 38628, Rhabarberone

>  <Target> (644)
IFN

>  <Form> (644)
free base

>  <CAS> (644)
481-72-1

>  <URL> (644)
http://selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    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
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    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
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1436

>  <Formula> (645)
C21H20O9

>  <MolWeight> (645)
416.3781

>  <Cat> (645)
S2289

>  <Name> (645)
Daidzin

>  <Synonyms> (645)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (645)
Dehydrogenase

>  <Form> (645)
Free Base

>  <CAS> (645)
552-66-9

>  <URL> (645)
http://selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    1.2082    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> (646)
1439

>  <Formula> (646)
C19H9Cl2F2N3OS

>  <MolWeight> (646)
436.2620664

>  <Cat> (646)
S1458

>  <Name> (646)
Neflamapimod (VX-745)

>  <Synonyms> (646)
N/A

>  <Target> (646)
p38 MAPK

>  <Form> (646)
free base

>  <CAS> (646)
209410-46-8

>  <URL> (646)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (647)
1440

>  <Formula> (647)
C13H16N6O4

>  <MolWeight> (647)
320.30394

>  <Cat> (647)
S1117

>  <Name> (647)
Triciribine (NSC 154020)

>  <Synonyms> (647)
VD-0002, vqd-002, API-2, TCN

>  <Target> (647)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (647)
free base

>  <CAS> (647)
35943-35-2

>  <URL> (647)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/04122410062D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   22.2425    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 17  2  0  0  0  0
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 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1441

>  <Formula> (648)
C23H32Cl3N3O

>  <MolWeight> (648)
472.87868

>  <Cat> (648)
S4255

>  <Name> (648)
Quinacrine 2HCl

>  <Synonyms> (648)
Quinacrine dihydrochloride

>  <Target> (648)
Phospholipase (e.g. PLA)

>  <Form> (648)
Dihydrochloride

>  <CAS> (648)
69-05-6

>  <URL> (648)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04122410062D

 12 12  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
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (649)
1442

>  <Formula> (649)
C8H7NO2S

>  <MolWeight> (649)
181.21168

>  <Cat> (649)
S2930

>  <Name> (649)
Pifithrin-¦Ì

>  <Synonyms> (649)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (649)
Autophagy,HSP (HSP90),p53

>  <Form> (649)
free base

>  <CAS> (649)
64984-31-2

>  <URL> (649)
http://selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    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
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   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
    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
    7.2662    4.8951    0.0000 C   0  0  1  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
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    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
  2  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
  5 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
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (650)
1444

>  <Formula> (650)
C15H13FO2

>  <MolWeight> (650)
244.2609232

>  <Cat> (650)
S1679

>  <Name> (650)
Flurbiprofen

>  <Synonyms> (650)
N/A

>  <Target> (650)
Immunology & Inflammation related

>  <Form> (650)
free base

>  <CAS> (650)
5104-49-4

>  <URL> (650)
http://selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Nisoldipine.cdx
csChFnd80/04122410062D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354    3.2273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4354    4.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    6.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    5.5102    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  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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 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
 16 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1450

>  <Formula> (651)
C20H24N2O6

>  <MolWeight> (651)
388.41436

>  <Cat> (651)
S1748

>  <Name> (651)
Nisoldipine

>  <Synonyms> (651)
BAY K 5552

>  <Target> (651)
Calcium Channel

>  <Form> (651)
free base

>  <CAS> (651)
63675-72-9

>  <URL> (651)
http://selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/04122410062D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (652)
1453

>  <Formula> (652)
C43H58N4O12

>  <MolWeight> (652)
822.94022

>  <Cat> (652)
S1764

>  <Name> (652)
Rifampin (NSC-113926)

>  <Synonyms> (652)
Rimactane, Rifampicin,NSC-113926

>  <Target> (652)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (652)
free base

>  <CAS> (652)
13292-46-1

>  <URL> (652)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04122410062D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (653)
1454

>  <Formula> (653)
C47H64N4O12

>  <MolWeight> (653)
877.03066

>  <Cat> (653)
S1760

>  <Name> (653)
Rifapentine

>  <Synonyms> (653)
MDL473

>  <Target> (653)
DNA/RNA Synthesis

>  <Form> (653)
free base

>  <CAS> (653)
61379-65-5

>  <URL> (653)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/04122410062D

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    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    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  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  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
 17 18  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
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (654)
1455

>  <Formula> (654)
C24H32O4S

>  <MolWeight> (654)
416.57348

>  <Cat> (654)
S4054

>  <Name> (654)
Spironolactone

>  <Synonyms> (654)
N/A

>  <Target> (654)
Androgen Receptor

>  <Form> (654)
free base

>  <CAS> (654)
52-01-7

>  <URL> (654)
http://selleckchem.com/products/spironolactone.html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04122410062D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (655)
1463

>  <Formula> (655)
C22H29FN3O9P

>  <MolWeight> (655)
529.4525242

>  <Cat> (655)
S2794

>  <Name> (655)
Sofosbuvir (GS-7977)

>  <Synonyms> (655)
PSI-7977

>  <Target> (655)
DNA/RNA Synthesis,HCV Protease

>  <Form> (655)
free base

>  <CAS> (655)
1190307-88-0

>  <URL> (655)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/04122410062D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.2000    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (656)
1464

>  <Formula> (656)
C20H22NNaO4

>  <MolWeight> (656)
363.38275

>  <Cat> (656)
S4263

>  <Name> (656)
Efaproxiral Sodium

>  <Synonyms> (656)
RSR13 Sodium

>  <Target> (656)
ROS

>  <Form> (656)
Sodium salt

>  <CAS> (656)
170787-99-2

>  <URL> (656)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/04122410062D

 20 21  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
    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
    1.2124    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
    2.4249    4.9000    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
    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 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    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   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
 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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1466

>  <Formula> (657)
C14H10F3NO2

>  <MolWeight> (657)
281.2299096

>  <Cat> (657)
S4268

>  <Name> (657)
Flufenamic acid

>  <Synonyms> (657)
N/A

>  <Target> (657)
Immunology & Inflammation related

>  <Form> (657)
free base

>  <CAS> (657)
530-78-9

>  <URL> (657)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04122410062D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7782    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2329    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4411    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    9.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    8.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4765    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6847    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8929    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1054    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    3.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5260    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7343    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9425    1.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3674    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1549    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5260    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (658)
1471

>  <Formula> (658)
C36H53N7O6

>  <MolWeight> (658)
679.84932

>  <Cat> (658)
S1538

>  <Name> (658)
Telaprevir (VX-950)

>  <Synonyms> (658)
LY-570310, MP-424,VX-950

>  <Target> (658)
COVID-19,HCV Protease

>  <Form> (658)
free base

>  <CAS> (658)
402957-28-2

>  <URL> (658)
http://selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04122410062D

 74 76  0  0  0  0  0  0  0  0999 V2000
    0.0000   13.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622   13.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7593   10.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6811    7.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 71 72  1  0  0  0  0
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M  END
>  <Mol_ID> (659)
1473

>  <Formula> (659)
C46H58Cl2N4O18

>  <MolWeight> (659)
1025.87472

>  <Cat> (659)
S4163

>  <Name> (659)
Doxycycline Hyclate (WC2031)

>  <Synonyms> (659)
Doxycycline hydrochloride hemiethanolate hemihydrate

>  <Target> (659)
Antineoplastic and Immunosuppressive Antibiotics,MMP

>  <Form> (659)
hyclate

>  <CAS> (659)
24390-14-5

>  <URL> (659)
http://selleckchem.com/products/doxycycline-hyclate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/04122410062D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
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 30 32  1  0  0  0  0
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 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (660)
1475

>  <Formula> (660)
C53H66N4O20

>  <MolWeight> (660)
1079.10594

>  <Cat> (660)
S4269

>  <Name> (660)
Vinorelbine ditartrate (KW-2307)

>  <Synonyms> (660)
Nor-5'-anhydrovinblastine ditartrate,KW-2307

>  <Target> (660)
Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (660)
ditartrate

>  <CAS> (660)
125317-39-7

>  <URL> (660)
http://selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04122410062D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    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
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    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
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  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
 10 11  1  0  0  0  0
 10 12  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
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
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 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (661)
1476

>  <Formula> (661)
C25H35ClN4O2S

>  <MolWeight> (661)
491.089

>  <Cat> (661)
S4900

>  <Name> (661)
Tenovin-6

>  <Synonyms> (661)
N/A

>  <Target> (661)
Dehydrogenase,p53,Sirtuin

>  <Form> (661)
free base

>  <CAS> (661)
1011557-82-6

>  <URL> (661)
http://selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04122410062D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1479

>  <Formula> (662)
C46H58N4O14S

>  <MolWeight> (662)
923.03612

>  <Cat> (662)
S1241

>  <Name> (662)
Vincristine (NSC-67574) sulfate

>  <Synonyms> (662)
Leurocristine, Oncovin, NSC-67574, 22-Oxovincaleukoblastine

>  <Target> (662)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (662)
free base

>  <CAS> (662)
2068-78-2

>  <URL> (662)
http://selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/04122410062D

 18 17  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    0.7000    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
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   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
   14.9514    1.9250    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (663)
1482

>  <Formula> (663)
C12H17Cl2NO3

>  <MolWeight> (663)
294.17428

>  <Cat> (663)
S4280

>  <Name> (663)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (663)
Centrophenoxine

>  <Target> (663)
Transferase

>  <Form> (663)
Hydrochloride

>  <CAS> (663)
3685-84-5

>  <URL> (663)
http://selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04122410062D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  1  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   11.2000    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
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  1  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
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    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    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   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
    7.2746    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
    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  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  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  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
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (664)
1484

>  <Formula> (664)
C33H49N3O7S2

>  <MolWeight> (664)
663.88806

>  <Cat> (664)
S4282

>  <Name> (664)
Nelfinavir (AG 1343) Mesylate

>  <Synonyms> (664)
Viracept, AG1343

>  <Target> (664)
COVID-19,HIV Protease

>  <Form> (664)
Mesylate

>  <CAS> (664)
159989-65-8

>  <URL> (664)
http://selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroambucil.cdx
csChFnd80/04122410062D

 19 19  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
    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
    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
    8.4871    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 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
    3.6373    2.8000    0.0000 N   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    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
    2.4249    6.3000    0.0000 Cl  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 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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1490

>  <Formula> (665)
C14H19Cl2NO2

>  <MolWeight> (665)
304.21216

>  <Cat> (665)
S4288

>  <Name> (665)
Chloroambucil

>  <Synonyms> (665)
Chlorambucil,CB-1348,WR-139013

>  <Target> (665)
DNA/RNA Synthesis

>  <Form> (665)
free base

>  <CAS> (665)
305-03-3

>  <URL> (665)
http://selleckchem.com/products/chloroambucil.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04122410062D

 18 17  0  0  0  0  0  0  0  0999 V2000
    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 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
    3.6373    4.2000    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
    0.0000    4.9000    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 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
   10.9119    2.8000    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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (666)
1497

>  <Formula> (666)
C13H22ClN3O

>  <MolWeight> (666)
271.78628

>  <Cat> (666)
S4294

>  <Name> (666)
Procainamide HCl

>  <Synonyms> (666)
N/A

>  <Target> (666)
DNA Methyltransferase,Sodium Channel

>  <Form> (666)
Hydrochloride

>  <CAS> (666)
614-39-1

>  <URL> (666)
http://selleckchem.com/products/procainamide-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    2.1000    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
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    1.2124    2.8000    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
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  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
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (667)
1499

>  <Formula> (667)
C14H10Cl2NNaO2

>  <MolWeight> (667)
318.13047

>  <Cat> (667)
S4295

>  <Name> (667)
Meclofenamate Sodium

>  <Synonyms> (667)
CI 583

>  <Target> (667)
COX,FTO

>  <Form> (667)
Sodium Salt

>  <CAS> (667)
6385-02-0

>  <URL> (667)
http://selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/04122410062D

 28 29  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  5  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  6  1  0  0  0  0
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 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (668)
1500

>  <Formula> (668)
C17H17ClF6N2O

>  <MolWeight> (668)
414.7730992

>  <Cat> (668)
S4420

>  <Name> (668)
Mefloquine HCl

>  <Synonyms> (668)
Mefloquin hydrochloride

>  <Target> (668)
Anti-infection

>  <Form> (668)
Hydrochloride

>  <CAS> (668)
51773-92-3

>  <URL> (668)
http://selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (669)
1501

>  <Formula> (669)
C64H110N6O16

>  <MolWeight> (669)
1219.5888

>  <Cat> (669)
S2199

>  <Name> (669)
Aliskiren Hemifumarate

>  <Synonyms> (669)
CGP 60536 hemifumarate, CGP60536B hemifumarate, SPP 100 hemifumarate

>  <Target> (669)
RAAS

>  <Form> (669)
fumarate salt

>  <CAS> (669)
173334-58-2

>  <URL> (669)
http://selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Daptomycin.cdx
csChFnd80/04122410062D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (670)
1504

>  <Formula> (670)
C72H101N17O26

>  <MolWeight> (670)
1620.67064

>  <Cat> (670)
S1373

>  <Name> (670)
Daptomycin (LY146032)

>  <Synonyms> (670)
Cubicin,LY146032

>  <Target> (670)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial,DNA/RNA Synthesis

>  <Form> (670)
free base

>  <CAS> (670)
103060-53-3

>  <URL> (670)
http://selleckchem.com/products/Daptomycin.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04122410062D

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  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 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 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
 27 55  1  1  0  0  0
 36 56  1  1  0  0  0
 56 41  1  0  0  0  0
 56 57  2  0  0  0  0
 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (671)
1508

>  <Formula> (671)
C44H69NO12

>  <MolWeight> (671)
804.01816

>  <Cat> (671)
S5003

>  <Name> (671)
Tacrolimus (FK506)

>  <Synonyms> (671)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (671)
Autophagy,FKBP,phosphatase

>  <Form> (671)
free base

>  <CAS> (671)
104987-11-3

>  <URL> (671)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/04122410062D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4706    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4706    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6831    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8955    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8955    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6706    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1835    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.3960    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4581    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0248    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2415    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9160    7.7341    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 13  1  1  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  0  0  0  0
  2 21  1  0  0  0  0
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 31 20  1  0  0  0  0
 29 32  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 37 53  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 55 59  2  0  0  0  0
 53 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
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 63 64  2  0  0  0  0
 64 53  1  0  0  0  0
 62 65  1  0  0  0  0
 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (672)
1509

>  <Formula> (672)
C44H54CaF2N6O12S2

>  <MolWeight> (672)
1001.1373664

>  <Cat> (672)
S2169

>  <Name> (672)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (672)
ZD4522 calcium

>  <Target> (672)
COVID-19,HMG-CoA Reductase

>  <Form> (672)
Calcium salt

>  <CAS> (672)
147098-20-2

>  <URL> (672)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/04122410062D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9425    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9471    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 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 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  1  0  0  0
 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
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 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (673)
1511

>  <Formula> (673)
C56H87NO16

>  <MolWeight> (673)
1030.28708

>  <Cat> (673)
S1044

>  <Name> (673)
Temsirolimus (CCI-779)

>  <Synonyms> (673)
NSC 683864,CCI-779

>  <Target> (673)
Apoptosis related,Autophagy,mTOR

>  <Form> (673)
free base

>  <CAS> (673)
162635-04-3

>  <URL> (673)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/04122410062D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4992    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
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (674)
1512

>  <Formula> (674)
C26H44O9

>  <MolWeight> (674)
500.62216

>  <Cat> (674)
S4297

>  <Name> (674)
Mupirocin

>  <Synonyms> (674)
BRL-4910A,Pseudomonic acid

>  <Target> (674)
DNA/RNA Synthesis

>  <Form> (674)
free base

>  <CAS> (674)
12650-69-0

>  <URL> (674)
http://selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/04122410062D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    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  1  1  0  0  0  0
  2  6  1  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 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
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (675)
1516

>  <Formula> (675)
C25H31N7O6

>  <MolWeight> (675)
525.55694

>  <Cat> (675)
S2018

>  <Name> (675)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (675)
N/A

>  <Target> (675)
Aurora Kinase,FLT3,VEGFR

>  <Form> (675)
free base

>  <CAS> (675)
1291074-87-7

>  <URL> (675)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
Ketorolac.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    3.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.1685    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2244    5.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116    7.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 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  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (676)
1520

>  <Formula> (676)
C15H13NO3

>  <MolWeight> (676)
255.26862

>  <Cat> (676)
S1646

>  <Name> (676)
Ketorolac

>  <Synonyms> (676)
N/A

>  <Target> (676)
COX

>  <Form> (676)
free base

>  <CAS> (676)
74103-06-3

>  <URL> (676)
http://selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
PF-2341066.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3054    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    8.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.8833    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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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  9 30  1  1  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (677)
1523

>  <Formula> (677)
C21H22Cl2FN5O

>  <MolWeight> (677)
450.3366832

>  <Cat> (677)
S1068

>  <Name> (677)
Crizotinib (PF-02341066)

>  <Synonyms> (677)
PF-02341066

>  <Target> (677)
ALK,Autophagy,c-Met,ROS1

>  <Form> (677)
free base

>  <CAS> (677)
877399-52-5

>  <URL> (677)
http://selleckchem.com/products/PF-2341066.html

$$$$
S4002.cdx
csChFnd80/04122410062D

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    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3281    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    6.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5722    1.8983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9673    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    3.2934    0.0000 O   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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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 14  1  0  0  0  0
 18 22  2  0  0  0  0
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 24 19  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
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (678)
1526

>  <Formula> (678)
C16H20F6N5O6P

>  <MolWeight> (678)
523.3240802

>  <Cat> (678)
S4002

>  <Name> (678)
Sitagliptin phosphate monohydrate

>  <Synonyms> (678)
MK-0431

>  <Target> (678)
DPP

>  <Form> (678)
phosphate &monohydrate

>  <CAS> (678)
654671-77-9

>  <URL> (678)
https://www.selleckchem.com/products/sitagliptin-phosphate-monohydrate.html

$$$$
S3027.cdx
csChFnd80/04122410062D

 39 40  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 C   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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4249    9.1000    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
    3.6373    7.0000    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 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 Ca  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
    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  3  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
    0.0000    4.9000    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
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    2.4249    2.1000    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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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    3.1570    0.0000 O   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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  6  1  1  0  0  0  0
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  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
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 13  8  1  0  0  0  0
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 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
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
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 22 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
 29 31  1  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 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (679)
1527

>  <Formula> (679)
C30H30CaO8

>  <MolWeight> (679)
558.6324

>  <Cat> (679)
S3027

>  <Name> (679)
Fenoprofen calcium hydrate

>  <Synonyms> (679)
Fenoprofen calcium salt dihydrate,Feprona dihydrate,Progesic dihydrate

>  <Target> (679)
Immunology & Inflammation related

>  <Form> (679)
Calcium dihydrate salt

>  <CAS> (679)
71720-56-4, 53746-45-5

>  <URL> (679)
http://selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04122410062D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 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> (680)
1532

>  <Formula> (680)
C21H28Cl2N6O2

>  <MolWeight> (680)
467.39202

>  <Cat> (680)
S1096

>  <Name> (680)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (680)
N/A

>  <Target> (680)
HDAC

>  <Form> (680)
Dihydrochloride

>  <CAS> (680)
875320-31-3

>  <URL> (680)
http://selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04122410062D

 11 11  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
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  6  1  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
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (681)
1534

>  <Formula> (681)
C5H6N4OS

>  <MolWeight> (681)
170.19234

>  <Cat> (681)
S4504

>  <Name> (681)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (681)
N/A

>  <Target> (681)
DNA/RNA Synthesis

>  <Form> (681)
free base

>  <CAS> (681)
6112-76-1

>  <URL> (681)
http://selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  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 N   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
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   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
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    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
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
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 23 24  2  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (682)
1536

>  <Formula> (682)
C21H20ClNO5

>  <MolWeight> (682)
401.8402

>  <Cat> (682)
S1230

>  <Name> (682)
Flavopiridol (L86-8275)

>  <Synonyms> (682)
NSC 649890 HCl, HMR-1275, Alvocidib

>  <Target> (682)
Autophagy,CDK,HIV

>  <Form> (682)
Free Base

>  <CAS> (682)
146426-40-6

>  <URL> (682)
http://selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04122410062D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 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 10  1  0  0  0  0
  1 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
  7 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
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (683)
1537

>  <Formula> (683)
C32H37NO8

>  <MolWeight> (683)
563.63808

>  <Cat> (683)
S1238

>  <Name> (683)
Tamoxifen (ICI 46474)

>  <Synonyms> (683)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (683)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (683)
Free Base

>  <CAS> (683)
10540-29-1

>  <URL> (683)
http://selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/04122410062D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (684)
1538

>  <Formula> (684)
C46H60N4O13S

>  <MolWeight> (684)
909.0526

>  <Cat> (684)
S4505

>  <Name> (684)
Vinblastine (NSC-49842) sulfate

>  <Synonyms> (684)
Vincaleukoblastine sulfate salt, 29060-LE, Exal, Velban, Velbe

>  <Target> (684)
AChR,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,Microtubule Associated

>  <Form> (684)
sulfate

>  <CAS> (684)
143-67-9

>  <URL> (684)
http://selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/04122410062D

 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> (685)
1539

>  <Formula> (685)
C4H6N4O3S2

>  <MolWeight> (685)
222.24544

>  <Cat> (685)
S4506

>  <Name> (685)
Acetazolamide

>  <Synonyms> (685)
Diamox

>  <Target> (685)
Carbonic Anhydrase

>  <Form> (685)
free base

>  <CAS> (685)
59-66-5

>  <URL> (685)
http://selleckchem.com/products/acetazolamide.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/04122410062D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    1.2124    4.9000    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   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
    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 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
  5  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 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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (686)
1544

>  <Formula> (686)
C12H11N5

>  <MolWeight> (686)
225.24924

>  <Cat> (686)
S4511

>  <Name> (686)
6-Benzylaminopurine

>  <Synonyms> (686)
N/A

>  <Target> (686)
ROS

>  <Form> (686)
free base

>  <CAS> (686)
1214-39-7

>  <URL> (686)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (687)
1546

>  <Formula> (687)
C17H15ClO4

>  <MolWeight> (687)
318.7516

>  <Cat> (687)
S4527

>  <Name> (687)
Fenofibric acid

>  <Synonyms> (687)
NSC 281318, Trilipix, FNF acid

>  <Target> (687)
PPAR

>  <Form> (687)
free base

>  <CAS> (687)
42017-89-0

>  <URL> (687)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    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
    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
    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
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    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
    6.3000    2.4249    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
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   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
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (688)
1547

>  <Formula> (688)
C16H14O3

>  <MolWeight> (688)
254.28056

>  <Cat> (688)
S4526

>  <Name> (688)
Fenbufen

>  <Synonyms> (688)
Lederfen, CL-82204

>  <Target> (688)
COX

>  <Form> (688)
free base

>  <CAS> (688)
36330-85-5

>  <URL> (688)
http://selleckchem.com/products/fenbufen.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/04122410062D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    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  2  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
  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  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (689)
1556

>  <Formula> (689)
C11H13N3O

>  <MolWeight> (689)
203.24042

>  <Cat> (689)
S4509

>  <Name> (689)
4-Aminoantipyrine

>  <Synonyms> (689)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A,  Minoazophene, Aminoazophene,  Aminoantipyrin

>  <Target> (689)
COX

>  <Form> (689)
free base

>  <CAS> (689)
83-07-8

>  <URL> (689)
http://selleckchem.com/products/4-aminoantipyrine.html

$$$$
Aceglutamide.cdx
csChFnd80/04122410062D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (690)
1562

>  <Formula> (690)
C7H12N2O4

>  <MolWeight> (690)
188.18118

>  <Cat> (690)
S4512

>  <Name> (690)
Aceglutamide

>  <Synonyms> (690)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (690)
Others

>  <Form> (690)
free base

>  <CAS> (690)
2490-97-3

>  <URL> (690)
http://selleckchem.com/products/aceglutamide.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/04122410062D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (691)
1565

>  <Formula> (691)
CH7ClN4

>  <MolWeight> (691)
110.54608

>  <Cat> (691)
S4548

>  <Name> (691)
Aminoguanidine hydrochloride

>  <Synonyms> (691)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (691)
NOS

>  <Form> (691)
hydrochloride

>  <CAS> (691)
1937-19-5

>  <URL> (691)
http://selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    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
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (692)
1567

>  <Formula> (692)
C14H8O4

>  <MolWeight> (692)
240.21092

>  <Cat> (692)
S4561

>  <Name> (692)
Danthron

>  <Synonyms> (692)
chrysazin, Antrapurol

>  <Target> (692)
AMPK

>  <Form> (692)
free base

>  <CAS> (692)
117-10-2

>  <URL> (692)
http://selleckchem.com/products/danthron.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/04122410062D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    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  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  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
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (693)
1569

>  <Formula> (693)
C14H24Cl2N2O3

>  <MolWeight> (693)
339.25796

>  <Cat> (693)
S4543

>  <Name> (693)
Trimetazidine dihydrochloride

>  <Synonyms> (693)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (693)
FAO

>  <Form> (693)
Dihydrochloride

>  <CAS> (693)
13171-25-0

>  <URL> (693)
http://selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Salicylic acid.cdx
csChFnd80/04122410062D

 10 10  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
    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 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
    3.6373    0.0000    0.0000 O   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
    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
    0.0000    0.7000    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (694)
1571

>  <Formula> (694)
C7H6O3

>  <MolWeight> (694)
138.12074

>  <Cat> (694)
S4539

>  <Name> (694)
Salicylic acid

>  <Synonyms> (694)
2-Hydroxybenzoic acid

>  <Target> (694)
COX

>  <Form> (694)
free base

>  <CAS> (694)
69-72-7

>  <URL> (694)
http://selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04122410062D

 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> (695)
1575

>  <Formula> (695)
C12H18O2

>  <MolWeight> (695)
194.27012

>  <Cat> (695)
S4571

>  <Name> (695)
Hexylresorcinol

>  <Synonyms> (695)
4-Hexylresorcinol

>  <Target> (695)
Tyrosinase

>  <Form> (695)
free base

>  <CAS> (695)
136-77-6

>  <URL> (695)
http://selleckchem.com/products/hexylresorcinol.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/04122410062D

 12 13  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 Cl  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
    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
  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
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (696)
1579

>  <Formula> (696)
C9H6ClNO

>  <MolWeight> (696)
179.60304

>  <Cat> (696)
S4559

>  <Name> (696)
Cloxiquine

>  <Synonyms> (696)
5-Chloro-8-quinolinol, Dermofungin

>  <Target> (696)
Fungal

>  <Form> (696)
free base

>  <CAS> (696)
130-16-5

>  <URL> (696)
http://selleckchem.com/products/cloxiquine.html

$$$$
Xylitol.cdx
csChFnd80/04122410062D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   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    1.4000    0.0000 C   0  0  2  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
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    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  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
  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
M  END
>  <Mol_ID> (697)
1587

>  <Formula> (697)
C5H12O5

>  <MolWeight> (697)
152.14578

>  <Cat> (697)
S4546

>  <Name> (697)
Xylitol

>  <Synonyms> (697)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (697)
Autophagy

>  <Form> (697)
free base

>  <CAS> (697)
87-99-0

>  <URL> (697)
http://selleckchem.com/products/xylitol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04122410062D

 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> (698)
1592

>  <Formula> (698)
C9H6N2O3

>  <MolWeight> (698)
190.15554

>  <Cat> (698)
S4591

>  <Name> (698)
Nitroxoline

>  <Synonyms> (698)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol, 5-Nitro-8-hydroxyquinoline

>  <Target> (698)
Cathepsin B,Cysteine Protease

>  <Form> (698)
free base

>  <CAS> (698)
4008-48-4

>  <URL> (698)
http://selleckchem.com/products/nitroxoline.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    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  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  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
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 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> (699)
1598

>  <Formula> (699)
C13H12N2O3S

>  <MolWeight> (699)
276.31098

>  <Cat> (699)
S4576

>  <Name> (699)
Sulfabenzamide

>  <Synonyms> (699)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (699)
Bacterial

>  <Form> (699)
free base

>  <CAS> (699)
127-71-9

>  <URL> (699)
http://selleckchem.com/products/sulfabenzamide.html

$$$$

csChFnd80/04122410062D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  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
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (700)
1601

>  <Formula> (700)
C20H28Cl3N3O3

>  <MolWeight> (700)
464.81362

>  <Cat> (700)
S4589

>  <Name> (700)
Amodiaquine dihydrochloride dihydrate

>  <Synonyms> (700)
N/A

>  <Target> (700)
Histone Methyltransferase,HNMT,Transferase

>  <Form> (700)
dihydrochloride dihydrate

>  <CAS> (700)
6398-98-7

>  <URL> (700)
http://selleckchem.com/products/amodiaquine-dihydrochloride-dihydrate.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (701)
1603

>  <Formula> (701)
C8H7ClN2O2S

>  <MolWeight> (701)
230.67138

>  <Cat> (701)
S4630

>  <Name> (701)
Diazoxide

>  <Synonyms> (701)
Sch-6783, SRG-95213, Proglycem

>  <Target> (701)
ADC Cytotoxin,Potassium Channel

>  <Form> (701)
free base

>  <CAS> (701)
364-98-7

>  <URL> (701)
http://selleckchem.com/products/diazoxide.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.5391    4.9992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4993    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8486    6.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    6.0635    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4416    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    7.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    3.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    3.9910    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  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
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  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 21  1  0  0  0  0
 20 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
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (702)
1605

>  <Formula> (702)
C23H20N2O3S

>  <MolWeight> (702)
404.4815

>  <Cat> (702)
S4628

>  <Name> (702)
(+/-)-Sulfinpyrazone

>  <Synonyms> (702)
G-28315, NSC 75925

>  <Target> (702)
COX

>  <Form> (702)
free base

>  <CAS> (702)
57-96-5

>  <URL> (702)
http://selleckchem.com/products/sulfinpyrazone.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  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
  6  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
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (703)
1608

>  <Formula> (703)
C17H14BrN3O2S

>  <MolWeight> (703)
404.28096

>  <Cat> (703)
S4640

>  <Name> (703)
Lesinurad

>  <Synonyms> (703)
RDEA 594, RDEA-594, RDEA594

>  <Target> (703)
OAT

>  <Form> (703)
free base

>  <CAS> (703)
878672-00-5

>  <URL> (703)
http://selleckchem.com/products/lesinurad.html

$$$$
S4612 Dapson.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  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 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (704)
1610

>  <Formula> (704)
C12H12N2O2S

>  <MolWeight> (704)
248.30088

>  <Cat> (704)
S4612

>  <Name> (704)
Dapson

>  <Synonyms> (704)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis(4-aminophenyl) sulfone, DDS

>  <Target> (704)
Antibiotics

>  <Form> (704)
free base

>  <CAS> (704)
80-08-0

>  <URL> (704)
http://selleckchem.com/products/dapson.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (705)
1612

>  <Formula> (705)
C18H20FN3O4R

>  <MolWeight> (705)
361.3675032

>  <Cat> (705)
S4604

>  <Name> (705)
Levofloxacin hydrate

>  <Synonyms> (705)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, Cravit hydrate

>  <Target> (705)
Topoisomerase

>  <Form> (705)
hydrate

>  <CAS> (705)
138199-71-0

>  <URL> (705)
http://selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    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
    1.2124    3.5000    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
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (706)
1613

>  <Formula> (706)
C7H6O5

>  <MolWeight> (706)
170.11954

>  <Cat> (706)
S4603

>  <Name> (706)
Gallic acid

>  <Synonyms> (706)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (706)
ROS

>  <Form> (706)
free base

>  <CAS> (706)
149-91-7

>  <URL> (706)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    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 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    4.2000    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
    4.8497    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
    2.4249    0.7000    0.0000 F   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
    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
    1.2124    4.2000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   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
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (707)
1614

>  <Formula> (707)
C13H8F2O3

>  <MolWeight> (707)
250.1976264

>  <Cat> (707)
S4609

>  <Name> (707)
Diflunisal

>  <Synonyms> (707)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (707)
COX

>  <Form> (707)
free base

>  <CAS> (707)
22494-42-4

>  <URL> (707)
http://selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (708)
1617

>  <Formula> (708)
C19H18N2O4S

>  <MolWeight> (708)
370.42222

>  <Cat> (708)
S4656

>  <Name> (708)
Parecoxib

>  <Synonyms> (708)
SC-69124, Valus-P, Vorth-P

>  <Target> (708)
COX

>  <Form> (708)
free base

>  <CAS> (708)
198470-84-7

>  <URL> (708)
http://selleckchem.com/products/parecoxib.html

$$$$
Triclosan.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1628

>  <Formula> (709)
C12H7Cl3O2

>  <MolWeight> (709)
289.54178

>  <Cat> (709)
S4541

>  <Name> (709)
Triclosan

>  <Synonyms> (709)
Irgasan, Cloxifenolum

>  <Target> (709)
Bacterial

>  <Form> (709)
free base

>  <CAS> (709)
3380-34-5

>  <URL> (709)
http://selleckchem.com/products/triclosan.html

$$$$

csChFnd80/04122410062D

 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> (710)
1637

>  <Formula> (710)
C20H29N2NaO11S

>  <MolWeight> (710)
528.50583

>  <Cat> (710)
S4666

>  <Name> (710)
Sivelestat sodium tetrahydrate

>  <Synonyms> (710)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (710)
Serine Protease

>  <Form> (710)
sodium salt

>  <CAS> (710)
201677-61-4

>  <URL> (710)
http://selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   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 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
    4.8497    2.1000    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    0.0000    0.0000 N   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
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   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
    4.8497    0.7000    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
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    0.7000    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
    9.6995    7.7000    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
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1643

>  <Formula> (711)
C18H15ClN2O2S

>  <MolWeight> (711)
358.8419

>  <Cat> (711)
S4651

>  <Name> (711)
Etoricoxib

>  <Synonyms> (711)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (711)
COX

>  <Form> (711)
free base

>  <CAS> (711)
202409-33-4

>  <URL> (711)
http://selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/04122410062D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.3991    2.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613    3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    5.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9683    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0563    2.6779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.3881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3633    3.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    5.7404    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5374    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7256    4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6254    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1237    4.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8446    5.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.9777    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    5.7408    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.4244    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  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
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 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
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 21  1  0  0  0  0
A   25
?3.5H2O?
M  END
>  <Mol_ID> (712)
1644

>  <Formula> (712)
C14H9N4NaO5R

>  <MolWeight> (712)
336.23483

>  <Cat> (712)
S4648

>  <Name> (712)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (712)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (712)
Calcium Channel

>  <Form> (712)
Sodium salt hemiheptahydrate

>  <CAS> (712)
24868-20-0

>  <URL> (712)
https://www.selleckchem.com/products/dantrolene-sodium-s4648.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    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  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
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (713)
1648

>  <Formula> (713)
C15H18O3

>  <MolWeight> (713)
246.30162

>  <Cat> (713)
S4682

>  <Name> (713)
Loxoprofen

>  <Synonyms> (713)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (713)
Immunology & Inflammation related

>  <Form> (713)
free base

>  <CAS> (713)
68767-14-6

>  <URL> (713)
http://selleckchem.com/products/loxoprofen.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/04122410062D

 13 14  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    3.5000    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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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    0.0000    0.0000 O   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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  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
    0.0000    1.4000    0.0000 I   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
  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 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (714)
1651

>  <Formula> (714)
C9H5ClINO

>  <MolWeight> (714)
305.49957

>  <Cat> (714)
S4601

>  <Name> (714)
Clioquinol

>  <Synonyms> (714)
Iodochlorhydroxyquin, Chinoform

>  <Target> (714)
Fungal

>  <Form> (714)
free base

>  <CAS> (714)
130-26-7

>  <URL> (714)
http://selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
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  9  2  3  0  0  0  0
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 11  3  1  0  0  0  0
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 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
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 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1652

>  <Formula> (715)
C14H9ClF3NO2

>  <MolWeight> (715)
315.6749696

>  <Cat> (715)
S4685

>  <Name> (715)
Efavirenz

>  <Synonyms> (715)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (715)
Reverse Transcriptase

>  <Form> (715)
free base

>  <CAS> (715)
154598-52-4

>  <URL> (715)
http://selleckchem.com/products/efavirenz.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/04122410062D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1655

>  <Formula> (716)
C14H23ClN2O

>  <MolWeight> (716)
270.79822

>  <Cat> (716)
S4667

>  <Name> (716)
Lidocaine hydrochloride

>  <Synonyms> (716)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (716)
EGFR

>  <Form> (716)
hydrochloride

>  <CAS> (716)
73-78-9

>  <URL> (716)
http://selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
Atazanavir.cdx
csChFnd80/04122410062D

 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
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    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 14 17  1  0  0  0  0
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 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
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 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
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 28 48  1  1  0  0  0
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 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1660

>  <Formula> (717)
C38H52N6O7

>  <MolWeight> (717)
704.85548

>  <Cat> (717)
S4662

>  <Name> (717)
Atazanavir

>  <Synonyms> (717)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (717)
HIV Protease,P450 (e.g. CYP17),P-gp

>  <Form> (717)
free base

>  <CAS> (717)
198904-31-3

>  <URL> (717)
http://selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/04122410062D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2746    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    2.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4269    5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (718)
1661

>  <Formula> (718)
C32H43N5O4

>  <MolWeight> (718)
561.71492

>  <Cat> (718)
S2754

>  <Name> (718)
Xevinapant (AT406)

>  <Synonyms> (718)
ARRY-334543, Debio1143, SM-406

>  <Target> (718)
E3 Ligase ,IAP

>  <Form> (718)
free base

>  <CAS> (718)
1071992-99-8

>  <URL> (718)
http://selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/04122410062D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  4 11  2  0  0  0  0
  4 12  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
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  6  0  0  0
  7 19  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (719)
1662

>  <Formula> (719)
C10H12N4O5S

>  <MolWeight> (719)
300.29108

>  <Cat> (719)
S3077

>  <Name> (719)
Tazobactam

>  <Synonyms> (719)
Tazobactam acid, Tazobactamum

>  <Target> (719)
Selection Antibiotics for Transfected Cell,¦Â-lactamase

>  <Form> (719)
free base

>  <CAS> (719)
89786-04-9

>  <URL> (719)
http://selleckchem.com/products/tazobactam.html

$$$$
TH-302.cdx
csChFnd80/04122410062D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  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  2  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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1665

>  <Formula> (720)
C9H16Br2N5O4P

>  <MolWeight> (720)
449.036201

>  <Cat> (720)
S2757

>  <Name> (720)
Evofosfamide (TH-302)

>  <Synonyms> (720)
Evofosfamide

>  <Target> (720)
Others

>  <Form> (720)
free base

>  <CAS> (720)
918633-87-1

>  <URL> (720)
http://selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/04122410062D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    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    0.0000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   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
    1.2124    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1668

>  <Formula> (721)
C9H6O4

>  <MolWeight> (721)
178.14154

>  <Cat> (721)
S4711

>  <Name> (721)
Esculetin

>  <Synonyms> (721)
Cichorigenin, Aesculetin

>  <Target> (721)
Lipoxygenase

>  <Form> (721)
free base

>  <CAS> (721)
305-01-1

>  <URL> (721)
http://selleckchem.com/products/esculetin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04122410062D

  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> (722)
1672

>  <Formula> (722)
C7H7NO

>  <MolWeight> (722)
121.13658

>  <Cat> (722)
S4715

>  <Name> (722)
Benzamide

>  <Target> (722)
PARP

>  <Form> (722)
free base

>  <CAS> (722)
55-21-0

>  <URL> (722)
http://selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04122410062D

 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> (723)
1678

>  <Formula> (723)
C6H7NO2S

>  <MolWeight> (723)
157.19028

>  <Cat> (723)
S4725

>  <Name> (723)
Benzenesulfonamide

>  <Synonyms> (723)
Benzenesulphonamide, Benzosulfonamide, Phenyl sulfonamide, Benzene sulfonamide

>  <Target> (723)
Carbonic Anhydrase

>  <Form> (723)
free base

>  <CAS> (723)
98-10-2

>  <URL> (723)
http://selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1680

>  <Formula> (724)
C6H12O5

>  <MolWeight> (724)
164.15648

>  <Cat> (724)
S4701

>  <Name> (724)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (724)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (724)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (724)
free base

>  <CAS> (724)
154-17-6

>  <URL> (724)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/04122410062D

  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> (725)
1681

>  <Formula> (725)
C6H6N2O

>  <MolWeight> (725)
122.12464

>  <Cat> (725)
S4710

>  <Name> (725)
Picolinamide

>  <Synonyms> (725)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (725)
PARP

>  <Form> (725)
free base

>  <CAS> (725)
1452-77-3

>  <URL> (725)
http://selleckchem.com/products/picolinamide.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  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    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
    2.4249    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    0.0000    0.0000 O   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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   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  2  1  1  0  0  0
  1  3  1  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  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 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
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (726)
1682

>  <Formula> (726)
C15H14O6

>  <MolWeight> (726)
290.26806

>  <Cat> (726)
S4723

>  <Name> (726)
(-)Epicatechin

>  <Synonyms> (726)
L-Epicatechin, (-)-Epicatechol

>  <Target> (726)
Antioxidant

>  <Form> (726)
free base

>  <CAS> (726)
490-46-0

>  <URL> (726)
http://selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   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 N   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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 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 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (727)
1683

>  <Formula> (727)
C21H26ClN3OS

>  <MolWeight> (727)
403.96864

>  <Cat> (727)
S4731

>  <Name> (727)
Perphenazine

>  <Synonyms> (727)
Perphenazin, Trilafon, Etaperazine

>  <Target> (727)
Dopamine Receptor

>  <Form> (727)
free base

>  <CAS> (727)
58-39-9

>  <URL> (727)
http://selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    4.8497    4.9000    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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    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  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  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1685

>  <Formula> (728)
C12H16ClN

>  <MolWeight> (728)
209.71514

>  <Cat> (728)
S4732

>  <Name> (728)
MPTP hydrochloride

>  <Synonyms> (728)
N/A

>  <Target> (728)
Apoptosis related,Dopamine Receptor

>  <Form> (728)
hydrochloride

>  <CAS> (728)
23007-85-4

>  <URL> (728)
http://selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/04122410062D

 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> (729)
1686

>  <Formula> (729)
C19H20N4O

>  <MolWeight> (729)
320.3883

>  <Cat> (729)
S2741

>  <Name> (729)
Niraparib (MK-4827)

>  <Target> (729)
Apoptosis related,PARP

>  <Form> (729)
Free Base

>  <CAS> (729)
1038915-60-4

>  <URL> (729)
http://selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04122410062D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 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
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 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
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1687

>  <Formula> (730)
C36H30O16

>  <MolWeight> (730)
718.6138

>  <Cat> (730)
S4735

>  <Name> (730)
Salvianolic acid B

>  <Synonyms> (730)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (730)
Sirtuin

>  <Form> (730)
free base

>  <CAS> (730)
121521-90-2

>  <URL> (730)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/04122410062D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    1.4163    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  1  0  0  0
  1  4  1  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (731)
1692

>  <Formula> (731)
C27H39NO3

>  <MolWeight> (731)
425.60346

>  <Cat> (731)
S4747

>  <Name> (731)
Jervine

>  <Synonyms> (731)
11-Ketocyclopamine

>  <Target> (731)
Hedgehog/Smoothened

>  <Form> (731)
free base

>  <CAS> (731)
469-59-0

>  <URL> (731)
http://selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/04122410062D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4484    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2093    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2589    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  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  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (732)
1693

>  <Formula> (732)
C30H52O3

>  <MolWeight> (732)
460.73208

>  <Cat> (732)
S4746

>  <Name> (732)
(20S)-Protopanaxadiol

>  <Synonyms> (732)
20-Epiprotopanaxadiol

>  <Target> (732)
P-gp

>  <Form> (732)
free base

>  <CAS> (732)
30636-90-9

>  <URL> (732)
http://selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/04122410062D

 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> (733)
1694

>  <Formula> (733)
C14H12O4

>  <MolWeight> (733)
244.24268

>  <Cat> (733)
S4739

>  <Name> (733)
Oxyresveratrol

>  <Synonyms> (733)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (733)
Tyrosinase

>  <Form> (733)
free base

>  <CAS> (733)
29700-22-9

>  <URL> (733)
http://selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04122410062D

 14 16  0  0  0  0  0  0  0  0999 V2000
    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 O   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
    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
    4.8497    0.0000    0.0000 C   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 O   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
    0.0000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (734)
1696

>  <Formula> (734)
C11H6O3

>  <MolWeight> (734)
186.16354

>  <Cat> (734)
S4737

>  <Name> (734)
Psoralen

>  <Synonyms> (734)
Psoralene, Ficusin, Furocoumarin

>  <Target> (734)
ADC Cytotoxin,DNA/RNA Synthesis

>  <Form> (734)
free base

>  <CAS> (734)
66-97-7

>  <URL> (734)
http://selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 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  9  2  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
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (735)
1697

>  <Formula> (735)
C21H20O10

>  <MolWeight> (735)
432.3775

>  <Cat> (735)
S2301

>  <Name> (735)
Genistin (Genistoside)

>  <Synonyms> (735)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (735)
Estrogen/progestogen Receptor

>  <Form> (735)
free base

>  <CAS> (735)
529-59-9

>  <URL> (735)
http://selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    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  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (736)
1699

>  <Formula> (736)
C16H12O5

>  <MolWeight> (736)
284.26348

>  <Cat> (736)
S4743

>  <Name> (736)
Wogonin

>  <Synonyms> (736)
Vogonin

>  <Target> (736)
CDK,Transferase

>  <Form> (736)
free base

>  <CAS> (736)
632-85-9

>  <URL> (736)
http://selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04122410062D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    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  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (737)
1700

>  <Formula> (737)
C8H11N2NaO4S

>  <MolWeight> (737)
254.23871

>  <Cat> (737)
S4750

>  <Name> (737)
Sulfacetamide sodium salt hydrate

>  <Synonyms> (737)
N/A

>  <Target> (737)
Antibiotics,Autophagy,Bacterial

>  <Form> (737)
sodium salt hyd

>  <CAS> (737)
6209-17-2

>  <URL> (737)
http://selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/04122410062D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    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
  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  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 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
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1709

>  <Formula> (738)
C30H44O7

>  <MolWeight> (738)
516.66616

>  <Cat> (738)
S4753

>  <Name> (738)
Ganoderic acid A

>  <Synonyms> (738)
N/A

>  <Target> (738)
Immunology & Inflammation related

>  <Form> (738)
free base

>  <CAS> (738)
81907-62-2

>  <URL> (738)
http://selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  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  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1710

>  <Formula> (739)
C10H12N2O4

>  <MolWeight> (739)
224.21328

>  <Cat> (739)
S1398

>  <Name> (739)
Stavudine (d4T)

>  <Synonyms> (739)
BMY-27857, Sanilvudine, NSC 163661,d4T

>  <Target> (739)
Reverse Transcriptase

>  <Form> (739)
free base

>  <CAS> (739)
3056-17-5

>  <URL> (739)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/04122410062D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5854    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 10 15  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 21 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 33 29  1  0  0  0  0
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 34 36  1  0  0  0  0
  6 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
M  END
>  <Mol_ID> (740)
1711

>  <Formula> (740)
C30H31F3N8O

>  <MolWeight> (740)
576.6153496

>  <Cat> (740)
S1369

>  <Name> (740)
Bafetinib (INNO-406)

>  <Synonyms> (740)
NS-187

>  <Target> (740)
Bcr-Abl

>  <Form> (740)
free base

>  <CAS> (740)
859212-16-1

>  <URL> (740)
http://selleckchem.com/products/Bafetinib.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/04122410062D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (741)
1713

>  <Formula> (741)
C37H42Cl2N2O6

>  <MolWeight> (741)
681.64518

>  <Cat> (741)
S3609

>  <Name> (741)
Berbamine dihydrochloride

>  <Synonyms> (741)
BA, BBM

>  <Target> (741)
Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (741)
dihydrochloride

>  <CAS> (741)
6078-17-7

>  <URL> (741)
http://selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    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
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (742)
1714

>  <Formula> (742)
C18H16O8

>  <MolWeight> (742)
360.31484

>  <Cat> (742)
S3612

>  <Name> (742)
Rosmarinic acid

>  <Synonyms> (742)
Rosemary acid

>  <Target> (742)
Complement System,I¦ÊB/IKK

>  <Form> (742)
free base

>  <CAS> (742)
20283-92-5

>  <URL> (742)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (743)
1718

>  <Formula> (743)
C6H7NO2

>  <MolWeight> (743)
125.12528

>  <Cat> (743)
S3692

>  <Name> (743)
N-Ethylmaleimide (NEM)

>  <Synonyms> (743)
N/A

>  <Target> (743)
Cysteine Protease,DUB

>  <Form> (743)
free base

>  <CAS> (743)
128-53-0

>  <URL> (743)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04122410062D

 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> (744)
1720

>  <Formula> (744)
C7H11ClN2O2S

>  <MolWeight> (744)
222.69244

>  <Cat> (744)
S3697

>  <Name> (744)
Mafenide hydrochloride

>  <Synonyms> (744)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (744)
Carbonic Anhydrase

>  <Form> (744)
hydrochloride

>  <CAS> (744)
138-37-4

>  <URL> (744)
http://selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  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  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 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (745)
1721

>  <Formula> (745)
C19H22ClN

>  <MolWeight> (745)
299.83768

>  <Cat> (745)
S3698

>  <Name> (745)
Nortriptyline hydrochloride

>  <Synonyms> (745)
Desitriptyline HCl, ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (745)
Autophagy

>  <Form> (745)
hydrochloride

>  <CAS> (745)
894-71-3

>  <URL> (745)
http://selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/04122410062D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 65  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
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 40 42  1  0  0  0  0
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 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
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 60 63  1  1  0  0  0
 60 61  1  0  0  0  0
 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1727

>  <Formula> (746)
C48H78O19

>  <MolWeight> (746)
959.12152

>  <Cat> (746)
S3616

>  <Name> (746)
Asiaticoside

>  <Synonyms> (746)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (746)
ROS

>  <Form> (746)
free base

>  <CAS> (746)
16830-15-2

>  <URL> (746)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04122410062D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  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
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   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (747)
1728

>  <Formula> (747)
C30H52O4

>  <MolWeight> (747)
476.73148

>  <Cat> (747)
S3617

>  <Name> (747)
(20S)-Protopanaxatriol

>  <Synonyms> (747)
g-PPT, 20(S)-APPT

>  <Target> (747)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (747)
free base

>  <CAS> (747)
34080-08-5

>  <URL> (747)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/04122410062D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1729

>  <Formula> (748)
C5H12N2S2

>  <MolWeight> (748)
164.29218

>  <Cat> (748)
S3633

>  <Name> (748)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (748)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (748)
NF-¦ÊB

>  <Form> (748)
ammonium salt

>  <CAS> (748)
5108-96-3

>  <URL> (748)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/04122410062D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    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
    8.4870    4.9000    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    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
    9.6995    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
    6.0622    2.1000    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
    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    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
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    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
  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  2  1  0  0  0  0
  9 11  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
  5 19  1  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
 14 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 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 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 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (749)
1731

>  <Formula> (749)
C37H40N2O6

>  <MolWeight> (749)
608.7233

>  <Cat> (749)
S3611

>  <Name> (749)
(+)-Fangchinoline

>  <Synonyms> (749)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (749)
Others

>  <Form> (749)
free base

>  <CAS> (749)
436-77-1

>  <URL> (749)
http://selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/04122410062D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (750)
1732

>  <Formula> (750)
C11H10O4

>  <MolWeight> (750)
206.1947

>  <Cat> (750)
S3613

>  <Name> (750)
Scoparone

>  <Synonyms> (750)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (750)
Others

>  <Form> (750)
free base

>  <CAS> (750)
120-08-1

>  <URL> (750)
http://selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (751)
1733

>  <Formula> (751)
C15H18O2

>  <MolWeight> (751)
230.30222

>  <Cat> (751)
S3615

>  <Name> (751)
Dehydrocostus Lactone

>  <Synonyms> (751)
N/A

>  <Target> (751)
I¦ÊB/IKK

>  <Form> (751)
free base

>  <CAS> (751)
477-43-0

>  <URL> (751)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  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
M  END
>  <Mol_ID> (752)
1734

>  <Formula> (752)
C9H10O5

>  <MolWeight> (752)
198.1727

>  <Cat> (752)
S3629

>  <Name> (752)
Syringic acid

>  <Synonyms> (752)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (752)
Antioxidant

>  <Form> (752)
free base

>  <CAS> (752)
530-57-4

>  <URL> (752)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (753)
1735

>  <Formula> (753)
C9H10O4

>  <MolWeight> (753)
182.1733

>  <Cat> (753)
S3630

>  <Name> (753)
Methyl Vanillate

>  <Synonyms> (753)
N/A

>  <Target> (753)
Wnt/beta-catenin

>  <Form> (753)
free base

>  <CAS> (753)
3943-74-6

>  <URL> (753)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/04122410062D

 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> (754)
1736

>  <Formula> (754)
C10H13N5O3

>  <MolWeight> (754)
251.24192

>  <Cat> (754)
S3610

>  <Name> (754)
Cordycepin

>  <Synonyms> (754)
3'-Deoxyadenosine

>  <Target> (754)
MMP

>  <Form> (754)
free base

>  <CAS> (754)
73-03-0

>  <URL> (754)
http://selleckchem.com/products/cordycepin.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/04122410062D

 12 12  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 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (755)
1738

>  <Formula> (755)
C7H5NO4

>  <MolWeight> (755)
167.1189

>  <Cat> (755)
S3624

>  <Name> (755)
Quinolinic acid

>  <Synonyms> (755)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (755)
NMDAR

>  <Form> (755)
free base

>  <CAS> (755)
89-00-9

>  <URL> (755)
http://selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/04122410062D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (756)
1740

>  <Formula> (756)
C7H6O3

>  <MolWeight> (756)
138.12074

>  <Cat> (756)
S3626

>  <Name> (756)
Sesamol

>  <Synonyms> (756)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (756)
Antioxidant

>  <Form> (756)
free base

>  <CAS> (756)
533-31-3

>  <URL> (756)
http://selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/04122410062D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    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
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (757)
1747

>  <Formula> (757)
C9H6O3

>  <MolWeight> (757)
162.14214

>  <Cat> (757)
S3675

>  <Name> (757)
Umbelliferone

>  <Synonyms> (757)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (757)
Immunology & Inflammation related

>  <Form> (757)
free base

>  <CAS> (757)
93-35-6

>  <URL> (757)
http://selleckchem.com/products/umbelliferone.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/04122410062D

 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    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    5.6000    0.0000 O   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
    4.8497    2.1000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    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
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (758)
1750

>  <Formula> (758)
C11H8O3

>  <MolWeight> (758)
188.17942

>  <Cat> (758)
S3661

>  <Name> (758)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (758)
N/A

>  <Target> (758)
PKC

>  <Form> (758)
free base

>  <CAS> (758)
2348-82-5

>  <URL> (758)
http://selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/04122410062D

  8  7  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
    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
    4.8497    3.5000    0.0000 O   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    1.4000    0.0000 N   0  3  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
    1.2124    0.0000    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (759)
1751

>  <Formula> (759)
C3H5NO4

>  <MolWeight> (759)
119.0761

>  <Cat> (759)
S3652

>  <Name> (759)
3-Nitropropionic acid

>  <Synonyms> (759)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (759)
Dehydrogenase

>  <Form> (759)
free base

>  <CAS> (759)
504-88-1

>  <URL> (759)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    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
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (760)
1755

>  <Formula> (760)
C14H18O4

>  <MolWeight> (760)
250.29032

>  <Cat> (760)
S3665

>  <Name> (760)
Trolox

>  <Synonyms> (760)
N/A

>  <Target> (760)
Vitamin

>  <Form> (760)
free base

>  <CAS> (760)
53188-07-1

>  <URL> (760)
http://selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 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
  7 16  2  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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (761)
1756

>  <Formula> (761)
C19H22ClNO

>  <MolWeight> (761)
315.83708

>  <Cat> (761)
S3120

>  <Name> (761)
Doxepin HCl

>  <Synonyms> (761)
N/A

>  <Target> (761)
Histamine Receptor

>  <Form> (761)
hydrochloride

>  <CAS> (761)
1229-29-4

>  <URL> (761)
http://selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  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
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (762)
1757

>  <Formula> (762)
C15H18ClN3O

>  <MolWeight> (762)
291.77592

>  <Cat> (762)
S3660

>  <Name> (762)
Uniconazole (S 3307D)

>  <Synonyms> (762)
XE 1019D

>  <Target> (762)
P450 (e.g. CYP17)

>  <Form> (762)
free base

>  <CAS> (762)
83657-22-1

>  <URL> (762)
http://selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/04122410062D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    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  1  0  0  0  0
  1  4  2  0  0  0  0
  2  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (763)
1758

>  <Formula> (763)
C11H14ClN

>  <MolWeight> (763)
195.68856

>  <Cat> (763)
S3690

>  <Name> (763)
Pargyline hydrochloride

>  <Synonyms> (763)
Pargylamine hydrochloride

>  <Target> (763)
MAO

>  <Form> (763)
hydrochloride

>  <CAS> (763)
306-07-0

>  <URL> (763)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    2.4249    0.0000    0.0000 N   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
    4.8497    0.0000    0.0000 N   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
  3  6  2  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
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (764)
1760

>  <Formula> (764)
C4H6N4O

>  <MolWeight> (764)
126.11664

>  <Cat> (764)
S3688

>  <Name> (764)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (764)
DAHP

>  <Target> (764)
GTPCH

>  <Form> (764)
free base

>  <CAS> (764)
56-06-4

>  <URL> (764)
http://selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/04122410062D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    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 28  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 29  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (765)
1762

>  <Formula> (765)
C25H32O2

>  <MolWeight> (765)
364.52038

>  <Cat> (765)
S3671

>  <Name> (765)
Quinestrol

>  <Synonyms> (765)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (765)
Estrogen/progestogen Receptor

>  <Form> (765)
free base

>  <CAS> (765)
152-43-2

>  <URL> (765)
http://selleckchem.com/products/quinestrol.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04122410062D

 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
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    5.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    5.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    7.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    3.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    1.2124    2.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   13.0983    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
  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
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  5 17  1  6  0  0  0
  3 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
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 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 35  1  0  0  0  0
 36 11  1  6  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 48 43  1  0  0  0  0
 44 17  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
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 52 47  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1765

>  <Formula> (766)
C38H50N6O9S

>  <MolWeight> (766)
766.9034

>  <Cat> (766)
S3728

>  <Name> (766)
Grazoprevir

>  <Synonyms> (766)
MK5172

>  <Target> (766)
HCV Protease

>  <Form> (766)
free base

>  <CAS> (766)
1350514-68-9

>  <URL> (766)
http://selleckchem.com/products/grazoprevir.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/04122410062D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (767)
1767

>  <Formula> (767)
C9H12Cl2N4O2

>  <MolWeight> (767)
279.12318

>  <Cat> (767)
S3731

>  <Name> (767)
Tipiracil hydrochloride

>  <Synonyms> (767)
MA-1 hydrochloride

>  <Target> (767)
Phosphorylase,Thymidylate Synthase

>  <Form> (767)
hydrochloride

>  <CAS> (767)
183204-72-0

>  <URL> (767)
http://selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04122410062D

 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
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (768)
1775

>  <Formula> (768)
C9H14N2O4S

>  <MolWeight> (768)
246.28346

>  <Cat> (768)
S3647

>  <Name> (768)
Mafenide Acetate

>  <Synonyms> (768)
N/A

>  <Target> (768)
Carbonic Anhydrase

>  <Form> (768)
acetate

>  <CAS> (768)
13009-99-9

>  <URL> (768)
http://selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    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  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
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (769)
1776

>  <Formula> (769)
C16H14N2O4

>  <MolWeight> (769)
298.29336

>  <Cat> (769)
S3648

>  <Name> (769)
Amlexanox (AA-673)

>  <Synonyms> (769)
CHX-3673, Amoxanox

>  <Target> (769)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (769)
free base

>  <CAS> (769)
68302-57-8

>  <URL> (769)
http://selleckchem.com/products/amlexanox.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    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
  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
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (770)
1782

>  <Formula> (770)
C12H11N5O

>  <MolWeight> (770)
241.24864

>  <Cat> (770)
S3658

>  <Name> (770)
O6-Benzylguanine

>  <Synonyms> (770)
O6-BG

>  <Target> (770)
DNA alkylator

>  <Form> (770)
free base

>  <CAS> (770)
19916-73-5

>  <URL> (770)
http://selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    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  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (771)
1783

>  <Formula> (771)
C23H31FO6

>  <MolWeight> (771)
422.4870432

>  <Cat> (771)
S3659

>  <Name> (771)
Fludrocortisone acetate

>  <Synonyms> (771)
9¦Á-fluorocortisol acetate

>  <Target> (771)
Others

>  <Form> (771)
free base

>  <CAS> (771)
514-36-3

>  <URL> (771)
http://selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  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
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (772)
1785

>  <Formula> (772)
C15H14N4O2S

>  <MolWeight> (772)
314.36226

>  <Cat> (772)
S3673

>  <Name> (772)
Sulfaphenazole

>  <Synonyms> (772)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (772)
P450 (e.g. CYP17)

>  <Form> (772)
free base

>  <CAS> (772)
526-08-9

>  <URL> (772)
http://selleckchem.com/products/sulfaphenazole.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/04122410062D

 13  9  0  0  0  0  0  0  0  0999 V2000
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    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1790

>  <Formula> (773)
C7H22Cl3N3

>  <MolWeight> (773)
254.62868

>  <Cat> (773)
S3653

>  <Name> (773)
Spermidine trihydrochloride

>  <Synonyms> (773)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (773)
Autophagy,NMDAR

>  <Form> (773)
trihydrochloride

>  <CAS> (773)
334-50-9

>  <URL> (773)
http://selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/04122410062D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    1.2124    1.4000    0.0000 S   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    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (774)
1794

>  <Formula> (774)
C22H24O4S

>  <MolWeight> (774)
384.48856

>  <Cat> (774)
S3720

>  <Name> (774)
Elafibranor

>  <Synonyms> (774)
GFT505

>  <Target> (774)
PPAR

>  <Form> (774)
free base

>  <CAS> (774)
923978-27-2

>  <URL> (774)
http://selleckchem.com/products/elafibranor.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04122410062D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5497    6.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.9010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3268    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1116    4.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4465    7.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791    8.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    9.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    9.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    7.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    6.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5331    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735    7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2825    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1501    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1905    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8995    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5829    3.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1523    5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1119    6.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5217    5.3596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5618    4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8079    0.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (775)
1797

>  <Formula> (775)
C49H54N8O8

>  <MolWeight> (775)
883.00186

>  <Cat> (775)
S3724

>  <Name> (775)
Velpatasvir

>  <Synonyms> (775)
GS-5816,VEL

>  <Target> (775)
COVID-19,HCV Protease

>  <Form> (775)
free base

>  <CAS> (775)
1377049-84-7

>  <URL> (775)
http://selleckchem.com/products/velpatasvir.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/04122410062D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (776)
1810

>  <Formula> (776)
C6H14ClNO5

>  <MolWeight> (776)
215.63206

>  <Cat> (776)
S3694

>  <Name> (776)
Glucosamine hydrochloride

>  <Synonyms> (776)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (776)
Others

>  <Form> (776)
hydrochloride

>  <CAS> (776)
66-84-2

>  <URL> (776)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04122410062D

 39 41  0  0  0  0  0  0  0  0999 V2000
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    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    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
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (777)
1811

>  <Formula> (777)
C27H45N5O5

>  <MolWeight> (777)
519.6767

>  <Cat> (777)
S3733

>  <Name> (777)
Boceprevir

>  <Synonyms> (777)
EBP 520, SCH 503034

>  <Target> (777)
COVID-19,HCV Protease

>  <Form> (777)
free base

>  <CAS> (777)
394730-60-0

>  <URL> (777)
http://selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/04122410062D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  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
M  END
>  <Mol_ID> (778)
1812

>  <Formula> (778)
C15H12O2

>  <MolWeight> (778)
224.25458

>  <Cat> (778)
S3679

>  <Name> (778)
Flavanone

>  <Synonyms> (778)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (778)
Antioxidant

>  <Form> (778)
free base

>  <CAS> (778)
487-26-3

>  <URL> (778)
http://selleckchem.com/products/flavanone.html

$$$$
S3628 BHQ.cdx
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    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  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1815

>  <Formula> (779)
C14H22O2

>  <MolWeight> (779)
222.32328

>  <Cat> (779)
S3628

>  <Name> (779)
BHQ

>  <Synonyms> (779)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (779)
ADC Cytotoxin,ATPase

>  <Form> (779)
free base

>  <CAS> (779)
88-58-4

>  <URL> (779)
http://selleckchem.com/products/bhq.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/04122410062D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7002    0.0000 C   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
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    2.8000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
    9.8097    2.4488    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.8097    0.9175    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (780)
1820

>  <Formula> (780)
C13H14N2R2

>  <MolWeight> (780)
198.26366

>  <Cat> (780)
S3639

>  <Name> (780)
Tacrine hydrochloride hydrate

>  <Synonyms> (780)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (780)
AChR,HNMT

>  <Form> (780)
hydrochloride hydrate

>  <CAS> (780)
206658-92-6

>  <URL> (780)
http://selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
Colchicine.cdx
csChFnd80/04122410062D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    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
  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  2  1  0  0  0  0
  7 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  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (781)
1823

>  <Formula> (781)
C22H25NO6

>  <MolWeight> (781)
399.437

>  <Cat> (781)
S2284

>  <Name> (781)
Colchicine (NSC 757)

>  <Synonyms> (781)
Colchineos, Colchisol, Colcin,NSC 757

>  <Target> (781)
Microtubule Associated

>  <Form> (781)
free base

>  <CAS> (781)
64-86-8

>  <URL> (781)
http://selleckchem.com/products/colchicine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 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 22  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1826

>  <Formula> (782)
C19H18N4O2S

>  <MolWeight> (782)
366.43682

>  <Cat> (782)
S3666

>  <Name> (782)
Ilaprazole

>  <Synonyms> (782)
IY-81149

>  <Target> (782)
ATPase,Proton Pump

>  <Form> (782)
free base

>  <CAS> (782)
172152-36-2

>  <URL> (782)
http://selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    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
    0.0000    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  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
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (783)
1829

>  <Formula> (783)
C9H8O3

>  <MolWeight> (783)
164.15802

>  <Cat> (783)
S4759

>  <Name> (783)
p-Coumaric Acid

>  <Synonyms> (783)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid, para-Coumaric Acid

>  <Target> (783)
Anti-infection

>  <Form> (783)
free base

>  <CAS> (783)
501-98-4

>  <URL> (783)
http://selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04122410062D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    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 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  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 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (784)
1832

>  <Formula> (784)
C26H45NO6S

>  <MolWeight> (784)
499.7036

>  <Cat> (784)
S3654

>  <Name> (784)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (784)
N/A

>  <Target> (784)
Mitochondrial Metabolism

>  <Form> (784)
free base

>  <CAS> (784)
14605-22-2

>  <URL> (784)
http://selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    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
   10.9119    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  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    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
   14.5492    2.8000    0.0000 C   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
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 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
    2.4249    0.0000    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
    1.2124    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
    7.2746    4.2000    0.0000 O   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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  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  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (785)
1833

>  <Formula> (785)
C19H16O4

>  <MolWeight> (785)
308.32794

>  <Cat> (785)
S3938

>  <Name> (785)
Bisdemethoxycurcumin (BDMC)

>  <Synonyms> (785)
N/A

>  <Target> (785)
Apoptosis related

>  <Form> (785)
free base

>  <CAS> (785)
33171-05-0

>  <URL> (785)
http://selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    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  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  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  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (786)
1835

>  <Formula> (786)
C16H16O4

>  <MolWeight> (786)
272.29584

>  <Cat> (786)
S3940

>  <Name> (786)
3'-Hydroxypterostilbene

>  <Synonyms> (786)
3'-HPT

>  <Target> (786)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (786)
free base

>  <CAS> (786)
475231-21-1

>  <URL> (786)
http://selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    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
    4.8497    4.9000    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
    4.8497    2.1000    0.0000 O   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
    4.8497    6.3000    0.0000 O   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    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  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
    7.2746    2.1000    0.0000 C   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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6995    0.7000    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 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 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> (787)
1836

>  <Formula> (787)
C15H12O4

>  <MolWeight> (787)
256.25338

>  <Cat> (787)
S3941

>  <Name> (787)
Pinocembrin

>  <Synonyms> (787)
Dihydrochrysin, Galangin flavanone, 5,7-Dihydroxyflavanone

>  <Target> (787)
ADC Cytotoxin,Anti-infection

>  <Form> (787)
free base

>  <CAS> (787)
480-39-7

>  <URL> (787)
http://selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (788)
1837

>  <Formula> (788)
C16H14O4

>  <MolWeight> (788)
270.27996

>  <Cat> (788)
S3867

>  <Name> (788)
(E)-Cardamonin

>  <Synonyms> (788)
Alpinetin chalcone, cardamomin

>  <Target> (788)
NF-¦ÊB,TRP Channel

>  <Form> (788)
free base

>  <CAS> (788)
19309-14-9

>  <URL> (788)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  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
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (789)
1838

>  <Formula> (789)
C11H12O5

>  <MolWeight> (789)
224.20998

>  <Cat> (789)
S3981

>  <Name> (789)
Sinapinic Acid

>  <Synonyms> (789)
Sinapic acid

>  <Target> (789)
ACE,HDAC

>  <Form> (789)
free base

>  <CAS> (789)
530-59-6

>  <URL> (789)
http://selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    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
  3  5  1  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
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  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
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (790)
1840

>  <Formula> (790)
C18H22O4

>  <MolWeight> (790)
302.36488

>  <Cat> (790)
S3984

>  <Name> (790)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (790)
N/A

>  <Target> (790)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (790)
free base

>  <CAS> (790)
500-38-9

>  <URL> (790)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/04122410062D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   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
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    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  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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (791)
1842

>  <Formula> (791)
C8H12N2

>  <MolWeight> (791)
136.19428

>  <Cat> (791)
S3956

>  <Name> (791)
Tetramethylpyrazine

>  <Synonyms> (791)
ligustrazine

>  <Target> (791)
Immunology & Inflammation related

>  <Form> (791)
free base

>  <CAS> (791)
1124-11-4

>  <URL> (791)
http://selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    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  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (792)
1844

>  <Formula> (792)
C6H13NO4

>  <MolWeight> (792)
163.17172

>  <Cat> (792)
S3839

>  <Name> (792)
1-Deoxynojirimycin

>  <Synonyms> (792)
duvoglustat, moranolin

>  <Target> (792)
Carbohydrate Metabolism

>  <Form> (792)
free base

>  <CAS> (792)
19130-96-2

>  <URL> (792)
http://selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/04122410062D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259    6.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    4.3553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6141    2.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7509    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2231    9.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9334    4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1939    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (793)
1846

>  <Formula> (793)
C60H102O29

>  <MolWeight> (793)
1287.43448

>  <Cat> (793)
S3815

>  <Name> (793)
Mogroside V

>  <Synonyms> (793)
N/A

>  <Target> (793)
Others

>  <Form> (793)
free base

>  <CAS> (793)
88901-36-4

>  <URL> (793)
http://selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (794)
1847

>  <Formula> (794)
C13H13ClN2O

>  <MolWeight> (794)
248.70812

>  <Cat> (794)
S3817

>  <Name> (794)
Harmine hydrochloride

>  <Synonyms> (794)
Telepathine hydrochloride

>  <Target> (794)
5-HT Receptor,ADC Cytotoxin,DYRK,MAO

>  <Form> (794)
hydrochloride

>  <CAS> (794)
343-27-1

>  <URL> (794)
http://selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (795)
1848

>  <Formula> (795)
C19H20O5

>  <MolWeight> (795)
328.3591

>  <Cat> (795)
S3819

>  <Name> (795)
Decursinol angelate

>  <Synonyms> (795)
N/A

>  <Target> (795)
PKC

>  <Form> (795)
free base

>  <CAS> (795)
130848-06-5

>  <URL> (795)
http://selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/04122410062D

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 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (796)
1850

>  <Formula> (796)
C24H32O6

>  <MolWeight> (796)
416.50728

>  <Cat> (796)
S3822

>  <Name> (796)
Schisandrin A

>  <Synonyms> (796)
Deoxyschizandrin, Wuweizisu A

>  <Target> (796)
AdipoR

>  <Form> (796)
free base

>  <CAS> (796)
61281-38-7

>  <URL> (796)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/04122410062D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (797)
1851

>  <Formula> (797)
C24H32O7

>  <MolWeight> (797)
432.50668

>  <Cat> (797)
S3823

>  <Name> (797)
Schizandrol A

>  <Synonyms> (797)
N/A

>  <Target> (797)
Others

>  <Form> (797)
free base

>  <CAS> (797)
7432-28-2

>  <URL> (797)
http://selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   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
    7.2746    6.3000    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    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
    3.6373    5.6000    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
    8.4889    6.9967    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
    2.4249    3.5000    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
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   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
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (798)
1852

>  <Formula> (798)
C21H20O11

>  <MolWeight> (798)
448.3769

>  <Cat> (798)
S3824

>  <Name> (798)
Quercitrin

>  <Synonyms> (798)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (798)
Immunology & Inflammation related

>  <Form> (798)
free base

>  <CAS> (798)
522-12-3

>  <URL> (798)
http://selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (799)
1854

>  <Formula> (799)
C8H10O3

>  <MolWeight> (799)
154.1632

>  <Cat> (799)
S3826

>  <Name> (799)
Hydroxytyrosol

>  <Synonyms> (799)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol; 2-(3,4-Di-hydroxyphenyl)-ethanol

>  <Target> (799)
Others

>  <Form> (799)
free base

>  <CAS> (799)
10597-60-1

>  <URL> (799)
http://selleckchem.com/products/hydroxytyrosol.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    3.5000    0.0000 C   0  0  3  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  2  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
    6.0621    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
    1.2125    1.4000    0.0000 O   0  0  0  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
    6.0621    4.2000    0.0000 O   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
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (800)
1856

>  <Formula> (800)
C13H18O7

>  <MolWeight> (800)
286.27782

>  <Cat> (800)
S3828

>  <Name> (800)
Orcinol glucoside

>  <Synonyms> (800)
Sakakin

>  <Target> (800)
Others

>  <Form> (800)
free base

>  <CAS> (800)
21082-33-7

>  <URL> (800)
http://selleckchem.com/products/orcinol-glucoside.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (801)
1857

>  <Formula> (801)
C15H20O2

>  <MolWeight> (801)
232.3181

>  <Cat> (801)
S3829

>  <Name> (801)
Isoalantolactone

>  <Synonyms> (801)
N/A

>  <Target> (801)
Apoptosis related,Fungal

>  <CAS> (801)
470-17-7

>  <URL> (801)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/04122410062D

 40 45  0  0  0  0  0  0  0  0999 V2000
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   16.9741    6.3000    0.0000 O   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
   14.5492    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (802)
1858

>  <Formula> (802)
C30H18O10

>  <MolWeight> (802)
538.45792

>  <Cat> (802)
S3833

>  <Name> (802)
Amentoflavone

>  <Synonyms> (802)
Didemethyl Ginkgetin

>  <Target> (802)
P450 (e.g. CYP17)

>  <Form> (802)
free base

>  <CAS> (802)
1617-53-4

>  <URL> (802)
http://selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/04122410062D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (803)
1859

>  <Formula> (803)
C40H52O4

>  <MolWeight> (803)
596.83848

>  <Cat> (803)
S3834

>  <Name> (803)
Astaxanthin

>  <Synonyms> (803)
¦Â-Carotene-4,4'-dione, Trans-Astaxanthin

>  <Target> (803)
PPAR

>  <Form> (803)
free base

>  <CAS> (803)
472-61-7

>  <URL> (803)
http://selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 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
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  5 10  2  0  0  0  0
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  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
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 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (804)
1860

>  <Formula> (804)
C17H26O10

>  <MolWeight> (804)
390.38234

>  <Cat> (804)
S3835

>  <Name> (804)
Loganin

>  <Synonyms> (804)
Loganoside

>  <Target> (804)
AChR,BACE,BChE

>  <Form> (804)
free base

>  <CAS> (804)
18524-94-2

>  <URL> (804)
http://selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/04122410062D

 21 21  0  0  0  0  0  0  0  0999 V2000
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 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
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (805)
1861

>  <Formula> (805)
C17H26O4

>  <MolWeight> (805)
294.38594

>  <Cat> (805)
S3836

>  <Name> (805)
6-Gingerol

>  <Synonyms> (805)
N/A

>  <Target> (805)
Apoptosis related

>  <Form> (805)
free base

>  <CAS> (805)
23513-14-6

>  <URL> (805)
http://selleckchem.com/products/6-gingerol.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    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  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (806)
1862

>  <Formula> (806)
C20H28O4

>  <MolWeight> (806)
332.43392

>  <Cat> (806)
S3838

>  <Name> (806)
Carnosic acid

>  <Synonyms> (806)
Salvin

>  <Target> (806)
ROS

>  <Form> (806)
free base

>  <CAS> (806)
3650-09-7

>  <URL> (806)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/04122410062D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   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
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 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
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 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  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (807)
1863

>  <Formula> (807)
C27H30O10

>  <MolWeight> (807)
514.5211

>  <Cat> (807)
S3840

>  <Name> (807)
Baohuoside I

>  <Synonyms> (807)
Icariside II

>  <Target> (807)
ROS

>  <CAS> (807)
113558-15-9

>  <URL> (807)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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
    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 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
    4.8497    3.5000    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
    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    7.7000    0.0000 O   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
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   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
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 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
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  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 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (808)
1865

>  <Formula> (808)
C21H20O12

>  <MolWeight> (808)
464.3763

>  <Cat> (808)
S3842

>  <Name> (808)
Isoquercitrin

>  <Synonyms> (808)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (808)
Wnt/beta-catenin

>  <Form> (808)
free base

>  <CAS> (808)
482-35-9

>  <URL> (808)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/04122410062D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (809)
1866

>  <Formula> (809)
C40H58O4

>  <MolWeight> (809)
602.88612

>  <Cat> (809)
S3957

>  <Name> (809)
Gamma-Oryzanol

>  <Synonyms> (809)
N/A

>  <Target> (809)
DNA Methyltransferase

>  <Form> (809)
free base

>  <CAS> (809)
11042-64-1

>  <URL> (809)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3769 Palmatine.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    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
   12.1234    6.3100    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  2  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  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
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1870

>  <Formula> (810)
C21H22NO4+

>  <MolWeight> (810)
352.40368

>  <Cat> (810)
S3769

>  <Name> (810)
Palmatine

>  <Synonyms> (810)
Berbericinine, Burasaine

>  <Target> (810)
AChR

>  <Form> (810)
free base

>  <CAS> (810)
3486-67-7

>  <URL> (810)
http://selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/04122410062D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (811)
1871

>  <Formula> (811)
C7H13NO2

>  <MolWeight> (811)
143.18362

>  <Cat> (811)
S3771

>  <Name> (811)
Stachydrine

>  <Synonyms> (811)
Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (811)
NF-¦ÊB

>  <Form> (811)
inner salt

>  <CAS> (811)
471-87-4

>  <URL> (811)
http://selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/04122410062D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    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
    3.5000    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
    2.1000    0.0000    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
    6.3000    0.0000    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
    7.7000    0.0000    0.0000 O   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
  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
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1872

>  <Formula> (812)
C8H10O2

>  <MolWeight> (812)
138.1638

>  <Cat> (812)
S3773

>  <Name> (812)
Tyrosol

>  <Synonyms> (812)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (812)
NF-¦ÊB

>  <Form> (812)
free base

>  <CAS> (812)
501-94-0

>  <URL> (812)
http://selleckchem.com/products/tyrosol.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    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
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1874

>  <Formula> (813)
C8H13ClN2

>  <MolWeight> (813)
172.65522

>  <Cat> (813)
S3775

>  <Name> (813)
Ligustrazine hydrochloride

>  <Synonyms> (813)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (813)
Immunology & Inflammation related

>  <Form> (813)
hydrochloride

>  <CAS> (813)
76494-51-4

>  <URL> (813)
http://selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   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
    1.4000    0.0000    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
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    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
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    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
  3  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  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (814)
1878

>  <Formula> (814)
C19H24ClNO4

>  <MolWeight> (814)
365.85116

>  <Cat> (814)
S3758

>  <Name> (814)
Sinomenine hydrochloride

>  <Synonyms> (814)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (814)
Autophagy,Immunology & Inflammation related

>  <Form> (814)
hydrochloride

>  <CAS> (814)
6080-33-7

>  <URL> (814)
http://selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1879

>  <Formula> (815)
C10H10O4

>  <MolWeight> (815)
194.184

>  <Cat> (815)
S3764

>  <Name> (815)
Isoferulic Acid

>  <Synonyms> (815)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (815)
Adrenergic Receptor

>  <Form> (815)
free base

>  <CAS> (815)
537-73-5

>  <URL> (815)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (816)
1880

>  <Formula> (816)
C16H20O9

>  <MolWeight> (816)
356.3246

>  <Cat> (816)
S3777

>  <Name> (816)
Gentiopicroside

>  <Synonyms> (816)
Gentiopicrin

>  <Target> (816)
P450 (e.g. CYP17)

>  <Form> (816)
free base

>  <CAS> (816)
20831-76-9

>  <URL> (816)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/04122410062D

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   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 38  1  6  0  0  0
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M  END
>  <Mol_ID> (817)
1882

>  <Formula> (817)
C35H46O20

>  <MolWeight> (817)
786.72774

>  <Cat> (817)
S3783

>  <Name> (817)
Echinacoside

>  <Synonyms> (817)
N/A

>  <Target> (817)
Tyrosinase

>  <Form> (817)
free base

>  <CAS> (817)
82854-37-3

>  <URL> (817)
http://selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/04122410062D

 35 40  0  0  0  0  0  0  0  0999 V2000
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    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    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
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M  END
>  <Mol_ID> (818)
1883

>  <Formula> (818)
C26H30O7

>  <MolWeight> (818)
454.5122

>  <Cat> (818)
S3784

>  <Name> (818)
Obacunone (AI3-37934)

>  <Synonyms> (818)
CCRIS 8657

>  <Target> (818)
Aromatase,Nrf2

>  <Form> (818)
free base

>  <CAS> (818)
751-03-1

>  <URL> (818)
http://selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/04122410062D

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   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    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  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  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1884

>  <Formula> (819)
C20H20O4

>  <MolWeight> (819)
324.3704

>  <Cat> (819)
S3786

>  <Name> (819)
Glabridin

>  <Synonyms> (819)
Q-100692, KB-289522, LS-176045

>  <Target> (819)
GABA Receptor,PPAR

>  <Form> (819)
free base

>  <CAS> (819)
59870-68-7

>  <URL> (819)
http://selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/04122410062D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9238    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6991    3.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9297    1.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3441    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4900    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0712    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
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (820)
1885

>  <Formula> (820)
C24H28O11

>  <MolWeight> (820)
492.47252

>  <Cat> (820)
S3787

>  <Name> (820)
Picroside I

>  <Synonyms> (820)
6'-Cinnamoylcatalpol

>  <Target> (820)
Anti-infection

>  <Form> (820)
free base

>  <CAS> (820)
27409-30-9

>  <URL> (820)
http://selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/04122410062D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2829    6.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0705    9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    9.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   10.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   10.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7004    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636   11.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184    9.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   11.9217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (821)
1886

>  <Formula> (821)
C32H46O16

>  <MolWeight> (821)
686.69804

>  <Cat> (821)
S3780

>  <Name> (821)
Secoisolariciresinol diglucoside

>  <Synonyms> (821)
N/A

>  <Target> (821)
Immunology & Inflammation related

>  <Form> (821)
free base

>  <CAS> (821)
148244-82-0

>  <URL> (821)
http://selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (822)
1891

>  <Formula> (822)
C21H22O9

>  <MolWeight> (822)
418.39398

>  <Cat> (822)
S3930

>  <Name> (822)
Liquiritin

>  <Synonyms> (822)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (822)
AKR1C

>  <Form> (822)
free base

>  <CAS> (822)
551-15-5

>  <URL> (822)
http://selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
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  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
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 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 30  1  1  0  0  0
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 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (823)
1892

>  <Formula> (823)
C21H22O11

>  <MolWeight> (823)
450.39278

>  <Cat> (823)
S3932

>  <Name> (823)
Astilbin

>  <Synonyms> (823)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (823)
Immunology & Inflammation related

>  <Form> (823)
free base

>  <CAS> (823)
29838-67-3

>  <URL> (823)
http://selleckchem.com/products/astilbin.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/04122410062D

 61 67  0  0  0  0  0  0  0  0999 V2000
   16.6230    5.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0308    5.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8706    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4572    6.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3291    7.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7545    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3643    4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7291    8.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8030    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  4  8  1  0  0  0  0
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 29 35  2  0  0  0  0
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 57 59  2  0  0  0  0
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M  END
>  <Mol_ID> (824)
1893

>  <Formula> (824)
C45H49NO13

>  <MolWeight> (824)
811.86946

>  <Cat> (824)
S3933

>  <Name> (824)
10-deacetyl-paclitaxel

>  <Synonyms> (824)
10-DAT, Deacetyl Paclitaxel

>  <Target> (824)
Others

>  <Form> (824)
free base

>  <CAS> (824)
78432-77-6

>  <URL> (824)
http://selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S3755 Betaine.cdx
csChFnd80/04122410062D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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
    0.5124    2.6124    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
    1.9124    0.1876    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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  1  0  0  0  0
  1  5  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
M  END
>  <Mol_ID> (825)
1895

>  <Formula> (825)
C5H11NO2

>  <MolWeight> (825)
117.14634

>  <Cat> (825)
S3755

>  <Name> (825)
Betaine

>  <Synonyms> (825)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (825)
Others

>  <Form> (825)
inner salt

>  <CAS> (825)
107-43-7

>  <URL> (825)
http://selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
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  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (826)
1897

>  <Formula> (826)
C30H48O4

>  <MolWeight> (826)
472.69972

>  <Cat> (826)
S3837

>  <Name> (826)
Echinocystic acid

>  <Synonyms> (826)
N/A

>  <Target> (826)
Immunology & Inflammation related

>  <Form> (826)
free base

>  <CAS> (826)
510-30-5

>  <URL> (826)
http://selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (827)
1899

>  <Formula> (827)
C18H16O7

>  <MolWeight> (827)
344.31544

>  <Cat> (827)
S3846

>  <Name> (827)
Eupatilin

>  <Synonyms> (827)
NSC 122413

>  <Target> (827)
PPAR

>  <Form> (827)
free base

>  <CAS> (827)
22368-21-4

>  <URL> (827)
http://selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (828)
1900

>  <Formula> (828)
C10H12O4

>  <MolWeight> (828)
196.19988

>  <Cat> (828)
S3848

>  <Name> (828)
Hydroxytyrosol Acetate

>  <Synonyms> (828)
HTy-Ac

>  <Target> (828)
Others

>  <Form> (828)
free base

>  <CAS> (828)
69039-02-7

>  <URL> (828)
http://selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/04122410062D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    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  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (829)
1901

>  <Formula> (829)
C19H22O6

>  <MolWeight> (829)
346.37438

>  <Cat> (829)
S4766

>  <Name> (829)
Gibberellic acid

>  <Synonyms> (829)
Gibberellin, Gibberellin A3, GA3

>  <Target> (829)
Others

>  <Form> (829)
free base

>  <CAS> (829)
77-06-5

>  <URL> (829)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04122410062D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (830)
1906

>  <Formula> (830)
C48H82O18

>  <MolWeight> (830)
947.15388

>  <Cat> (830)
S3811

>  <Name> (830)
Ginsenoside Re

>  <Synonyms> (830)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (830)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (830)
free base

>  <CAS> (830)
52286-59-6

>  <URL> (830)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    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
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  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (831)
1908

>  <Formula> (831)
C6H6O3

>  <MolWeight> (831)
126.11004

>  <Cat> (831)
S3885

>  <Name> (831)
Pyrogallol

>  <Synonyms> (831)
1,2,3-trihydroxybenzene

>  <Target> (831)
ROS

>  <Form> (831)
free base

>  <CAS> (831)
87-66-1

>  <URL> (831)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    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
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
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M  END
>  <Mol_ID> (832)
1911

>  <Formula> (832)
C17H18O3

>  <MolWeight> (832)
270.32302

>  <Cat> (832)
S3888

>  <Name> (832)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (832)
MR-3

>  <Target> (832)
p38 MAPK

>  <Form> (832)
free base

>  <CAS> (832)
22255-22-7

>  <URL> (832)
http://selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (833)
1915

>  <Formula> (833)
C15H22O2

>  <MolWeight> (833)
234.33398

>  <Cat> (833)
S3874

>  <Name> (833)
Curcumenol

>  <Synonyms> (833)
N/A

>  <Target> (833)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (833)
free base

>  <CAS> (833)
19431-84-6

>  <URL> (833)
http://selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 10 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (834)
1916

>  <Formula> (834)
C16H14O4

>  <MolWeight> (834)
270.27996

>  <Cat> (834)
S3875

>  <Name> (834)
Alpinetin

>  <Synonyms> (834)
N/A

>  <Target> (834)
PPAR

>  <Form> (834)
free base

>  <CAS> (834)
36052-37-6

>  <URL> (834)
http://selleckchem.com/products/alpinetin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (835)
1919

>  <Formula> (835)
C10H8O4

>  <MolWeight> (835)
192.16812

>  <Cat> (835)
S3881

>  <Name> (835)
Scopoletin

>  <Synonyms> (835)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (835)
Immunology & Inflammation related

>  <Form> (835)
free base

>  <CAS> (835)
92-61-5

>  <URL> (835)
http://selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/04122410062D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  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  2  0  0  0  0
 17 12  1  0  0  0  0
 16 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 17  1  0  0  0  0
 18 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
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (836)
1920

>  <Formula> (836)
C20H19NO5

>  <MolWeight> (836)
353.36856

>  <Cat> (836)
S3883

>  <Name> (836)
Protopine

>  <Synonyms> (836)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (836)
ADC Cytotoxin,Calcium Channel

>  <Form> (836)
free base

>  <CAS> (836)
130-86-9

>  <URL> (836)
http://selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    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
    8.4871    2.1000    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
    9.6995    2.8000    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
    4.8497    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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   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
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  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  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
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  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
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1921

>  <Formula> (837)
C20H20NO4+

>  <MolWeight> (837)
338.3771

>  <Cat> (837)
S3884

>  <Name> (837)
Jatrorrhizine

>  <Synonyms> (837)
Neprotin, Yatrorizine

>  <Target> (837)
AChR

>  <Form> (837)
free base

>  <CAS> (837)
3621-38-3

>  <URL> (837)
http://selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1922

>  <Formula> (838)
C16H18ClNO4

>  <MolWeight> (838)
323.77142

>  <Cat> (838)
S3800

>  <Name> (838)
Lycorine hydrochloride

>  <Synonyms> (838)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochloride

>  <Target> (838)
ADC Cytotoxin,HCV Protease

>  <Form> (838)
hydrochloride

>  <CAS> (838)
2188-68-3

>  <URL> (838)
http://selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  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  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1923

>  <Formula> (839)
C7H8ClNO2

>  <MolWeight> (839)
173.59692

>  <Cat> (839)
S3802

>  <Name> (839)
Trigonelline Hydrochloride

>  <Synonyms> (839)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (839)
Bacterial

>  <Form> (839)
chloride

>  <CAS> (839)
6138-41-6

>  <URL> (839)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/04122410062D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    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  1  0  0  0  0
  2  6  2  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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1925

>  <Formula> (840)
C24H26O6

>  <MolWeight> (840)
410.45964

>  <Cat> (840)
S3804

>  <Name> (840)
Alpha-Mangostin

>  <Synonyms> (840)
N/A

>  <Target> (840)
Dehydrogenase,STING

>  <Form> (840)
free base

>  <CAS> (840)
6147-11-1

>  <URL> (840)
http://selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (841)
1926

>  <Formula> (841)
C20H28O4

>  <MolWeight> (841)
332.43392

>  <Cat> (841)
S3807

>  <Name> (841)
Dehydroandrographolide

>  <Synonyms> (841)
N/A

>  <Target> (841)
Chloride Channel

>  <Form> (841)
free base

>  <CAS> (841)
134418-28-3

>  <URL> (841)
http://selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
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  9 14  1  0  0  0  0
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 13 17  1  0  0  0  0
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 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 28  1  1  0  0  0
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M  END
>  <Mol_ID> (842)
1927

>  <Formula> (842)
C19H18O11

>  <MolWeight> (842)
422.33962

>  <Cat> (842)
S3808

>  <Name> (842)
Mangiferin

>  <Synonyms> (842)
Alpizarin, Chinomin, Hedysarid

>  <Target> (842)
NF-¦ÊB,Nrf2

>  <Form> (842)
free base

>  <CAS> (842)
4773-96-0

>  <URL> (842)
http://selleckchem.com/products/mangiferin.html

$$$$
S3915 Gracillin.cdx
csChFnd80/04122410062D

 70 78  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 37 61  1  1  0  0  0
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M  END
>  <Mol_ID> (843)
1930

>  <Formula> (843)
C45H72O17

>  <MolWeight> (843)
885.04298

>  <Cat> (843)
S3915

>  <Name> (843)
Gracillin

>  <Synonyms> (843)
N/A

>  <Target> (843)
Others

>  <Form> (843)
free base

>  <CAS> (843)
19083-00-2

>  <URL> (843)
http://selleckchem.com/products/gracillin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04122410062D

 58 65  0  0  0  0  0  0  0  0999 V2000
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   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (844)
1933

>  <Formula> (844)
C41H68O14

>  <MolWeight> (844)
784.97022

>  <Cat> (844)
S3901

>  <Name> (844)
Astragaloside IV

>  <Synonyms> (844)
AST-IV, AS-IV

>  <Target> (844)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (844)
free base

>  <CAS> (844)
84687-43-4

>  <URL> (844)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/04122410062D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1935

>  <Formula> (845)
C20H24O11

>  <MolWeight> (845)
440.39796

>  <Cat> (845)
S3781

>  <Name> (845)
Ginkgolide C

>  <Synonyms> (845)
BN-52022

>  <Target> (845)
MMP

>  <Form> (845)
free base

>  <CAS> (845)
15291-76-6

>  <URL> (845)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1937

>  <Formula> (846)
C8H8O5

>  <MolWeight> (846)
184.14612

>  <Cat> (846)
S3790

>  <Name> (846)
Methyl gallate

>  <Synonyms> (846)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (846)
Immunology & Inflammation related

>  <Form> (846)
free base

>  <CAS> (846)
99-24-1

>  <URL> (846)
http://selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/04122410062D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    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
   13.3368    0.7000    0.0000 C   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
   14.5492    0.0000    0.0000 C   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
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   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
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    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
    3.6373    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
    1.2124    0.7000    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  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
  4  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
  8 10  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 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> (847)
1939

>  <Formula> (847)
C16H32O2

>  <MolWeight> (847)
256.42408

>  <Cat> (847)
S3794

>  <Name> (847)
Palmitic acid

>  <Synonyms> (847)
hexadecanoic acid, Cetylic acid

>  <Target> (847)
Others

>  <Form> (847)
free base

>  <CAS> (847)
57-10-3

>  <URL> (847)
http://selleckchem.com/products/palmitic-acid.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/04122410062D

 11 11  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
    2.4249    2.8000    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
    2.4249    0.0000    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
    1.2124    2.1000    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
    4.8497    4.2000    0.0000 O   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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (848)
1943

>  <Formula> (848)
C7H6O4

>  <MolWeight> (848)
154.12014

>  <Cat> (848)
S3799

>  <Name> (848)
Gentisic acid

>  <Synonyms> (848)
DHB, 2,5-dihydroxybenzoic acid, 5-Hydroxysalicylic acid, Gentianic acid, Carboxyhydroquinone, Hydroquinonecarboxylic acid

>  <Target> (848)
Immunology & Inflammation related

>  <Form> (848)
free base

>  <CAS> (848)
490-79-9

>  <URL> (848)
http://selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/04122410062D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (849)
1946

>  <Formula> (849)
C48H82O18

>  <MolWeight> (849)
947.15388

>  <Cat> (849)
S3931

>  <Name> (849)
Ginsenoside Rd

>  <Synonyms> (849)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (849)
Calcium Channel,COX,NF-¦ÊB,NOS,P450 (e.g. CYP17)

>  <Form> (849)
free base

>  <CAS> (849)
52705-93-8

>  <URL> (849)
http://selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/04122410062D

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    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (850)
1947

>  <Formula> (850)
C23H28O13

>  <MolWeight> (850)
512.46062

>  <Cat> (850)
S3765

>  <Name> (850)
Picroside II

>  <Synonyms> (850)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (850)
Immunology & Inflammation related

>  <Form> (850)
free base

>  <CAS> (850)
39012-20-9

>  <URL> (850)
http://selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/04122410062D

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 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (851)
1949

>  <Formula> (851)
C22H18O10

>  <MolWeight> (851)
442.37232

>  <Cat> (851)
S3925

>  <Name> (851)
(-)-Epicatechin gallate

>  <Synonyms> (851)
(?)-ECG, (?)-Epicatechin 3-gallate, (?)-Epicatechin-3-O-gallate

>  <Target> (851)
COX

>  <Form> (851)
free base

>  <CAS> (851)
1257-08-5

>  <URL> (851)
http://selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/04122410062D

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    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 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
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (852)
1950

>  <Formula> (852)
C27H34O11

>  <MolWeight> (852)
534.55226

>  <Cat> (852)
S3926

>  <Name> (852)
Forsythin

>  <Synonyms> (852)
Phillyrin

>  <Target> (852)
PDE

>  <Form> (852)
free base

>  <CAS> (852)
487-41-2

>  <URL> (852)
http://selleckchem.com/products/forsythin.html

$$$$
LY2109761.cdx
csChFnd80/04122410062D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  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 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  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
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1955

>  <Formula> (853)
C26H27N5O2

>  <MolWeight> (853)
441.52488

>  <Cat> (853)
S2704

>  <Name> (853)
LY2109761

>  <Synonyms> (853)
N/A

>  <Target> (853)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (853)
Free Base

>  <CAS> (853)
700874-71-1

>  <URL> (853)
http://selleckchem.com/products/ly2109761.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/04122410062D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2862    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7110    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206    7.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6134    7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034    6.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999    2.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3838    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8713    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (854)
1957

>  <Formula> (854)
C28H62Cl8N8

>  <MolWeight> (854)
794.46948

>  <Cat> (854)
S3013

>  <Name> (854)
Plerixafor (AMD3100) 8HCl

>  <Synonyms> (854)
JM 3100 8HCl,Plerixafor Octahydrochloride,AMD3100 octahydrochloride,SID791 octahydrochloride

>  <Target> (854)
CXCR,HIV

>  <Form> (854)
Octahydrochloride

>  <CAS> (854)
155148-31-5

>  <URL> (854)
http://selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/04122410062D

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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  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  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  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    5.6000    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
    4.8497    4.9000    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
    6.0622    7.0000    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
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  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 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (855)
1958

>  <Formula> (855)
C15H24N2

>  <MolWeight> (855)
232.36446

>  <Cat> (855)
S2420

>  <Name> (855)
Aloperine

>  <Synonyms> (855)
N/A

>  <Target> (855)
Antiviral,Bacterial

>  <Form> (855)
Free Base

>  <CAS> (855)
56293-29-9

>  <URL> (855)
http://selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/04122410062D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    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
  6  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
  1 10  2  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
 14 15  2  0  0  0  0
 11 15  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 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (856)
1959

>  <Formula> (856)
C17H12N4

>  <MolWeight> (856)
272.30398

>  <Cat> (856)
S2805

>  <Name> (856)
LY364947

>  <Synonyms> (856)
HTS 466284

>  <Target> (856)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (856)
Free Base

>  <CAS> (856)
396129-53-6

>  <URL> (856)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/04122410062D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    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
    9.6995    2.8000    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
    6.0622    2.1000    0.0000 C   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
    7.2746    0.0000    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
    3.6373    4.9000    0.0000 N   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  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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    6.0622    4.9000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    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  6  1  0  0  0  0
  6  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
  1 10  1  0  0  0  0
  5 10  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
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  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 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
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  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 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (857)
1961

>  <Formula> (857)
C35H28F3N5O2

>  <MolWeight> (857)
607.6243296

>  <Cat> (857)
S2827

>  <Name> (857)
Torin 1

>  <Synonyms> (857)
N/A

>  <Target> (857)
Autophagy,mTOR

>  <Form> (857)
Free Base

>  <CAS> (857)
1222998-36-8

>  <URL> (857)
http://selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/04122410062D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  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  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1963

>  <Formula> (858)
C6H15ClN4O2

>  <MolWeight> (858)
210.6619

>  <Cat> (858)
S3174

>  <Name> (858)
L-Arginine HCl (L-Arg)

>  <Synonyms> (858)
(S)-(+)-Arginine hydrochloride

>  <Target> (858)
NOS

>  <Form> (858)
HCl

>  <CAS> (858)
1119-34-2

>  <URL> (858)
http://selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
TG 100713.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    2.8000    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
    8.4870    4.9000    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
    2.4249    0.0000    0.0000 N   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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   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
    4.8497    0.0000    0.0000 N   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
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
  5  6  1  0  0  0  0
  1  6  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (859)
1966

>  <Formula> (859)
C12H10N6O

>  <MolWeight> (859)
254.2474

>  <Cat> (859)
S2870

>  <Name> (859)
TG100713

>  <Synonyms> (859)
N/A

>  <Target> (859)
PI3K

>  <Form> (859)
Free Base

>  <CAS> (859)
925705-73-3

>  <URL> (859)
http://selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (860)
1969

>  <Formula> (860)
C18H17ClN2O3S

>  <MolWeight> (860)
376.85718

>  <Cat> (860)
S7096

>  <Name> (860)
KY02111

>  <Synonyms> (860)
N/A

>  <Target> (860)
Wnt/beta-catenin

>  <Form> (860)
free base

>  <CAS> (860)
1118807-13-8

>  <URL> (860)
http://selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/04122410062D

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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  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 18  2  0  0  0  0
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 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1970

>  <Formula> (861)
C20H14O2S2

>  <MolWeight> (861)
350.45396

>  <Cat> (861)
S7093

>  <Name> (861)
IPA-3

>  <Synonyms> (861)
N/A

>  <Target> (861)
PAK

>  <Form> (861)
free base

>  <CAS> (861)
42521-82-4

>  <URL> (861)
http://selleckchem.com/products/ipa-3.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/04122410062D

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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  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  6  1  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1971

>  <Formula> (862)
C18H18N2O4

>  <MolWeight> (862)
326.34652

>  <Cat> (862)
S8043

>  <Name> (862)
Scriptaid

>  <Synonyms> (862)
GCK 1026

>  <Target> (862)
HDAC

>  <Form> (862)
free base

>  <CAS> (862)
287383-59-9

>  <URL> (862)
http://selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/04122410062D

 23 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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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
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 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1973

>  <Formula> (863)
C17H13BrN4O

>  <MolWeight> (863)
369.21532

>  <Cat> (863)
S7039

>  <Name> (863)
PD168393

>  <Synonyms> (863)
N/A

>  <Target> (863)
EGFR

>  <Form> (863)
free base

>  <CAS> (863)
194423-15-9

>  <URL> (863)
http://selleckchem.com/products/pd168393.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/04122410062D

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 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (864)
1977

>  <Formula> (864)
C23H31N3O4S2

>  <MolWeight> (864)
477.63994

>  <Cat> (864)
S7155

>  <Name> (864)
Batimastat (BB-94)

>  <Synonyms> (864)
N/A

>  <Target> (864)
MMP

>  <Form> (864)
free base

>  <CAS> (864)
130370-60-4

>  <URL> (864)
http://selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/04122410062D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    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  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
 22 24  1  0  0  0  0
 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> (865)
1978

>  <Formula> (865)
C20H28N4O4

>  <MolWeight> (865)
388.46072

>  <Cat> (865)
S7157

>  <Name> (865)
Ilomastat

>  <Synonyms> (865)
GM6001, Galardin

>  <Target> (865)
MMP

>  <Form> (865)
free base

>  <CAS> (865)
142880-36-2

>  <URL> (865)
http://selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/04122410062D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    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
  6  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 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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
 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 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 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
 31 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 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1979

>  <Formula> (866)
C28H41N7O4

>  <MolWeight> (866)
539.66964

>  <Cat> (866)
S7353

>  <Name> (866)
EPZ004777

>  <Synonyms> (866)
N/A

>  <Target> (866)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (866)
free base

>  <CAS> (866)
1338466-77-5

>  <URL> (866)
http://selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   12.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   11.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   12.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   14.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   11.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   10.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    7.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3450    6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    7.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    8.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.2675    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (867)
1980

>  <Formula> (867)
C29H37N5O3

>  <MolWeight> (867)
503.63578

>  <Cat> (867)
S7122

>  <Name> (867)
XL888

>  <Synonyms> (867)
N/A

>  <Target> (867)
HSP (HSP90)

>  <Form> (867)
free base

>  <CAS> (867)
1149705-71-4

>  <URL> (867)
http://selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
csChFnd80/04122410062D

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    9.7299    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0098    1.5531    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 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 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (868)
1981

>  <Formula> (868)
C21H21Cl2NO5

>  <MolWeight> (868)
438.30114

>  <Cat> (868)
S8058

>  <Name> (868)
Riviciclib hydrochloride (P276-00)

>  <Synonyms> (868)
N/A

>  <Target> (868)
Apoptosis related,CDK

>  <Form> (868)
hydrochloride

>  <CAS> (868)
920113-03-7

>  <URL> (868)
http://selleckchem.com/products/p276-00.html

$$$$
CGK 733.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (869)
1983

>  <Formula> (869)
C23H18Cl3FN4O3S

>  <MolWeight> (869)
555.8364232

>  <Cat> (869)
S7136

>  <Name> (869)
CGK 733

>  <Synonyms> (869)
N/A

>  <Target> (869)
ATM/ATR

>  <Form> (869)
free base

>  <CAS> (869)
905973-89-9

>  <URL> (869)
http://selleckchem.com/products/cgk-733.html

$$$$
LDK378.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (870)
1986

>  <Formula> (870)
C28H36ClN5O3S

>  <MolWeight> (870)
558.13514

>  <Cat> (870)
S7083

>  <Name> (870)
Ceritinib (LDK378)

>  <Synonyms> (870)
N/A

>  <Target> (870)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (870)
free base

>  <CAS> (870)
1032900-25-6

>  <URL> (870)
http://selleckchem.com/products/ldk378.html

$$$$
LY2835219.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (871)
1987

>  <Formula> (871)
C28H36F2N8O3S

>  <MolWeight> (871)
602.6990464

>  <Cat> (871)
S7158

>  <Name> (871)
Abemaciclib mesylate (LY2835219)

>  <Synonyms> (871)
N/A

>  <Target> (871)
CDK

>  <Form> (871)
mesylate

>  <CAS> (871)
1231930-82-7

>  <URL> (871)
http://selleckchem.com/products/ly2835219.html

$$$$
TCID.cdx
csChFnd80/04122410062D

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  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> (872)
1988

>  <Formula> (872)
C9H2Cl4O2

>  <MolWeight> (872)
283.92298

>  <Cat> (872)
S7140

>  <Name> (872)
TCID

>  <Synonyms> (872)
N/A

>  <Target> (872)
DUB

>  <Form> (872)
free base

>  <CAS> (872)
30675-13-9

>  <URL> (872)
http://selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/04122410062D

 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
    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    2.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8679    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  9 14  1  0  0  0  0
 10 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
 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (873)
1990

>  <Formula> (873)
C18H21FN2O

>  <MolWeight> (873)
300.3705432

>  <Cat> (873)
S7134

>  <Name> (873)
IU1

>  <Synonyms> (873)
N/A

>  <Target> (873)
Autophagy,DUB

>  <Form> (873)
free base

>  <CAS> (873)
314245-33-5

>  <URL> (873)
http://selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.2364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9689    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    7.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    8.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   10.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   10.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061    9.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290    8.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   11.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   13.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   13.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   14.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   15.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694   15.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 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 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 16  1  0  0  0  0
 19 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
M  END
>  <Mol_ID> (874)
1991

>  <Formula> (874)
C23H27N5

>  <MolWeight> (874)
373.49398

>  <Cat> (874)
S7092

>  <Name> (874)
SANT-1

>  <Synonyms> (874)
N/A

>  <Target> (874)
Hedgehog/Smoothened

>  <Form> (874)
free base

>  <CAS> (874)
304909-07-7

>  <URL> (874)
http://selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04122410062D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8459    3.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    8.2873    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.3927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    8.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241   10.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    1.4433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    2.8433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6258    0.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2258    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6932    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (875)
1993

>  <Formula> (875)
C18H32ClN3O8P2

>  <MolWeight> (875)
515.862502

>  <Cat> (875)
S4157

>  <Name> (875)
Chloroquine diphosphate

>  <Synonyms> (875)
N/A

>  <Target> (875)
Anti-infection,ATM/ATR,Autophagy,COVID-19,TLR

>  <Form> (875)
diphosphate

>  <CAS> (875)
50-63-5

>  <URL> (875)
http://selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/04122410062D

 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
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  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
 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
 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> (876)
2000

>  <Formula> (876)
C17H11Cl3N2O3

>  <MolWeight> (876)
397.63984

>  <Cat> (876)
S7135

>  <Name> (876)
LDN-57444

>  <Synonyms> (876)
N/A

>  <Target> (876)
DUB

>  <Form> (876)
free base

>  <CAS> (876)
668467-91-2

>  <URL> (876)
http://selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/04122410062D

 23 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5839    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568    6.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 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 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (877)
2001

>  <Formula> (877)
C16H14N4O2S

>  <MolWeight> (877)
326.37296

>  <Cat> (877)
S7195

>  <Name> (877)
RKI-1447

>  <Synonyms> (877)
N/A

>  <Target> (877)
ROCK

>  <Form> (877)
free base

>  <CAS> (877)
1342278-01-6

>  <URL> (877)
http://selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   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
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    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  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (878)
2003

>  <Formula> (878)
C24H25ClN6O

>  <MolWeight> (878)
448.9479

>  <Cat> (878)
S7106

>  <Name> (878)
AZD3463

>  <Synonyms> (878)
N/A

>  <Target> (878)
ALK,Apoptosis related,Autophagy,IGF-1R

>  <Form> (878)
free base

>  <CAS> (878)
1356962-20-3

>  <URL> (878)
http://selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (879)
2004

>  <Formula> (879)
C12H7Cl2NO3S2

>  <MolWeight> (879)
348.22488

>  <Cat> (879)
S7132

>  <Name> (879)
P5091 (P005091)

>  <Synonyms> (879)
N/A

>  <Target> (879)
DUB

>  <Form> (879)
free base

>  <CAS> (879)
882257-11-6

>  <URL> (879)
http://selleckchem.com/products/p5091-p005091.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    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
M  END
>  <Mol_ID> (880)
2007

>  <Formula> (880)
C7H8O2

>  <MolWeight> (880)
124.13722

>  <Cat> (880)
S3872

>  <Name> (880)
Guaiacol

>  <Synonyms> (880)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (880)
COX,NF-¦ÊB

>  <Form> (880)
free base

>  <CAS> (880)
90-05-1

>  <URL> (880)
http://selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  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
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  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
    3.6373    4.2000    0.0000 O   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 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
    6.0622    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
    1.2124    1.4000    0.0000 O   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
    7.2746    6.3000    0.0000 C   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
    6.0622    8.4000    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
    4.8497    6.3000    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    9.8000    0.0000 O   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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
   13.3368    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
   14.5492    3.5000    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
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 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
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 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
M  END
>  <Mol_ID> (881)
2008

>  <Formula> (881)
C20H22O9

>  <MolWeight> (881)
406.38328

>  <Cat> (881)
S3906

>  <Name> (881)
Astragalus polyphenols

>  <Synonyms> (881)
N/A

>  <Target> (881)
Immunology & Inflammation related

>  <Form> (881)
free base

>  <CAS> (881)
82373-94-2

>  <URL> (881)
http://selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1636    5.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  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
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (882)
2011

>  <Formula> (882)
C15H22O10

>  <MolWeight> (882)
362.32918

>  <Cat> (882)
S3909

>  <Name> (882)
Catalpol

>  <Synonyms> (882)
Catalpinoside, Digitalis purpurea L

>  <Target> (882)
Others

>  <Form> (882)
free base

>  <CAS> (882)
2415-24-9

>  <URL> (882)
http://selleckchem.com/products/catalpol.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  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  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (883)
2013

>  <Formula> (883)
C15H14O7

>  <MolWeight> (883)
306.26746

>  <Cat> (883)
S3922

>  <Name> (883)
(-)-epigallocatechin

>  <Synonyms> (883)
N/A

>  <Target> (883)
Beta Amyloid

>  <Form> (883)
free base

>  <CAS> (883)
970-74-1

>  <URL> (883)
http://selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/04122410062D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    7.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1966    9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3862   11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    8.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    7.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   13.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   14.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  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  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 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (884)
2014

>  <Formula> (884)
C42H72O14

>  <MolWeight> (884)
801.01268

>  <Cat> (884)
S3923

>  <Name> (884)
Ginsenoside Rg1

>  <Synonyms> (884)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (884)
Beta Amyloid,NF-¦ÊB

>  <Form> (884)
free base

>  <CAS> (884)
22427-39-0

>  <URL> (884)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/04122410062D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    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 78  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 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 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  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (885)
2015

>  <Formula> (885)
C54H92O23

>  <MolWeight> (885)
1109.29448

>  <Cat> (885)
S3924

>  <Name> (885)
Ginsenoside Rb1

>  <Synonyms> (885)
Gypenoside ¢ó

>  <Target> (885)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (885)
free base

>  <CAS> (885)
41753-43-9

>  <URL> (885)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/04122410062D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    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
  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
  8 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
  9 14  1  6  0  0  0
  7 15  1  6  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (886)
2016

>  <Formula> (886)
C21H20O8

>  <MolWeight> (886)
400.3787

>  <Cat> (886)
S2254

>  <Name> (886)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (886)
DMEP

>  <Target> (886)
Microtubule Associated

>  <Form> (886)
free base

>  <CAS> (886)
6559-91-7

>  <URL> (886)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/04122410062D

 15 15  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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    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  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (887)
2017

>  <Formula> (887)
C10H12O5

>  <MolWeight> (887)
212.19928

>  <Cat> (887)
S3862

>  <Name> (887)
Gallic acid trimethyl ether

>  <Synonyms> (887)
Eudesmic acid, Tri-O-methylgallic acid, Benzoic acid, 3,4,5-Trimethoxybenzoic acid

>  <Target> (887)
Others

>  <Form> (887)
free base

>  <CAS> (887)
118-41-2

>  <URL> (887)
http://selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3868 Harmine.cdx
csChFnd80/04122410062D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    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  2  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  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  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
M  END
>  <Mol_ID> (888)
2022

>  <Formula> (888)
C13H12N2O

>  <MolWeight> (888)
212.24718

>  <Cat> (888)
S3868

>  <Name> (888)
Harmine

>  <Synonyms> (888)
Telepathine

>  <Target> (888)
MAO,PPAR

>  <Form> (888)
free base

>  <CAS> (888)
442-51-3

>  <URL> (888)
http://selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (889)
2023

>  <Formula> (889)
C8H8O4

>  <MolWeight> (889)
168.14672

>  <Cat> (889)
S3869

>  <Name> (889)
Methyl protocatechuate

>  <Synonyms> (889)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester; Protocatechuic Acid Methyl Ester

>  <Target> (889)
Others

>  <Form> (889)
free base

>  <CAS> (889)
2150-43-8

>  <URL> (889)
http://selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (890)
2024

>  <Formula> (890)
C7H14O6

>  <MolWeight> (890)
194.18246

>  <Cat> (890)
S3870

>  <Name> (890)
D-Pinitol

>  <Synonyms> (890)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (890)
Influenza Virus

>  <Form> (890)
free base

>  <CAS> (890)
10284-63-6

>  <URL> (890)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (891)
2025

>  <Formula> (891)
C6H12O6

>  <MolWeight> (891)
180.15588

>  <Cat> (891)
S3849

>  <Name> (891)
D-Galactose

>  <Synonyms> (891)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (891)
Others

>  <Form> (891)
free base

>  <CAS> (891)
59-23-4

>  <URL> (891)
http://selleckchem.com/products/d-galactose.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 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
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (892)
2029

>  <Formula> (892)
C12H14O4

>  <MolWeight> (892)
222.23716

>  <Cat> (892)
S3855

>  <Name> (892)
Ethyl ferulate

>  <Synonyms> (892)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate, Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate

>  <Target> (892)
Others

>  <Form> (892)
free base

>  <CAS> (892)
4046-02-0

>  <URL> (892)
http://selleckchem.com/products/ethyl-ferulate.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (893)
2031

>  <Formula> (893)
C7H8O2

>  <MolWeight> (893)
124.13722

>  <Cat> (893)
S3857

>  <Name> (893)
4-Hydroxybenzyl alcohol

>  <Synonyms> (893)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (893)
Apoptosis related

>  <Form> (893)
free base

>  <CAS> (893)
623-05-2

>  <URL> (893)
http://selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8493    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    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
    1.2122    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2001    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  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (894)
2033

>  <Formula> (894)
C8H10O3

>  <MolWeight> (894)
154.1632

>  <Cat> (894)
S3859

>  <Name> (894)
Vanillyl Alcohol

>  <Synonyms> (894)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol, 3-Methoxy-4-hydroxybenzyl alcohol, 4-Hydroxy-3-methoxybenzenemethanol

>  <Target> (894)
Others

>  <Form> (894)
free base

>  <CAS> (894)
498-00-0

>  <URL> (894)
http://selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/04122410062D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  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
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (895)
2034

>  <Formula> (895)
C30H50O5

>  <MolWeight> (895)
490.715

>  <Cat> (895)
S3894

>  <Name> (895)
Cycloastragenol

>  <Synonyms> (895)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (895)
Telomerase

>  <Form> (895)
free base

>  <CAS> (895)
84605-18-5

>  <URL> (895)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    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  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (896)
2037

>  <Formula> (896)
C21H24O6

>  <MolWeight> (896)
372.41166

>  <Cat> (896)
S3897

>  <Name> (896)
(-)-Arctigenin

>  <Synonyms> (896)
N/A

>  <Target> (896)
Influenza Virus

>  <Form> (896)
free base

>  <CAS> (896)
7770-78-7

>  <URL> (896)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04122410062D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (897)
2038

>  <Formula> (897)
C20H16N2O5

>  <MolWeight> (897)
364.35144

>  <Cat> (897)
S3898

>  <Name> (897)
Hydroxy Camptothecine

>  <Synonyms> (897)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (897)
Topoisomerase

>  <Form> (897)
free base

>  <CAS> (897)
64439-81-2

>  <URL> (897)
http://selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    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  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  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
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (898)
2039

>  <Formula> (898)
C30H48O4

>  <MolWeight> (898)
472.69972

>  <Cat> (898)
S3899

>  <Name> (898)
Hederagenin

>  <Synonyms> (898)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (898)
COX,NF-¦ÊB,NOS

>  <Form> (898)
free base

>  <CAS> (898)
465-99-6

>  <URL> (898)
http://selleckchem.com/products/hederagenin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/04122410062D

 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
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    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
  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> (899)
2042

>  <Formula> (899)
C16H17NO4

>  <MolWeight> (899)
287.31048

>  <Cat> (899)
S3903

>  <Name> (899)
Lycorine

>  <Synonyms> (899)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (899)
AChR

>  <Form> (899)
free base

>  <CAS> (899)
476-28-8

>  <URL> (899)
http://selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3124    3.7121    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
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (900)
2044

>  <Formula> (900)
C20H30O3

>  <MolWeight> (900)
318.4504

>  <Cat> (900)
S3905

>  <Name> (900)
Iso-Steviol

>  <Synonyms> (900)
N/A

>  <Target> (900)
Others

>  <Form> (900)
free base

>  <CAS> (900)
27975-19-5

>  <URL> (900)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    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
    6.0622    3.5000    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
    1.2124    2.1000    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
    0.0000    1.4000    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  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  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (901)
2046

>  <Formula> (901)
C10H12O2

>  <MolWeight> (901)
164.20108

>  <Cat> (901)
S4761

>  <Name> (901)
Thymoquinone

>  <Synonyms> (901)
N/A

>  <Target> (901)
Immunology & Inflammation related

>  <Form> (901)
free base

>  <CAS> (901)
490-91-5

>  <URL> (901)
http://selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/04122410062D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    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
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (902)
2047

>  <Formula> (902)
C19H15N3O

>  <MolWeight> (902)
301.3419

>  <Cat> (902)
S3816

>  <Name> (902)
Dehydroevodiamine

>  <Synonyms> (902)
DHED

>  <Target> (902)
COX,NF-¦ÊB,PGES,ROS

>  <Form> (902)
inner salt

>  <CAS> (902)
67909-49-3

>  <URL> (902)
http://selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  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
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (903)
2048

>  <Formula> (903)
C22H22O11

>  <MolWeight> (903)
462.40348

>  <Cat> (903)
S3818

>  <Name> (903)
Tectoridin

>  <Synonyms> (903)
Shekanin

>  <Target> (903)
Others

>  <Form> (903)
free base

>  <CAS> (903)
611-40-5

>  <URL> (903)
http://selleckchem.com/products/tectoridin.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    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  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  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
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (904)
2052

>  <Formula> (904)
C11H11NO2

>  <MolWeight> (904)
189.21054

>  <Cat> (904)
S4809

>  <Name> (904)
3-Indolepropionic acid

>  <Synonyms> (904)
indole-3-propionic acid, Indolepropionic acid

>  <Target> (904)
Others

>  <Form> (904)
free base

>  <CAS> (904)
830-96-6

>  <URL> (904)
http://selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4206    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    5.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    7.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    8.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    9.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  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  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (905)
2053

>  <Formula> (905)
C15H14O4

>  <MolWeight> (905)
258.26926

>  <Cat> (905)
S4779

>  <Name> (905)
Menadiol Diacetate

>  <Synonyms> (905)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (905)
Vitamin

>  <Form> (905)
free base

>  <CAS> (905)
573-20-6

>  <URL> (905)
http://selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    6.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.7010    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
    7.2722    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    0.6990    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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 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
  8  9  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 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> (906)
2056

>  <Formula> (906)
C16H12O3

>  <MolWeight> (906)
252.26468

>  <Cat> (906)
S4782

>  <Name> (906)
5-methoxyflavone

>  <Synonyms> (906)
N/A

>  <Target> (906)
DNA/RNA Synthesis

>  <Form> (906)
free base

>  <CAS> (906)
42079-78-7

>  <URL> (906)
http://selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/04122410062D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (907)
2057

>  <Formula> (907)
C8H7NS

>  <MolWeight> (907)
149.21288

>  <Cat> (907)
S4783

>  <Name> (907)
Benzyl isothiocyanate

>  <Synonyms> (907)
Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (907)
Antibiotics

>  <Form> (907)
free base

>  <CAS> (907)
622-78-6

>  <URL> (907)
http://selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (908)
2058

>  <Formula> (908)
C8H8O4

>  <MolWeight> (908)
168.14672

>  <Cat> (908)
S4784

>  <Name> (908)
Phloracetophenone

>  <Synonyms> (908)
2,4,6-trihydroxyacetophenone

>  <Target> (908)
P450 (e.g. CYP17)

>  <Form> (908)
free base

>  <CAS> (908)
480-66-0

>  <URL> (908)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (909)
2062

>  <Formula> (909)
C10H12O2

>  <MolWeight> (909)
164.20108

>  <Cat> (909)
S4771

>  <Name> (909)
¦Â-thujaplicin

>  <Synonyms> (909)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (909)
DNA Methyltransferase

>  <Form> (909)
free base

>  <CAS> (909)
499-44-5

>  <URL> (909)
http://selleckchem.com/products/beta-thujaplicin.html

$$$$
S4803 Thymidine.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (910)
2070

>  <Formula> (910)
C10H14N2O5

>  <MolWeight> (910)
242.22856

>  <Cat> (910)
S4803

>  <Name> (910)
Thymidine (NSC 21548)

>  <Synonyms> (910)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (910)
DNA/RNA Synthesis

>  <Form> (910)
free base

>  <CAS> (910)
50-89-5

>  <URL> (910)
http://selleckchem.com/products/thymidine.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 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
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (911)
2074

>  <Formula> (911)
C15H12O2

>  <MolWeight> (911)
224.25458

>  <Cat> (911)
S4763

>  <Name> (911)
4-Hydroxychalcone

>  <Synonyms> (911)
P-Cinnamoylphenol

>  <Target> (911)
NF-¦ÊB

>  <Form> (911)
free base

>  <CAS> (911)
20426-12-4

>  <URL> (911)
http://selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (912)
2076

>  <Formula> (912)
C9H10O4

>  <MolWeight> (912)
182.1733

>  <Cat> (912)
S4765

>  <Name> (912)
Syringaldehyde

>  <Synonyms> (912)
Syringic aldehyde

>  <Target> (912)
COX

>  <Form> (912)
free base

>  <CAS> (912)
134-96-3

>  <URL> (912)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S3967 Flavone.cdx
csChFnd80/04122410062D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  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
M  END
>  <Mol_ID> (913)
2083

>  <Formula> (913)
C15H10O2

>  <MolWeight> (913)
222.2387

>  <Cat> (913)
S3967

>  <Name> (913)
Flavone

>  <Synonyms> (913)
2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (913)
Apoptosis related

>  <Form> (913)
free base

>  <CAS> (913)
525-82-6

>  <URL> (913)
http://selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (914)
2084

>  <Formula> (914)
C7H6O4

>  <MolWeight> (914)
154.12014

>  <Cat> (914)
S3975

>  <Name> (914)
Protocatechuic acid

>  <Synonyms> (914)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (914)
Apoptosis related

>  <Form> (914)
free base

>  <CAS> (914)
99-50-3

>  <URL> (914)
http://selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    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
  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
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (915)
2088

>  <Formula> (915)
C8H11NO3

>  <MolWeight> (915)
169.17784

>  <Cat> (915)
S3980

>  <Name> (915)
Pyridoxine

>  <Synonyms> (915)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (915)
Vitamin

>  <Form> (915)
free base

>  <CAS> (915)
65-23-6

>  <URL> (915)
http://selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    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
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (916)
2101

>  <Formula> (916)
C10H12O4

>  <MolWeight> (916)
196.19988

>  <Cat> (916)
S3993

>  <Name> (916)
Ethyl Vanillate

>  <Synonyms> (916)
Bourbonal, Ethylprotal

>  <Target> (916)
Dehydrogenase

>  <Form> (916)
free base

>  <CAS> (916)
617-05-0

>  <URL> (916)
http://selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    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
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (917)
2104

>  <Formula> (917)
C8H14O2S2

>  <MolWeight> (917)
206.32556

>  <Cat> (917)
S3996

>  <Name> (917)
Thioctic acid

>  <Synonyms> (917)
DL-¦Á-Lipoic Acid

>  <Target> (917)
Others

>  <Form> (917)
free base

>  <CAS> (917)
1077-28-7

>  <URL> (917)
http://selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    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
  1  5  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
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (918)
2106

>  <Formula> (918)
C8H14O2S2

>  <MolWeight> (918)
206.32556

>  <Cat> (918)
S3998

>  <Name> (918)
(+)-¦Á-Lipoic acid

>  <Synonyms> (918)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (918)
LTR,NF-¦ÊB

>  <Form> (918)
free base

>  <CAS> (918)
1200-22-2

>  <URL> (918)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04122410062D

 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
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   14.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   15.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7373   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.5707   15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  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  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 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 13 20  1  0  0  0  0
 17 22  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 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
 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> (919)
2113

>  <Formula> (919)
C35H46ClN5O9S

>  <MolWeight> (919)
748.28584

>  <Cat> (919)
S4935

>  <Name> (919)
Asunaprevir (BMS-650032)

>  <Synonyms> (919)
BMS-650032

>  <Target> (919)
HCV Protease

>  <Form> (919)
free base

>  <CAS> (919)
630420-16-5

>  <URL> (919)
http://selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04122410062D

 55 61  0  0  0  0  0  0  0  0999 V2000
   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5778   10.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4731   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   13.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   14.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    8.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   15.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.9947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3409    8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   15.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   14.3328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020   16.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   12.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    7.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    8.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7519    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 16  1  0  0  0  0
 19 20  2  0  0  0  0
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  5 22  2  0  0  0  0
  2 23  2  0  0  0  0
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 27 28  2  0  0  0  0
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 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
 26 35  2  0  0  0  0
 30 35  1  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
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 41  1  0  0  0  0
 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
 45 46  1  0  0  0  0
 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (920)
2115

>  <Formula> (920)
C38H47N5O7S2

>  <MolWeight> (920)
749.93908

>  <Cat> (920)
S5015

>  <Name> (920)
Simeprevir (TMC435)

>  <Synonyms> (920)
TMC-435350

>  <Target> (920)
HCV Protease

>  <Form> (920)
free base

>  <CAS> (920)
923604-59-5

>  <URL> (920)
http://selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    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
    4.8497    2.1000    0.0000 O   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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    6.0622    4.2000    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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    8.4870    2.8000    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
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   10.9119    0.0000    0.0000 O   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
  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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (921)
2116

>  <Formula> (921)
C16H12O6

>  <MolWeight> (921)
300.26288

>  <Cat> (921)
S3879

>  <Name> (921)
Kaempferide

>  <Synonyms> (921)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (921)
EGFR

>  <Form> (921)
free base

>  <CAS> (921)
491-54-3

>  <URL> (921)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/04122410062D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    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
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  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> (922)
2119

>  <Formula> (922)
C30H50O5

>  <MolWeight> (922)
490.715

>  <Cat> (922)
S4981

>  <Name> (922)
Cyclogalegenol

>  <Synonyms> (922)
Astramembrangenin, Cyclosieversigenin

>  <Target> (922)
Telomerase

>  <CAS> (922)
78574-94-4

>  <URL> (922)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/04122410062D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   12.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   13.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2258   13.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   15.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    7.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    6.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5170    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343    3.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    3.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2888    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5156    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   14.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   12.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   11.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   11.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  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  1  0  0  0  0
  2 68  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  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 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 37  1  1  0  0  0
 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  6  0  0  0
 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
 40 69  1  6  0  0  0
 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (923)
2121

>  <Formula> (923)
C48H78O20

>  <MolWeight> (923)
975.12092

>  <Cat> (923)
S3843

>  <Name> (923)
Madecassoside

>  <Synonyms> (923)
Asiaticoside A

>  <Target> (923)
Others

>  <Form> (923)
free base

>  <CAS> (923)
34540-22-2

>  <URL> (923)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    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  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (924)
2127

>  <Formula> (924)
C10H14O2

>  <MolWeight> (924)
166.21696

>  <Cat> (924)
S4990

>  <Name> (924)
TBHQ

>  <Synonyms> (924)
Tert-butylhydroquinone

>  <Target> (924)
Nrf2

>  <Form> (924)
free base

>  <CAS> (924)
1948-33-0

>  <URL> (924)
http://selleckchem.com/products/tbhq.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    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
  7 10  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
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (925)
2139

>  <Formula> (925)
C9H13N3O

>  <MolWeight> (925)
179.21902

>  <Cat> (925)
S4856

>  <Name> (925)
Iproniazid

>  <Synonyms> (925)
Marsilid, Iprazid

>  <Target> (925)
MAO

>  <Form> (925)
free base

>  <CAS> (925)
54-92-2

>  <URL> (925)
http://selleckchem.com/products/Iproniazid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04122410062D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   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
   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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   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
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
   19.3990    0.0000    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
   20.6114    0.7000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    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
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (926)
2142

>  <Formula> (926)
C23H38O

>  <MolWeight> (926)
330.54722

>  <Cat> (926)
S5006

>  <Name> (926)
Teprenone

>  <Synonyms> (926)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (926)
HSP (HSP90)

>  <CAS> (926)
6809-52-5

>  <URL> (926)
http://selleckchem.com/products/teprenone.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/04122410062D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    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
  6  7  1  0  0  0  0
  5  6  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
  8 13  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
 15 20  2  0  0  0  0
 14 15  1  6  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 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (927)
2146

>  <Formula> (927)
C21H27Cl3N2O3

>  <MolWeight> (927)
461.80968

>  <Cat> (927)
S4849

>  <Name> (927)
Levocetirizine Dihydrochloride

>  <Synonyms> (927)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (927)
Histamine Receptor

>  <Form> (927)
dihydrochloride

>  <CAS> (927)
130018-87-0

>  <URL> (927)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4940 Maltol.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4239    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    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  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (928)
2155

>  <Formula> (928)
C6H6O3

>  <MolWeight> (928)
126.11004

>  <Cat> (928)
S4940

>  <Name> (928)
Maltol

>  <Synonyms> (928)
Larixinic acid, Palatone, Veltol

>  <Target> (928)
Antioxidant

>  <CAS> (928)
118-71-8

>  <URL> (928)
http://selleckchem.com/products/maltol.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (929)
2156

>  <Formula> (929)
C8H8O3

>  <MolWeight> (929)
152.14732

>  <Cat> (929)
s4943

>  <Name> (929)
Isovanillin

>  <Synonyms> (929)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (929)
Others

>  <Form> (929)
free base

>  <CAS> (929)
621-59-0

>  <URL> (929)
http://selleckchem.com/products/lsovanillin.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/04122410062D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    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
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (930)
2161

>  <Formula> (930)
C32H40O8

>  <MolWeight> (930)
552.6552

>  <Cat> (930)
S3832

>  <Name> (930)
Euphorbiasteroid

>  <Synonyms> (930)
Euphorbia factor L1

>  <Target> (930)
AMPK

>  <Form> (930)
free base

>  <CAS> (930)
28649-59-4

>  <URL> (930)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/04122410062D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    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
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  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 14  1  0  0  0  0
 13 15  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 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (931)
2166

>  <Formula> (931)
C19H30O5

>  <MolWeight> (931)
338.4385

>  <Cat> (931)
S4831

>  <Name> (931)
Piperonyl butoxide

>  <Synonyms> (931)
Butacide, Ethanol butoxide, Pyrenone 606,ENT-14250

>  <Target> (931)
P450 (e.g. CYP17)

>  <CAS> (931)
51-03-6

>  <URL> (931)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (932)
2167

>  <Formula> (932)
C15H15NO3

>  <MolWeight> (932)
257.2845

>  <Cat> (932)
S4832

>  <Name> (932)
Tolmetin

>  <Synonyms> (932)
Tolectin

>  <Target> (932)
Immunology & Inflammation related

>  <Form> (932)
free base

>  <CAS> (932)
26171-23-3

>  <URL> (932)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/04122410062D

 23 24  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
    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 N   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    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
    2.4249    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
    7.2746    4.9000    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
    1.2124    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
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (933)
2168

>  <Formula> (933)
C16H13Cl2NO4

>  <MolWeight> (933)
354.18472

>  <Cat> (933)
S4835

>  <Name> (933)
Aceclofenac

>  <Synonyms> (933)
Preservex, Airtal

>  <Target> (933)
Immunology & Inflammation related

>  <Form> (933)
free base

>  <CAS> (933)
89796-99-6

>  <URL> (933)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4938 Cedrol.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    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  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  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  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (934)
2185

>  <Formula> (934)
C15H26O

>  <MolWeight> (934)
222.36634

>  <Cat> (934)
S4938

>  <Name> (934)
Cedrol

>  <Synonyms> (934)
N/A

>  <Target> (934)
P450 (e.g. CYP17)

>  <Form> (934)
free base

>  <CAS> (934)
77-53-2

>  <URL> (934)
http://selleckchem.com/products/cedrol.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/04122410062D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4282    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.5110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    9.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  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
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (935)
2193

>  <Formula> (935)
C12H22O12

>  <MolWeight> (935)
358.29588

>  <Cat> (935)
S4964

>  <Name> (935)
Lactobionic acid

>  <Synonyms> (935)
Galactosylgluconic acid

>  <Target> (935)
MMP

>  <CAS> (935)
96-82-2

>  <URL> (935)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (936)
2195

>  <Formula> (936)
C10H8O4

>  <MolWeight> (936)
192.16812

>  <Cat> (936)
S4966

>  <Name> (936)
4-Methylesculetin

>  <Synonyms> (936)
N/A

>  <Target> (936)
Immunology & Inflammation related,Interleukins,Peroxidases

>  <Form> (936)
free base

>  <CAS> (936)
529-84-0

>  <URL> (936)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04122410062D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    5.5523    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
    8.6746    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 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 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 28 42  1  0  0  0  0
 34 45  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (937)
2198

>  <Formula> (937)
C34H38N3O7P

>  <MolWeight> (937)
631.655181

>  <Cat> (937)
S4977

>  <Name> (937)
Efonidipine

>  <Synonyms> (937)
NZ-105

>  <Target> (937)
Calcium Channel

>  <Form> (937)
free base

>  <CAS> (937)
111011-63-3

>  <URL> (937)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0695    3.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (938)
2199

>  <Formula> (938)
C13H6Cl5NO3

>  <MolWeight> (938)
401.45664

>  <Cat> (938)
S5017

>  <Name> (938)
Oxyclozanide

>  <Synonyms> (938)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (938)
Parasite

>  <Form> (938)
free base

>  <CAS> (938)
2277-92-1

>  <URL> (938)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    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
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    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
    4.1890    3.8641    0.0000 O   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
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.1876    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (939)
2200

>  <Formula> (939)
C18H17NO3

>  <MolWeight> (939)
295.33248

>  <Cat> (939)
S5019

>  <Name> (939)
Indobufen

>  <Synonyms> (939)
Ibustrin, K 3920

>  <Target> (939)
COX

>  <Form> (939)
free base

>  <CAS> (939)
63610-08-2

>  <URL> (939)
http://selleckchem.com/products/indobufen.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/04122410062D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   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
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    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
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   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
    8.5039    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
  2  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  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  2  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
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (940)
2205

>  <Formula> (940)
C18H27NO3

>  <MolWeight> (940)
305.41188

>  <Cat> (940)
S1990

>  <Name> (940)
Capsaicin(Vanilloid)

>  <Synonyms> (940)
Qutenza, Vanilloid

>  <Target> (940)
TRP Channel

>  <CAS> (940)
404-86-4

>  <URL> (940)
http://selleckchem.com/products/capsaicin.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/04122410062D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 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 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  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
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (941)
2206

>  <Formula> (941)
C19H18N6O6

>  <MolWeight> (941)
426.38282

>  <Cat> (941)
S4866

>  <Name> (941)
Nicarbazin

>  <Synonyms> (941)
N/A

>  <Target> (941)
Parasite

>  <Form> (941)
salt

>  <CAS> (941)
330-95-0

>  <URL> (941)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    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  2  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
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 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> (942)
2207

>  <Formula> (942)
C15H12O2

>  <MolWeight> (942)
224.25458

>  <Cat> (942)
S4937

>  <Name> (942)
4'-Hydroxychalcone

>  <Synonyms> (942)
P-Cinnamoylphenol

>  <Target> (942)
NF-¦ÊB

>  <Form> (942)
free base

>  <CAS> (942)
2657-25-2

>  <URL> (942)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (943)
2212

>  <Formula> (943)
C8H15NaO2

>  <MolWeight> (943)
166.19327

>  <Cat> (943)
S1168

>  <Name> (943)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (943)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (943)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (943)
Sodium salt

>  <CAS> (943)
1069-66-5

>  <URL> (943)
http://selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/04122410062D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (944)
2215

>  <Formula> (944)
C47H80O18

>  <MolWeight> (944)
933.1273

>  <Cat> (944)
S3785

>  <Name> (944)
Notoginsenoside R1

>  <Synonyms> (944)
Sanchinoside R1, NG-R1, NGR1

>  <Target> (944)
Akt,ERK,PAI-1,PI3K

>  <Form> (944)
free base

>  <CAS> (944)
80418-24-2

>  <URL> (944)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  8  2  0  0  0  0
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  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (945)
2216

>  <Formula> (945)
C7H6O3

>  <MolWeight> (945)
138.12074

>  <Cat> (945)
S3952

>  <Name> (945)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (945)
protocatechuic aldehyde

>  <Target> (945)
Others

>  <Form> (945)
free base

>  <CAS> (945)
139-85-5

>  <URL> (945)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0009    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> (946)
2218

>  <Formula> (946)
C9H10O4

>  <MolWeight> (946)
182.1733

>  <Cat> (946)
S3969

>  <Name> (946)
Veratric acid

>  <Synonyms> (946)
3,4-Dimethoxybenzoic acid

>  <Target> (946)
COX,Immunology & Inflammation related,Interleukins,PGES

>  <Form> (946)
free base

>  <CAS> (946)
93-07-2

>  <URL> (946)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/04122410062D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.9216    5.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1239    3.7227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (947)
2219

>  <Formula> (947)
C25H32N2O6

>  <MolWeight> (947)
456.53138

>  <Cat> (947)
S3970

>  <Name> (947)
Vindoline

>  <Synonyms> (947)
N/A

>  <Target> (947)
Microtubule Associated

>  <Form> (947)
free base

>  <CAS> (947)
2182-14-1

>  <URL> (947)
http://selleckchem.com/products/vindoline.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/04122410062D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (948)
2229

>  <Formula> (948)
C19H19ClN6O4S3

>  <MolWeight> (948)
527.03996

>  <Cat> (948)
S1154

>  <Name> (948)
SNS-314

>  <Synonyms> (948)
N/A

>  <Target> (948)
Aurora Kinase

>  <Form> (948)
Mesylate

>  <CAS> (948)
1057249-41-8

>  <URL> (948)
http://selleckchem.com/products/sns-314-mesylate.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    9.6995    3.5000    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
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M  END
>  <Mol_ID> (949)
2232

>  <Formula> (949)
C15H14O6

>  <MolWeight> (949)
290.26806

>  <Cat> (949)
S4722

>  <Name> (949)
(+)-Catechin

>  <Synonyms> (949)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (949)
Antioxidant

>  <Form> (949)
free base

>  <CAS> (949)
154-23-4

>  <URL> (949)
http://selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4211    6.3073    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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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  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 11  2  0  0  0  0
  9 13  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (950)
2233

>  <Formula> (950)
C21H18O12

>  <MolWeight> (950)
462.36042

>  <Cat> (950)
S3810

>  <Name> (950)
Scutellarin

>  <Synonyms> (950)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (950)
Akt,NF-¦ÊB,STAT

>  <Form> (950)
free base

>  <CAS> (950)
27740-01-8

>  <URL> (950)
http://selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/04122410062D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  1  0  0  0
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A   14
;
M  END
>  <Mol_ID> (951)
2235

>  <Formula> (951)
C5H6ClNO5RRu

>  <MolWeight> (951)
296.62784

>  <Cat> (951)
S7448

>  <Name> (951)
CORM-3

>  <Synonyms> (951)
N/A

>  <Target> (951)
Immunology & Inflammation related

>  <Form> (951)
free base

>  <CAS> (951)
475473-26-8

>  <URL> (951)
http://selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (952)
2237

>  <Formula> (952)
C22H24BrFN4O2

>  <MolWeight> (952)
475.3539632

>  <Cat> (952)
S1046

>  <Name> (952)
Vandetanib (ZD6474)

>  <Synonyms> (952)
ZD6474

>  <Target> (952)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (952)
free base

>  <CAS> (952)
443913-73-3

>  <URL> (952)
http://selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/04122410062D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   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
   16.9741    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
   14.5492    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
   12.1244    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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    4.8497    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
    2.4249    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (953)
2241

>  <Formula> (953)
C21H46NO4P

>  <MolWeight> (953)
407.568001

>  <Cat> (953)
S3056

>  <Name> (953)
Miltefosine

>  <Synonyms> (953)
Hexadecylphosphocholine

>  <Target> (953)
Akt

>  <Form> (953)
free base

>  <CAS> (953)
58066-85-6

>  <URL> (953)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/04122410062D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  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
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (954)
2242

>  <Formula> (954)
C7H16ClN5O4

>  <MolWeight> (954)
269.68604

>  <Cat> (954)
S2877

>  <Name> (954)
L-NAME HCl

>  <Synonyms> (954)
NG-Nitroarginine methyl ester, N-Nitro-L-arginine methylester

>  <Target> (954)
NOS

>  <Form> (954)
Hydrochloride

>  <CAS> (954)
51298-62-5

>  <URL> (954)
http://selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/04122410062D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0758    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    0.0000    0.0000 Cl  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
  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
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (955)
2243

>  <Formula> (955)
C13H19Br2ClN2O

>  <MolWeight> (955)
414.56376

>  <Cat> (955)
S3064

>  <Name> (955)
Ambroxol HCl

>  <Synonyms> (955)
N/A

>  <Target> (955)
Sodium Channel

>  <Form> (955)
Hydrochloride

>  <CAS> (955)
23828-92-4

>  <URL> (955)
http://selleckchem.com/products/ambroxol-hcl.html

$$$$
NU7026.cdx
csChFnd80/04122410062D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    9.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    8.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (956)
2246

>  <Formula> (956)
C17H15NO3

>  <MolWeight> (956)
281.3059

>  <Cat> (956)
S2893

>  <Name> (956)
NU7026

>  <Synonyms> (956)
LY293646

>  <Target> (956)
Apoptosis related,DNA-PK,PI3K

>  <Form> (956)
Free Base

>  <CAS> (956)
154447-35-5

>  <URL> (956)
http://selleckchem.com/products/nu7026.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/04122410062D

 29 31  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    4.8927    0.0000 N   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
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 C   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
    2.4207    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6191    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186    2.2578    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  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
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  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 23  1  0  0  0  0
M  END
>  <Mol_ID> (957)
2250

>  <Formula> (957)
C19H22ClN5O4

>  <MolWeight> (957)
419.86208

>  <Cat> (957)
S1424

>  <Name> (957)
Prazosin HCl

>  <Synonyms> (957)
cp-12299-1

>  <Target> (957)
Adrenergic Receptor

>  <Form> (957)
Hydrochloride

>  <CAS> (957)
19237-84-4

>  <URL> (957)
http://selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/04122410062D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2044    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C22H26N2O2

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>  <Cat> (958)
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Vinpocetine

>  <Synonyms> (958)
RGH-4405,Ethyl apovincaminate,AY 27255

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Sodium Channel

>  <Form> (958)
free base

>  <CAS> (958)
42971-09-5

>  <URL> (958)
http://selleckchem.com/products/vinpocetine-cavinton.html

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csChFnd80/04122410062D

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S8005

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SMI-4a

>  <Synonyms> (959)
TCS PIM-1 4a

>  <Target> (959)
Pim

>  <Form> (959)
free base

>  <CAS> (959)
438190-29-5

>  <URL> (959)
http://selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/04122410062D

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2262

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C18H16N4O3S

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>  <Cat> (960)
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VE-821

>  <Synonyms> (960)
N/A

>  <Target> (960)
ATM/ATR

>  <Form> (960)
Free Base

>  <CAS> (960)
1232410-49-9

>  <URL> (960)
http://selleckchem.com/products/ve-821.html

$$$$
GSK2636771.cdx
csChFnd80/04122410062D

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PI3K

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free base

>  <CAS> (961)
1372540-25-4

>  <URL> (961)
http://selleckchem.com/products/gsk2636771.html

$$$$
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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (962)
2266

>  <Formula> (962)
C24H27N5O3

>  <MolWeight> (962)
433.50288

>  <Cat> (962)
S8001

>  <Name> (962)
Ricolinostat (ACY-1215)

>  <Synonyms> (962)
Rocilinostat

>  <Target> (962)
Apoptosis related,HDAC

>  <Form> (962)
free base

>  <CAS> (962)
1316214-52-4

>  <URL> (962)
http://selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/04122410062D

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  1 16  1  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (963)
2267

>  <Formula> (963)
C18H16ClN3O2

>  <MolWeight> (963)
341.79154

>  <Cat> (963)
S8003

>  <Name> (963)
PQ 401

>  <Synonyms> (963)
N/A

>  <Target> (963)
IGF-1R

>  <Form> (963)
free base

>  <CAS> (963)
196868-63-0

>  <URL> (963)
http://selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (964)
2268

>  <Formula> (964)
C20H23N3O2S

>  <MolWeight> (964)
369.48052

>  <Cat> (964)
S8000

>  <Name> (964)
Tenovin-1

>  <Synonyms> (964)
N/A

>  <Target> (964)
Dehydrogenase,p53,Sirtuin

>  <Form> (964)
free base

>  <CAS> (964)
380315-80-0

>  <URL> (964)
http://selleckchem.com/products/tenovin-1.html

$$$$
GW 0742.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (965)
2275

>  <Formula> (965)
C21H17F4NO3S2

>  <MolWeight> (965)
471.4881928

>  <Cat> (965)
S8020

>  <Name> (965)
GW0742

>  <Synonyms> (965)
N/A

>  <Target> (965)
PPAR

>  <Form> (965)
free base

>  <CAS> (965)
317318-84-6

>  <URL> (965)
http://selleckchem.com/products/gw0742.html

$$$$
AZD5363.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (966)
2277

>  <Formula> (966)
C21H25ClN6O2

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428.9152

>  <Cat> (966)
S8019

>  <Name> (966)
Capivasertib (AZD5363)

>  <Synonyms> (966)
N/A

>  <Target> (966)
Akt

>  <Form> (966)
free base

>  <CAS> (966)
1143532-39-1

>  <URL> (966)
http://selleckchem.com/products/azd5363.html

$$$$
Plerixafor.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (967)
2280

>  <Formula> (967)
C28H54N8

>  <MolWeight> (967)
502.78196

>  <Cat> (967)
S8030

>  <Name> (967)
Plerixafor (AMD3100)

>  <Synonyms> (967)
JM 3100, SID791

>  <Target> (967)
CXCR,HIV

>  <Form> (967)
Free Base

>  <CAS> (967)
110078-46-1

>  <URL> (967)
http://selleckchem.com/products/plerixafor.html

$$$$
IPI-145.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (968)
2284

>  <Formula> (968)
C22H17ClN6O

>  <MolWeight> (968)
416.86298

>  <Cat> (968)
S7028

>  <Name> (968)
Duvelisib (IPI-145)

>  <Synonyms> (968)
INK1197

>  <Target> (968)
PI3K

>  <Form> (968)
free base

>  <CAS> (968)
1201438-56-3

>  <URL> (968)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (969)
2285

>  <Formula> (969)
C17H13NO3

>  <MolWeight> (969)
279.29002

>  <Cat> (969)
S8038

>  <Name> (969)
UPF 1069

>  <Synonyms> (969)
N/A

>  <Target> (969)
PARP

>  <Form> (969)
free base

>  <CAS> (969)
1048371-03-4

>  <URL> (969)
http://selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (970)
2286

>  <Formula> (970)
C13H13N3OS

>  <MolWeight> (970)
259.32682

>  <Cat> (970)
S8037

>  <Name> (970)
Necrostatin-1

>  <Synonyms> (970)
Nec-1

>  <Target> (970)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (970)
free base

>  <CAS> (970)
4311-88-0

>  <URL> (970)
http://selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (971)
2290

>  <Formula> (971)
C45H50ClN7O7S

>  <MolWeight> (971)
868.4392

>  <Cat> (971)
S8048

>  <Name> (971)
Venetoclax (ABT-199)

>  <Synonyms> (971)
GDC-0199

>  <Target> (971)
Autophagy,Bcl-2

>  <Form> (971)
free base

>  <CAS> (971)
1257044-40-8

>  <URL> (971)
http://selleckchem.com/products/abt-199.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (972)
2292

>  <Formula> (972)
C26H21N3O3

>  <MolWeight> (972)
423.46324

>  <Cat> (972)
S7086

>  <Name> (972)
IWR-1-endo

>  <Synonyms> (972)
endo-IWR 1, IWR-1

>  <Target> (972)
Wnt/beta-catenin

>  <Form> (972)
free base

>  <CAS> (972)
1127442-82-3

>  <URL> (972)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (973)
2293

>  <Formula> (973)
C25H32N4O7S

>  <MolWeight> (973)
532.60918

>  <Cat> (973)
S7049

>  <Name> (973)
Oprozomib (ONX 0912)

>  <Synonyms> (973)
PR-047

>  <Target> (973)
Proteasome

>  <Form> (973)
free base

>  <CAS> (973)
935888-69-0

>  <URL> (973)
http://selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/04122410062D

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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (974)
2296

>  <Formula> (974)
C23H25ClN4O2S

>  <MolWeight> (974)
456.9882

>  <Cat> (974)
S7110

>  <Name> (974)
(+)-JQ1

>  <Synonyms> (974)
N/A

>  <Target> (974)
Autophagy,Epigenetic Reader Domain,NSD,Target Protein Ligand

>  <Form> (974)
free base

>  <CAS> (974)
1268524-70-4

>  <URL> (974)
http://selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    0.0000 Cl  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
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  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  3  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (975)
2297

>  <Formula> (975)
C24H28ClN5O2

>  <MolWeight> (975)
453.96442

>  <Cat> (975)
S7070

>  <Name> (975)
GSK J4 HCl (GSKJ4 HCl)

>  <Synonyms> (975)
N/A

>  <Target> (975)
Histone Demethylase,JMJD

>  <Form> (975)
Hydrochloride

>  <CAS> (975)
1797983-09-5

>  <URL> (975)
http://selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (976)
2298

>  <Formula> (976)
C8H5NO4S

>  <MolWeight> (976)
211.1946

>  <Cat> (976)
S7024

>  <Name> (976)
Stattic

>  <Synonyms> (976)
N/A

>  <Target> (976)
Apoptosis related,STAT

>  <Form> (976)
free base

>  <CAS> (976)
19983-44-9

>  <URL> (976)
http://selleckchem.com/products/stattic.html

$$$$
WY 14643.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    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  1  0  0  0  0
  3  6  1  0  0  0  0
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  7 12  1  0  0  0  0
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 15 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (977)
2300

>  <Formula> (977)
C14H14ClN3O2S

>  <MolWeight> (977)
323.79786

>  <Cat> (977)
S8029

>  <Name> (977)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (977)
NSC 310038

>  <Target> (977)
PPAR

>  <Form> (977)
free base

>  <CAS> (977)
50892-23-4

>  <URL> (977)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Butein.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (978)
2304

>  <Formula> (978)
C15H12O5

>  <MolWeight> (978)
272.25278

>  <Cat> (978)
S8036

>  <Name> (978)
Butein

>  <Synonyms> (978)
N/A

>  <Target> (978)
EGFR

>  <Form> (978)
free base

>  <CAS> (978)
487-52-5

>  <URL> (978)
http://selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (979)
2310

>  <Formula> (979)
C9H12N2O5

>  <MolWeight> (979)
228.20198

>  <Cat> (979)
S7113

>  <Name> (979)
Zebularine (NSC 309132)

>  <Synonyms> (979)
4-Deoxyuridine

>  <Target> (979)
DNA Methyltransferase

>  <Form> (979)
free base

>  <CAS> (979)
3690-10-6

>  <URL> (979)
http://selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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PPAR

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free base

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188591-46-0

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http://selleckchem.com/products/gsk3787.html

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GDC-0349

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mTOR

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free base

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1207360-89-1

>  <URL> (981)
http://selleckchem.com/products/gdc-0349.html

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AZD2461

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>  <Target> (982)
PARP

>  <Form> (982)
free base

>  <CAS> (982)
1174043-16-3

>  <URL> (982)
http://selleckchem.com/products/azd2461.html

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>  <Formula> (983)
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XL147 analogue

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SAR245408

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Apoptosis related,PI3K

>  <Form> (983)
Free Base

>  <CAS> (983)
956958-53-5

>  <URL> (983)
http://selleckchem.com/products/XL147.html

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    1.2124    4.9000    0.0000 O   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
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 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
  2 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
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (984)
2320

>  <Formula> (984)
C22H24ClN3O4

>  <MolWeight> (984)
429.89666

>  <Cat> (984)
S1023

>  <Name> (984)
Erlotinib (OSI-774) HCl

>  <Synonyms> (984)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (984)
Autophagy,EGFR

>  <Form> (984)
Hydrochloride

>  <CAS> (984)
183319-69-9

>  <URL> (984)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$

csChFnd80/04122410062D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  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 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (985)
2321

>  <Formula> (985)
C20H19N5Na2O6

>  <MolWeight> (985)
471.3743

>  <Cat> (985)
S1135

>  <Name> (985)
Pemetrexed (LY-231514) disodium

>  <Synonyms> (985)
LY-231514 disodium

>  <Target> (985)
Apoptosis related,Autophagy,DHFR,DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (985)
Disodium salt

>  <CAS> (985)
150399-23-8

>  <URL> (985)
http://selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04122410062D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  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
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (986)
2322

>  <Formula> (986)
C9H12ClF2N3O4

>  <MolWeight> (986)
299.6590864

>  <Cat> (986)
S1149

>  <Name> (986)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (986)
NSC 613327,LY-188011 HCl

>  <Target> (986)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (986)
Hydrochloride

>  <CAS> (986)
122111-03-9

>  <URL> (986)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04122410062D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 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 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (987)
2323

>  <Formula> (987)
C16H15BrClN5O4S

>  <MolWeight> (987)
488.7434

>  <Cat> (987)
S1205

>  <Name> (987)
PIK-75 HCl

>  <Synonyms> (987)
N/A

>  <Target> (987)
DNA-PK,PI3K

>  <Form> (987)
Hydrochloride

>  <CAS> (987)
372196-77-5

>  <URL> (987)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    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
  2  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  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (988)
2324

>  <Formula> (988)
C14H16N4

>  <MolWeight> (988)
240.30364

>  <Cat> (988)
S1211

>  <Name> (988)
Imiquimod (R-837)

>  <Synonyms> (988)
Aldara,R-837, S-26308

>  <Target> (988)
Immunology & Inflammation related

>  <Form> (988)
free base

>  <CAS> (988)
99011-02-6

>  <URL> (988)
http://selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/04122410062D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7347    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7543    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (989)
2325

>  <Formula> (989)
C55H85N17O25S4

>  <MolWeight> (989)
1512.6223

>  <Cat> (989)
S1214

>  <Name> (989)
Bleomycin (NSC125066) sulfate

>  <Synonyms> (989)
Blenoxane,NSC125066

>  <Target> (989)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (989)
Sulfate

>  <CAS> (989)
9041-93-4

>  <URL> (989)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
S1037.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (990)
2327

>  <Formula> (990)
C25H52NO4P

>  <MolWeight> (990)
461.658441

>  <Cat> (990)
S1037

>  <Name> (990)
Perifosine (KRX-0401)

>  <Synonyms> (990)
NSC639966, D21266

>  <Target> (990)
Akt

>  <Form> (990)
free base

>  <CAS> (990)
157716-52-4

>  <URL> (990)
http://selleckchem.com/products/Perifosine.html

$$$$
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    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 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 13  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 21  1  0  0  0  0
M  END
>  <Mol_ID> (991)
2328

>  <Formula> (991)
C20H16N2O4

>  <MolWeight> (991)
348.35204

>  <Cat> (991)
S1288

>  <Name> (991)
Camptothecin (NSC-100880)

>  <Synonyms> (991)
CPT, Campathecin, (S)-(+)-Camptothecin

>  <Target> (991)
ADC Cytotoxin,Apoptosis related,MicroRNA,Topoisomerase

>  <Form> (991)
Free Base

>  <CAS> (991)
7689-03-4

>  <URL> (991)
http://selleckchem.com/products/Camptothecine.html

$$$$
D-glutamine.cdx
csChFnd80/04122410062D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    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
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (992)
2330

>  <Formula> (992)
C5H10N2O3

>  <MolWeight> (992)
146.1445

>  <Cat> (992)
S1893

>  <Name> (992)
D-glutamine

>  <Synonyms> (992)
N/A

>  <Target> (992)
GluR

>  <Form> (992)
free base

>  <CAS> (992)
5959-95-5

>  <URL> (992)
http://selleckchem.com/products/D-glutamine.html

$$$$
Ellagic acid.cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    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
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  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  2  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  6  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  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (993)
2334

>  <Formula> (993)
C14H6O8

>  <MolWeight> (993)
302.19264

>  <Cat> (993)
S1327

>  <Name> (993)
Ellagic acid

>  <Synonyms> (993)
Elagostasine, Gallogen

>  <Target> (993)
Topoisomerase

>  <Form> (993)
free base

>  <CAS> (993)
476-66-4

>  <URL> (993)
http://selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/04122410062D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    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
  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  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  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 18  1  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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 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 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (994)
2338

>  <Formula> (994)
C26H28Cl2N4O4

>  <MolWeight> (994)
531.43092

>  <Cat> (994)
S1353

>  <Name> (994)
Ketoconazole (R 41400)

>  <Synonyms> (994)
R 41400

>  <Target> (994)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (994)
free base

>  <CAS> (994)
65277-42-1

>  <URL> (994)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    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
  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
 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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  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 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (995)
2339

>  <Formula> (995)
C18H11N3O2S

>  <MolWeight> (995)
333.36384

>  <Cat> (995)
S1360

>  <Name> (995)
GSK1059615

>  <Synonyms> (995)
N/A

>  <Target> (995)
mTOR,PI3K

>  <Form> (995)
Free Base

>  <CAS> (995)
958852-01-2

>  <URL> (995)
http://selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04122410062D

 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
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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> (996)
2341

>  <Formula> (996)
C10H17ClN2O4S3

>  <MolWeight> (996)
360.90098

>  <Cat> (996)
S1375

>  <Name> (996)
Dorzolamide HCl

>  <Synonyms> (996)
MK-507 (L-671152) HCl

>  <Target> (996)
Carbonic Anhydrase

>  <Form> (996)
Hydrochloride

>  <CAS> (996)
130693-82-2

>  <URL> (996)
http://selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 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  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (997)
2342

>  <Formula> (997)
C9H13N3O6

>  <MolWeight> (997)
259.21602

>  <Cat> (997)
S1384

>  <Name> (997)
Mizoribine

>  <Synonyms> (997)
Bredinin, NSC 289637,HE 69

>  <Target> (997)
DNA/RNA Synthesis,HCV

>  <Form> (997)
free base

>  <CAS> (997)
50924-49-7

>  <URL> (997)
http://selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/04122410062D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4710    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  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
 12 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 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (998)
2346

>  <Formula> (998)
C17H19FN4O4

>  <MolWeight> (998)
362.3555632

>  <Cat> (998)
S1464

>  <Name> (998)
Marbofloxacin

>  <Synonyms> (998)
N/A

>  <Target> (998)
Topoisomerase

>  <Form> (998)
free base

>  <CAS> (998)
115550-35-1

>  <URL> (998)
http://selleckchem.com/products/Marbofloxacin.html

$$$$

csChFnd80/04122410062D

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.0104    5.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334    4.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4115   12.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   13.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   14.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9454   11.2413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449   15.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0955    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    7.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    7.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5257   10.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   10.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   11.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   12.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   12.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906   12.8821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   13.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   14.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739   14.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205    8.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205   11.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330   10.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    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
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 31  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  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  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (999)
2347

>  <Formula> (999)
C25H33FN6O3S

>  <MolWeight> (999)
516.6313232

>  <Cat> (999)
S1494

>  <Name> (999)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (999)
N/A

>  <Target> (999)
p38 MAPK

>  <Form> (999)
dimesylate

>  <CAS> (999)
862507-23-1

>  <URL> (999)
http://selleckchem.com/products/LY2228820.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    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
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    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 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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
2350

>  <Formula> (1,000)
C16H18FN3O3

>  <MolWeight> (1,000)
319.3308232

>  <Cat> (1,000)
S1509

>  <Name> (1,000)
Norfloxacin

>  <Synonyms> (1,000)
MK-0366

>  <Target> (1,000)
Topoisomerase

>  <Form> (1,000)
free base

>  <CAS> (1,000)
70458-96-7

>  <URL> (1,000)
http://selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/04122410062D

 18 18  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 N   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
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    0.0000    2.7976    0.0000 N   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
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626    4.1927    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
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  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  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,001)
2351

>  <Formula> (1,001)
C8H14N3O6P

>  <MolWeight> (1,001)
279.187021

>  <Cat> (1,001)
S1516

>  <Name> (1,001)
Cidofovir

>  <Synonyms> (1,001)
HPMPC,Vistide,GS 0504

>  <Target> (1,001)
CMV,DNA/RNA Synthesis

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
113852-37-2

>  <URL> (1,001)
http://selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/04122410062D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  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
 12 14  2  0  0  0  0
 11 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
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,002)
2352

>  <Formula> (1,002)
C19H32N2O4

>  <MolWeight> (1,002)
352.46838

>  <Cat> (1,002)
S1518

>  <Name> (1,002)
Ibuprofen Lysine

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
COX

>  <Form> (1,002)
Lysine

>  <CAS> (1,002)
57469-77-9

>  <URL> (1,002)
http://selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/04122410062D

 34 38  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 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    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   10.4802    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,003)
2353

>  <Formula> (1,003)
C23H25ClN8OS

>  <MolWeight> (1,003)
497.0156

>  <Cat> (1,003)
S1519

>  <Name> (1,003)
CCT129202

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Aurora Kinase

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
942947-93-5

>  <URL> (1,003)
http://selleckchem.com/products/CCT129202.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    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  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  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 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
2361

>  <Formula> (1,004)
C9H13N3O5

>  <MolWeight> (1,004)
243.21662

>  <Cat> (1,004)
S1648

>  <Name> (1,004)
Cytarabine (U-19920A)

>  <Synonyms> (1,004)
Cytarabin,Ara-C,Arabinofuranosyl Cytidine,Cytosine ¦Â-D-arabinofuranoside,Cytosine arabinoside,NSC 63878,NSC 287459,U-19920A

>  <Target> (1,004)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (1,004)
free base

>  <CAS> (1,004)
147-94-4

>  <URL> (1,004)
http://selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/04122410062D

  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
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    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
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,005)
2367

>  <Formula> (1,005)
C4H7NaO2

>  <MolWeight> (1,005)
110.08695

>  <Cat> (1,005)
S1999

>  <Name> (1,005)
Sodium butyrate

>  <Synonyms> (1,005)
NaB, Butanoic acid sodium salt

>  <Target> (1,005)
Apoptosis related,Autophagy,HDAC

>  <Form> (1,005)
Sodium Salt

>  <CAS> (1,005)
156-54-7

>  <URL> (1,005)
http://selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/04122410062D

  7  6  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
    3.6415    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   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
    1.2124    0.0000    0.0000 O   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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  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,006)
2369

>  <Formula> (1,006)
C2H7NO3S

>  <MolWeight> (1,006)
125.14688

>  <Cat> (1,006)
S2008

>  <Name> (1,006)
Taurine

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Others

>  <Form> (1,006)
free base

>  <CAS> (1,006)
107-35-7

>  <URL> (1,006)
http://selleckchem.com/products/Taurine.html

$$$$
Fudosteine.cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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  1  6  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
  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
M  END
>  <Mol_ID> (1,007)
2371

>  <Formula> (1,007)
C6H13NO3S

>  <MolWeight> (1,007)
179.23732

>  <Cat> (1,007)
S2129

>  <Name> (1,007)
Fudosteine

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Others

>  <Form> (1,007)
free base

>  <CAS> (1,007)
13189-98-5

>  <URL> (1,007)
http://selleckchem.com/products/Fudosteine.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    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
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 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  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,008)
2376

>  <Formula> (1,008)
C15H18N2O

>  <MolWeight> (1,008)
242.31622

>  <Cat> (1,008)
S2251

>  <Name> (1,008)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
AChR,GluR

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
102518-79-6

>  <URL> (1,008)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 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 15  1  0  0  0  0
 19 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
M  END
>  <Mol_ID> (1,009)
2378

>  <Formula> (1,009)
C24H30ClNO3

>  <MolWeight> (1,009)
415.9529

>  <Cat> (1,009)
S2462

>  <Name> (1,009)
Donepezil HCl

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
AChR

>  <Form> (1,009)
Hydrochloride

>  <CAS> (1,009)
120011-70-3

>  <URL> (1,009)
http://selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/04122410062D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  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
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
2379

>  <Formula> (1,010)
C35H38Cl2N8O4

>  <MolWeight> (1,010)
705.63342

>  <Cat> (1,010)
S2476

>  <Name> (1,010)
Itraconazole?(R 51211)

>  <Synonyms> (1,010)
R 51211

>  <Target> (1,010)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (1,010)
free base

>  <CAS> (1,010)
84625-61-6

>  <URL> (1,010)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/04122410062D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
2381

>  <Formula> (1,011)
C13H23NO7S

>  <MolWeight> (1,011)
337.38922

>  <Cat> (1,011)
S2507

>  <Name> (1,011)
Salbutamol Sulfate

>  <Synonyms> (1,011)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,011)
Adrenergic Receptor

>  <Form> (1,011)
Sulfate

>  <CAS> (1,011)
51022-70-9

>  <URL> (1,011)
http://selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Nxy-059.cdx
csChFnd80/04122410062D

 23 21  0  0  0  0  0  0  0  0999 V2000
    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 C   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 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,012)
2385

>  <Formula> (1,012)
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>  <MolWeight> (1,012)
381.33296

>  <Cat> (1,012)
S6002

>  <Name> (1,012)
Disufenton sodium

>  <Synonyms> (1,012)
NXY-059, Cerovive

>  <Target> (1,012)
Others

>  <Form> (1,012)
Disodium salt

>  <CAS> (1,012)
168021-79-2

>  <URL> (1,012)
http://selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,013)
2387

>  <Formula> (1,013)
C19H12F4N4O2

>  <MolWeight> (1,013)
404.3177928

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S6005

>  <Name> (1,013)
VX-702

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
p38 MAPK

>  <Form> (1,013)
free base

>  <CAS> (1,013)
745833-23-2

>  <URL> (1,013)
http://selleckchem.com/products/VX-702.html

$$$$
Ketanserin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,014)
2389

>  <Formula> (1,014)
C22H22FN3O3

>  <MolWeight> (1,014)
395.4267832

>  <Cat> (1,014)
S2232

>  <Name> (1,014)
Ketanserin

>  <Synonyms> (1,014)
R41468, Ketanserinum

>  <Target> (1,014)
5-HT Receptor

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
74050-98-9

>  <URL> (1,014)
http://selleckchem.com/products/Ketanserin-Vulketan-Gel.html

$$$$
PK-1587.cdx
csChFnd80/04122410062D

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>  <Cat> (1,015)
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Gedatolisib (PKI-587)

>  <Synonyms> (1,015)
PF-05212384

>  <Target> (1,015)
mTOR,PI3K

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
1197160-78-3

>  <URL> (1,015)
http://selleckchem.com/products/pki587.html

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Taladegib (LY2940680)

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N/A

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Hedgehog/Smoothened

>  <Form> (1,016)
free base

>  <CAS> (1,016)
1258861-20-9

>  <URL> (1,016)
http://selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,017)
2396

>  <Formula> (1,017)
C25H19NO3S

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413.48826

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S2638

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NU7441 (KU-57788)

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (1,017)
free base

>  <CAS> (1,017)
503468-95-9

>  <URL> (1,017)
http://selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,018)
2397

>  <Formula> (1,018)
C15H18BrN7

>  <MolWeight> (1,018)
376.25432

>  <Cat> (1,018)
S2735

>  <Name> (1,018)
MK-8776 (SCH 900776)

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
CDK,Chk

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
891494-63-6

>  <URL> (1,018)
http://selleckchem.com/products/sch-900776.html

$$$$
Adenine sulfate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,019)
2398

>  <Formula> (1,019)
C10H12N10O4S

>  <MolWeight> (1,019)
368.33188

>  <Cat> (1,019)
S1982

>  <Name> (1,019)
Adenine sulfate

>  <Synonyms> (1,019)
Adenine hemisulfate

>  <Target> (1,019)
DNA/RNA Synthesis

>  <Form> (1,019)
Sulfate

>  <CAS> (1,019)
321-30-2

>  <URL> (1,019)
http://selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/04122410062D

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    4.2403    7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    7.5280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    4.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.9813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269    4.8162    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.7270    4.8162    0.0000 Na  0  3  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
  5  6  1  6  0  0  0
  2  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  6 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
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 22  1  0  0  0  0
  7 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  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
2399

>  <Formula> (1,020)
C10H14N5Na2O13P3

>  <MolWeight> (1,020)
551.144683

>  <Cat> (1,020)
S1985

>  <Name> (1,020)
ATP disodium

>  <Synonyms> (1,020)
Adenosine-Triphosphate disodium, ATP disodium salt, Adenosine 5'-triphosphate

>  <Target> (1,020)
Others

>  <Form> (1,020)
Disodium Salt

>  <CAS> (1,020)
987-65-5

>  <URL> (1,020)
http://selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04122410062D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    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
  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
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 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
M  END
>  <Mol_ID> (1,021)
2401

>  <Formula> (1,021)
C12H20ClN3O

>  <MolWeight> (1,021)
257.7597

>  <Cat> (1,021)
S1995

>  <Name> (1,021)
Procarbazine HCl

>  <Synonyms> (1,021)
NSC-77213 HCl

>  <Target> (1,021)
DNA/RNA Synthesis

>  <Form> (1,021)
Hydrochloride

>  <CAS> (1,021)
366-70-1

>  <URL> (1,021)
http://selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/04122410062D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  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 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 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
 17 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  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
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
2404

>  <Formula> (1,022)
C23H14Na2O11

>  <MolWeight> (1,022)
512.3302

>  <Cat> (1,022)
S1911

>  <Name> (1,022)
Disodium Cromoglycate

>  <Synonyms> (1,022)
Gynazole ,FPL 670 (Cromolyn) Disodium,Cromolyn sodium

>  <Target> (1,022)
Calcium Channel

>  <Form> (1,022)
Disodium Salt

>  <CAS> (1,022)
15826-37-6

>  <URL> (1,022)
http://selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 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  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,023)
2407

>  <Formula> (1,023)
C16H12FN3O3

>  <MolWeight> (1,023)
313.2831832

>  <Cat> (1,023)
S1837

>  <Name> (1,023)
Flubendazole

>  <Synonyms> (1,023)
Flumoxanal, NSC 313680

>  <Target> (1,023)
Autophagy,Parasite

>  <Form> (1,023)
free base

>  <CAS> (1,023)
31430-15-6

>  <URL> (1,023)
http://selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Lornoxicam.cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    2.6124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  2  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  2  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,024)
2412

>  <Formula> (1,024)
C13H10ClN3O4S2

>  <MolWeight> (1,024)
371.8192

>  <Cat> (1,024)
S2047

>  <Name> (1,024)
Lornoxicam

>  <Synonyms> (1,024)
Chlortenoxicam

>  <Target> (1,024)
COX

>  <Form> (1,024)
free base

>  <CAS> (1,024)
70374-39-9

>  <URL> (1,024)
http://selleckchem.com/products/lornoxicam-xefo.html

$$$$
CCT137690.cdx
csChFnd80/04122410062D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1243243-89-1

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csChFnd80/04122410062D

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    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    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
  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  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
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  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 26  1  0  0  0  0
 29 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
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
2423

>  <Formula> (1,030)
C26H24N6O4S

>  <MolWeight> (1,030)
516.57156

>  <Cat> (1,030)
S4236

>  <Name> (1,030)
Proflavine Hemisulfate

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
Anti-infection,DNA/RNA Synthesis

>  <Form> (1,030)
Sulfate

>  <CAS> (1,030)
1811-28-5

>  <URL> (1,030)
http://selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/04122410062D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  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  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,031)
2424

>  <Formula> (1,031)
C6H10NaO6

>  <MolWeight> (1,031)
201.12977

>  <Cat> (1,031)
S4245

>  <Name> (1,031)
Sodium ascorbate

>  <Synonyms> (1,031)
Sodium Vitamin C

>  <Target> (1,031)
Vitamin

>  <Form> (1,031)
Sodium Salt

>  <CAS> (1,031)
134-03-2

>  <URL> (1,031)
http://selleckchem.com/products/sodium-ascorbate.html

$$$$
Colistin sulfate.cdx
csChFnd80/04122410062D

187182  0  0  0  0  0  0  0  0999 V2000
   18.8613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9661   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   25.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   26.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0661   24.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   22.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   21.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   25.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   25.2958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0613   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0613   24.0834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6613   24.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   26.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   27.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5661   27.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   28.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   30.1456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.4661   28.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   30.1456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   30.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   31.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661   32.5705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   34.9953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   36.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1661   37.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8661   38.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   33.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7661   32.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9661   34.9953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   27.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   26.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7613   22.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6277   35.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4065   35.7166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8312   35.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887   37.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5922   37.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675   37.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2030   35.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818   35.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   34.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6010   37.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   33.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5571   35.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394   37.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   37.7396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   32.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   33.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104   31.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069   30.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   29.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   28.6250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   29.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390   27.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0355   26.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   34.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   33.7829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8661   36.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5661   32.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661   31.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   31.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4661   33.7829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   31.4005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   30.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6905   32.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2905   31.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0905   31.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   26.7176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   25.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9100   28.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5100   26.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3100   26.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   23.1322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   21.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9832   24.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5832   23.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3832   23.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   20.0590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   18.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   21.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6564   20.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4564   20.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   16.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   15.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0564   18.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6564   16.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4564   16.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2271    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6320    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3320    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7320    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Colistin Sulfate

>  <Synonyms> (1,032)
Polymixin E Sulfate

>  <Target> (1,032)
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Sulfate

>  <CAS> (1,032)
1264-72-8

>  <URL> (1,032)
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DBeQ

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p97

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free base

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177355-84-9

>  <URL> (1,033)
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  1  3  1  0  0  0  0
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  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  1  0  0  0
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M  END
>  <Mol_ID> (1,034)
2430

>  <Formula> (1,034)
C15H27N5O5

>  <MolWeight> (1,034)
357.40538

>  <Cat> (1,034)
S7379

>  <Name> (1,034)
E-64

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (1,034)
free base

>  <CAS> (1,034)
66701-25-5

>  <URL> (1,034)
http://selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/04122410062D

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    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,035)
2431

>  <Formula> (1,035)
C17H13N3O7

>  <MolWeight> (1,035)
371.30102

>  <Cat> (1,035)
S7129

>  <Name> (1,035)
PYR-41

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Apoptosis related,E1 Activating

>  <Form> (1,035)
free base

>  <CAS> (1,035)
418805-02-4

>  <URL> (1,035)
http://selleckchem.com/products/pyr-41.html

$$$$
CPI-169.cdx
csChFnd80/04122410062D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,036)
2432

>  <Formula> (1,036)
C27H36N4O5S

>  <MolWeight> (1,036)
528.66354

>  <Cat> (1,036)
S7616

>  <Name> (1,036)
CPI-169

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
EZH1/2,Histone Methyltransferase

>  <Form> (1,036)
free base

>  <CAS> (1,036)
1450655-76-1

>  <URL> (1,036)
http://selleckchem.com/products/cpi-169.html

$$$$
BI-847325.cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,037)
2434

>  <Formula> (1,037)
C29H28N4O2

>  <MolWeight> (1,037)
464.55822

>  <Cat> (1,037)
S7843

>  <Name> (1,037)
BI-847325

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Aurora Kinase,MEK

>  <Form> (1,037)
free base

>  <CAS> (1,037)
1207293-36-4

>  <URL> (1,037)
http://selleckchem.com/products/bi-847325.html

$$$$
Xanthohumol.cdx
csChFnd80/04122410062D

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    8.4997    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,038)
2436

>  <Formula> (1,038)
C21H22O5

>  <MolWeight> (1,038)
354.39638

>  <Cat> (1,038)
S7889

>  <Name> (1,038)
Xanthohumol

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
Acyltransferase,Apoptosis related,CMV,COX

>  <Form> (1,038)
free base

>  <CAS> (1,038)
6754-58-1

>  <URL> (1,038)
http://selleckchem.com/products/xanthohumol.html

$$$$
AZD3839.cdx
csChFnd80/04122410062D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.1436    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    3.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    5.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    6.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9000    5.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3561    7.5699    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2523    3.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9669    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9569    2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    4.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5644    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2121    7.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 18 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,039)
2437

>  <Formula> (1,039)
C24H16F3N5

>  <MolWeight> (1,039)
431.4125496

>  <Cat> (1,039)
S7731

>  <Name> (1,039)
AZD3839

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
BACE

>  <Form> (1,039)
free base

>  <CAS> (1,039)
1227163-84-9

>  <URL> (1,039)
http://selleckchem.com/products/azd3839.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/04122410062D

 36 37  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  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
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    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
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    8.6019    4.6326    0.0000 C   0  0  2  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
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    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 26  1  6  0  0  0
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 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,040)
2441

>  <Formula> (1,040)
C22H28FNa2O8P

>  <MolWeight> (1,040)
516.4046242

>  <Cat> (1,040)
S4028

>  <Name> (1,040)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,040)
Dexamethasone?21-phosphate disodium salt

>  <Target> (1,040)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (1,040)
Disodium salt

>  <CAS> (1,040)
55203-24-2

>  <URL> (1,040)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/04122410062D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1245    7.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
2446

>  <Formula> (1,041)
C21H14N2Na2O9S2

>  <MolWeight> (1,041)
548.4534

>  <Cat> (1,041)
S7884

>  <Name> (1,041)
AMI-1

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Histone Methyltransferase,PRMT

>  <Form> (1,041)
disodium salt

>  <CAS> (1,041)
20324-87-2

>  <URL> (1,041)
http://selleckchem.com/products/ami-1.html

$$$$
AZD8186.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8340    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4736    7.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    8.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    6.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    8.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   10.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.0035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    6.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 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
 15 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
2451

>  <Formula> (1,042)
C24H25F2N3O4

>  <MolWeight> (1,042)
457.4698064

>  <Cat> (1,042)
S7694

>  <Name> (1,042)
AZD8186

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
PI3K

>  <Form> (1,042)
free base

>  <CAS> (1,042)
1627494-13-6

>  <URL> (1,042)
http://selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    3.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6340    3.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3365    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    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
  5  6  1  0  0  0  0
  1  6  2  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 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
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,043)
2452

>  <Formula> (1,043)
C18H23N5NaO8P

>  <MolWeight> (1,043)
491.367451

>  <Cat> (1,043)
S7858

>  <Name> (1,043)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,043)
dbcAMP

>  <Target> (1,043)
PDE,PKA

>  <Form> (1,043)
sodium salt

>  <CAS> (1,043)
16980-89-5

>  <URL> (1,043)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    0.0000 Br  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,044)
2455

>  <Formula> (1,044)
C10H10BrN5NaO6P

>  <MolWeight> (1,044)
430.083831

>  <Cat> (1,044)
S7857

>  <Name> (1,044)
8-Bromo-cAMP

>  <Synonyms> (1,044)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (1,044)
PKA

>  <Form> (1,044)
sodium salt

>  <CAS> (1,044)
76939-46-3

>  <URL> (1,044)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    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
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.9077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    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
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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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  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 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,045)
2458

>  <Formula> (1,045)
C28H29Cl2N3OS

>  <MolWeight> (1,045)
526.52036

>  <Cat> (1,045)
S7779

>  <Name> (1,045)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Hedgehog/Smoothened

>  <Form> (1,045)
Hydrochloride

>  <CAS> (1,045)
2095432-58-7

>  <URL> (1,045)
http://selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TH287.cdx
csChFnd80/04122410062D

 17 18  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 N   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 N   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
    1.2124    0.0000    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
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MTH1,NUDIX

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1609960-30-6

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http://selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/04122410062D

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>  <Name> (1,047)
GSK503

>  <Synonyms> (1,047)
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>  <Target> (1,047)
EZH1/2,Histone Methyltransferase

>  <Form> (1,047)
free base

>  <CAS> (1,047)
1346572-63-1

>  <URL> (1,047)
http://selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/04122410062D

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Oltipraz

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Nrf2

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free base

>  <CAS> (1,048)
64224-21-1

>  <URL> (1,048)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/04122410062D

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C28H32O6

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464.55008

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S7259

>  <Name> (1,049)
FLLL32

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
IFN,Interleukins,JAK

>  <Form> (1,049)
free base

>  <CAS> (1,049)
1226895-15-3

>  <URL> (1,049)
http://selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,050)
2465

>  <Formula> (1,050)
C9H11BrN2O5

>  <MolWeight> (1,050)
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Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,050)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (1,050)
DNA/RNA Synthesis

>  <Form> (1,050)
free base

>  <CAS> (1,050)
59-14-3

>  <URL> (1,050)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,051)
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>  <Formula> (1,051)
C5H6Na2O5

>  <MolWeight> (1,051)
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>  <Cat> (1,051)
S7873

>  <Name> (1,051)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,051)
D-¦Á-Hydroxyglutaric acid disodium

>  <Target> (1,051)
ROS

>  <Form> (1,051)
disodium salt

>  <CAS> (1,051)
103404-90-6

>  <URL> (1,051)
http://selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,052)
2467

>  <Formula> (1,052)
C26H44NNaO6S

>  <MolWeight> (1,052)
521.68543

>  <Cat> (1,052)
S7896

>  <Name> (1,052)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Anti-infection

>  <Form> (1,052)
sodium salt

>  <CAS> (1,052)
35807-85-3

>  <URL> (1,052)
http://selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,053)
2468

>  <Formula> (1,053)
C24H28N8O2

>  <MolWeight> (1,053)
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>  <Cat> (1,053)
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>  <Name> (1,053)
Taselisib (GDC 0032)

>  <Synonyms> (1,053)
RG7604

>  <Target> (1,053)
PI3K

>  <Form> (1,053)
free base

>  <CAS> (1,053)
1282512-48-4

>  <URL> (1,053)
http://selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/04122410062D

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>  <Formula> (1,054)
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>  <Cat> (1,054)
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>  <Name> (1,054)
CPI-360

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
EZH1/2,Histone Methyltransferase

>  <Form> (1,054)
free base

>  <CAS> (1,054)
1802175-06-9

>  <URL> (1,054)
http://selleckchem.com/products/cpi-360.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/04122410062D

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  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 10  1  0  0  0  0
  6 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  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,055)
2471

>  <Formula> (1,055)
C11H10N2O2S

>  <MolWeight> (1,055)
234.2743

>  <Cat> (1,055)
S7914

>  <Name> (1,055)
Isoxazole 9 (ISX-9)

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (1,055)
free base

>  <CAS> (1,055)
832115-62-5

>  <URL> (1,055)
http://selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/04122410062D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    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  1  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  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
 28 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
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,056)
2472

>  <Formula> (1,056)
C25H32O13

>  <MolWeight> (1,056)
540.51378

>  <Cat> (1,056)
S7867

>  <Name> (1,056)
Oleuropein

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (1,056)
free base

>  <CAS> (1,056)
32619-42-4

>  <URL> (1,056)
http://selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/04122410062D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.0193    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4442    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6566    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2939    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5063    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494    7.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   11.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6247    9.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.2156    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  1  1  0  0  0  0
  1  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
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
  1 16  1  1  0  0  0
  8 17  2  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  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
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
2473

>  <Formula> (1,057)
C39H67N5O7

>  <MolWeight> (1,057)
717.97858

>  <Cat> (1,057)
S7721

>  <Name> (1,057)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,057)
SGD-1010

>  <Target> (1,057)
ADC Cytotoxin,Microtubule Associated

>  <Form> (1,057)
free base

>  <CAS> (1,057)
474645-27-7

>  <URL> (1,057)
http://selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Vidofludimus .cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.7544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    0.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.8497    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  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
  4 18  1  0  0  0  0
  6 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
2475

>  <Formula> (1,058)
C20H18FNO4

>  <MolWeight> (1,058)
355.3596232

>  <Cat> (1,058)
S7262

>  <Name> (1,058)
Vidofludimus

>  <Synonyms> (1,058)
SC12267, 4SC-101

>  <Target> (1,058)
COVID-19,Dehydrogenase

>  <Form> (1,058)
free base

>  <CAS> (1,058)
717824-30-1

>  <URL> (1,058)
http://selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/04122410062D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,059)
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>  <MolWeight> (1,059)
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>  <Cat> (1,059)
S8018

>  <Name> (1,059)
Nirogacestat (PF-03084014)

>  <Synonyms> (1,059)
PF-3084014

>  <Target> (1,059)
Apoptosis related,Secretase

>  <Form> (1,059)
free base

>  <CAS> (1,059)
1290543-63-3

>  <URL> (1,059)
http://selleckchem.com/products/pf-03084014-pf-3084014.html

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GSK2801.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,060)
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>  <Formula> (1,060)
C20H21NO4S

>  <MolWeight> (1,060)
371.45004

>  <Cat> (1,060)
S7231

>  <Name> (1,060)
GSK2801

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Epigenetic Reader Domain

>  <Form> (1,060)
free base

>  <CAS> (1,060)
1619994-68-1

>  <URL> (1,060)
http://selleckchem.com/products/gsk2801.html

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SBI-0206965.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,061)
2480

>  <Formula> (1,061)
C21H21BrN4O5

>  <MolWeight> (1,061)
489.31924

>  <Cat> (1,061)
S7885

>  <Name> (1,061)
SBI-0206965

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Apoptosis related,Autophagy,ULK

>  <Form> (1,061)
free base

>  <CAS> (1,061)
1884220-36-3

>  <URL> (1,061)
http://selleckchem.com/products/sbi-0206965.html

$$$$
SB239063.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,062)
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>  <Formula> (1,062)
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>  <MolWeight> (1,062)
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>  <Cat> (1,062)
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>  <Synonyms> (1,062)
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>  <Target> (1,062)
p38 MAPK

>  <Form> (1,062)
free base

>  <CAS> (1,062)
193551-21-2

>  <URL> (1,062)
http://selleckchem.com/products/sb239063.html

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csChFnd80/04122410062D

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>  <Synonyms> (1,063)
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>  <Target> (1,063)
ATM/ATR

>  <Form> (1,063)
free base

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>  <Target> (1,064)
Proteasome

>  <Form> (1,064)
free base

>  <CAS> (1,064)
1624602-30-7

>  <URL> (1,064)
http://selleckchem.com/products/vr23.html

$$$$
ONC201.cdx
csChFnd80/04122410062D

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>  <Formula> (1,065)
C24H26N4O

>  <MolWeight> (1,065)
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>  <Synonyms> (1,065)
ONC201

>  <Target> (1,065)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (1,065)
free base

>  <CAS> (1,065)
1616632-77-9

>  <URL> (1,065)
http://selleckchem.com/products/tic-10.html

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Akti-1.cdx
csChFnd80/04122410062D

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2491

>  <Formula> (1,066)
C34H29N7O

>  <MolWeight> (1,066)
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>  <Cat> (1,066)
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>  <Name> (1,066)
Akti-1/2

>  <Synonyms> (1,066)
Akt Inhibitor VIII

>  <Target> (1,066)
Akt,Apoptosis related

>  <Form> (1,066)
free base

>  <CAS> (1,066)
612847-09-3

>  <URL> (1,066)
http://selleckchem.com/products/akti-1-2.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/04122410062D

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    4.7699    9.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   10.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    9.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    8.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    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  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
 10 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 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 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 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
2500

>  <Formula> (1,071)
C20H22ClN7O

>  <MolWeight> (1,071)
411.88798

>  <Cat> (1,071)
S8666

>  <Name> (1,071)
Elimusertib (BAY-1895344) hydrochloride

>  <Synonyms> (1,071)
BAY-1895344 HCl

>  <Target> (1,071)
ATM/ATR

>  <Form> (1,071)
hydrochloride

>  <CAS> (1,071)
1876467-74-1(free base)

>  <URL> (1,071)
https://www.selleckchem.com/products/bay-1895344-hcl.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  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  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
2501

>  <Formula> (1,072)
C21H25ClN2O2

>  <MolWeight> (1,072)
372.8884

>  <Cat> (1,072)
S8483

>  <Name> (1,072)
CBL0137 HCl

>  <Synonyms> (1,072)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (1,072)
NF-¦ÊB,p53

>  <Form> (1,072)
HCl

>  <CAS> (1,072)
1197397-89-9

>  <URL> (1,072)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/04122410062D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,073)
2502

>  <Formula> (1,073)
R

>  <Cat> (1,073)
S5104

>  <Name> (1,073)
Tea polyphenol

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <CAS> (1,073)
84650-60-2

>  <URL> (1,073)
http://selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/04122410062D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    7.2746    2.1000    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
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
   16.9741    2.1000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
   19.3990    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  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
2504

>  <Formula> (1,074)
C20H40O

>  <MolWeight> (1,074)
296.531

>  <Cat> (1,074)
S5121

>  <Name> (1,074)
Phytol

>  <Synonyms> (1,074)
Trans-Phytol

>  <Target> (1,074)
PPAR

>  <Form> (1,074)
free base

>  <CAS> (1,074)
150-86-7

>  <URL> (1,074)
http://selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04122410062D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,075)
2507

>  <Formula> (1,075)
C8H16O2

>  <MolWeight> (1,075)
144.21144

>  <Cat> (1,075)
S3944

>  <Name> (1,075)
Valproic acid (VPA)

>  <Synonyms> (1,075)
2-Propylvaleric Acid, Valproate

>  <Target> (1,075)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (1,075)
free base

>  <CAS> (1,075)
99-66-1

>  <URL> (1,075)
http://selleckchem.com/products/valproic-acid.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    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
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
2510

>  <Formula> (1,076)
C8H8O3

>  <MolWeight> (1,076)
152.14732

>  <Cat> (1,076)
S3756

>  <Name> (1,076)
Methyl salicylate

>  <Synonyms> (1,076)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,076)
TRP Channel

>  <Form> (1,076)
free base

>  <CAS> (1,076)
119-36-8

>  <URL> (1,076)
http://selleckchem.com/products/methyl-salicylate.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/04122410062D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  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
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  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
    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  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    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    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,077)
2516

>  <Formula> (1,077)
C54H83NaO23

>  <MolWeight> (1,077)
1123.21279

>  <Cat> (1,077)
S3770

>  <Name> (1,077)
Sodium Aescinate

>  <Synonyms> (1,077)
Escin sodium salt

>  <Target> (1,077)
NF-¦ÊB

>  <Form> (1,077)
sodium salt

>  <CAS> (1,077)
20977-05-3

>  <URL> (1,077)
http://selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04122410062D

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    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    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
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,078)
2518

>  <Formula> (1,078)
C10H14O

>  <MolWeight> (1,078)
150.21756

>  <Cat> (1,078)
S3788

>  <Name> (1,078)
Carvacrol

>  <Synonyms> (1,078)
cymophenol

>  <Target> (1,078)
AChR

>  <Form> (1,078)
free base

>  <CAS> (1,078)
499-75-2

>  <URL> (1,078)
http://selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/04122410062D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0998    0.0000 C   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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  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
2521

>  <Formula> (1,079)
C6H13NO2

>  <MolWeight> (1,079)
131.17292

>  <Cat> (1,079)
S3753

>  <Name> (1,079)
L-Leucine

>  <Synonyms> (1,079)
(S)-Leucine, Leu

>  <Target> (1,079)
mTOR

>  <Form> (1,079)
free base

>  <CAS> (1,079)
61-90-5

>  <URL> (1,079)
http://selleckchem.com/products/l-leucine.html

$$$$
S3860 Allicin.cdx
csChFnd80/04122410062D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5877    0.5768    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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  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,080)
2523

>  <Formula> (1,080)
C6H10OS2

>  <MolWeight> (1,080)
162.273

>  <Cat> (1,080)
S3860

>  <Name> (1,080)
Allicin

>  <Synonyms> (1,080)
diallyl thiosulfinate

>  <Target> (1,080)
Fungal

>  <Form> (1,080)
free base

>  <CAS> (1,080)
539-86-6

>  <URL> (1,080)
http://selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/04122410062D

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    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,081)
2524

>  <Formula> (1,081)
C16H30O

>  <MolWeight> (1,081)
238.4088

>  <Cat> (1,081)
S3871

>  <Name> (1,081)
Muscone

>  <Synonyms> (1,081)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,081)
Immunology & Inflammation related,Interleukins,NF-¦ÊB,NLRP3,TNF-alpha

>  <Form> (1,081)
free base

>  <CAS> (1,081)
541-91-3

>  <URL> (1,081)
http://selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/04122410062D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
2526

>  <Formula> (1,082)
C30H26O13

>  <MolWeight> (1,082)
594.51964

>  <Cat> (1,082)
S5105

>  <Name> (1,082)
Proanthocyanidins

>  <Synonyms> (1,082)
condensed tannins

>  <Target> (1,082)
Bacterial

>  <Form> (1,082)
free base

>  <CAS> (1,082)
20347-71-1

>  <URL> (1,082)
http://selleckchem.com/products/proanthocyanidins.html

$$$$
S3891 Vincamine.cdx
csChFnd80/04122410062D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
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  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
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  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
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  9 19  2  0  0  0  0
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 14 22  1  0  0  0  0
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 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,083)
2529

>  <Formula> (1,083)
C21H26N2O3

>  <MolWeight> (1,083)
354.44274

>  <Cat> (1,083)
S3891

>  <Name> (1,083)
Vincamine

>  <Synonyms> (1,083)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,083)
Others

>  <Form> (1,083)
free base

>  <CAS> (1,083)
1617-90-9

>  <URL> (1,083)
http://selleckchem.com/products/vincamine.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/04122410062D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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
    8.4870    0.7000    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
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 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,084)
2532

>  <Formula> (1,084)
C18H24O

>  <MolWeight> (1,084)
256.38256

>  <Cat> (1,084)
S3813

>  <Name> (1,084)
Bakuchiol

>  <Synonyms> (1,084)
(S)-(+)-Bakuchiol

>  <Target> (1,084)
Immunology & Inflammation related

>  <Form> (1,084)
free base

>  <CAS> (1,084)
10309-37-2

>  <URL> (1,084)
http://selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/04122410062D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    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
    1.2124    7.0000    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
    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
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  7  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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 19  8  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
2533

>  <Formula> (1,085)
C27H30N4O3

>  <MolWeight> (1,085)
458.5521

>  <Cat> (1,085)
S8495

>  <Name> (1,085)
WT161

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
Apoptosis related,HDAC

>  <Form> (1,085)
free base

>  <CAS> (1,085)
1206731-57-8

>  <URL> (1,085)
http://selleckchem.com/products/wt161.html

$$$$
Bromosporine.cdx
csChFnd80/04122410062D

 28 30  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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1619994-69-2

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71555-25-4

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EPZ005687.cdx
csChFnd80/04122410062D

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1396772-26-1

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purmorphamine.cdx
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>  <Formula> (1,091)
C31H32N6O2

>  <MolWeight> (1,091)
520.62478

>  <Cat> (1,091)
S3042

>  <Name> (1,091)
Purmorphamine

>  <Synonyms> (1,091)
Shh Signaling Antagonist VI

>  <Target> (1,091)
Autophagy,Hedgehog/Smoothened

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
483367-10-8

>  <URL> (1,091)
http://selleckchem.com/products/purmorphamine.html

$$$$
brefeldin A.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,092)
2554

>  <Formula> (1,092)
C16H24O4

>  <MolWeight> (1,092)
280.35936

>  <Cat> (1,092)
S7046

>  <Name> (1,092)
Brefeldin A

>  <Synonyms> (1,092)
BFA, Cyanein, Decumbin

>  <Target> (1,092)
Antibiotics,Apoptosis related,ATPase,Autophagy,CRISPR/Cas9,Mitophagy

>  <Form> (1,092)
free base

>  <CAS> (1,092)
20350-15-6

>  <URL> (1,092)
http://selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,093)
2556

>  <Formula> (1,093)
C25H34N8O

>  <MolWeight> (1,093)
462.59046

>  <Cat> (1,093)
S7087

>  <Name> (1,093)
GSK2334470

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
PDPK1

>  <Form> (1,093)
free base

>  <CAS> (1,093)
1227911-45-6

>  <URL> (1,093)
http://selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,094)
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>  <Formula> (1,094)
C24H26N4O

>  <MolWeight> (1,094)
386.48944

>  <Cat> (1,094)
S7127

>  <Name> (1,094)
TIC10 Analogue

>  <Target> (1,094)
Akt

>  <Form> (1,094)
free base

>  <CAS> (1,094)
41276-02-2

>  <URL> (1,094)
http://selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/04122410062D

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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
2559

>  <Formula> (1,095)
C22H22ClN5O2

>  <MolWeight> (1,095)
423.89538

>  <Cat> (1,095)
S7189

>  <Name> (1,095)
Molibresib (I-BET-762)

>  <Synonyms> (1,095)
GSK525762, GSK525762A

>  <Target> (1,095)
Epigenetic Reader Domain

>  <Form> (1,095)
free base

>  <CAS> (1,095)
1260907-17-2

>  <URL> (1,095)
http://selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 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 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
2560

>  <Formula> (1,096)
C16H10BrN3O2

>  <MolWeight> (1,096)
356.1735

>  <Cat> (1,096)
S7198

>  <Name> (1,096)
BIO

>  <Synonyms> (1,096)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime, 6-Bromoindirubin-3'-oxime, MLS 2052

>  <Target> (1,096)
Apoptosis related,CDK,GSK-3,JAK

>  <Form> (1,096)
free base

>  <CAS> (1,096)
667463-62-9

>  <URL> (1,096)
http://selleckchem.com/products/bio.html

$$$$

csChFnd80/04122410062D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5169    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2193    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  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
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
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 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
2561

>  <Formula> (1,097)
C18H19Na2O8P

>  <MolWeight> (1,097)
440.291961

>  <Cat> (1,097)
S7204

>  <Name> (1,097)
Fosbretabulin (Combretastatin A4 Phosphate (CA4P)) Disodium

>  <Synonyms> (1,097)
CA 4DP

>  <Target> (1,097)
Apoptosis related,Microtubule Associated

>  <Form> (1,097)
Disodium salt

>  <CAS> (1,097)
168555-66-6

>  <URL> (1,097)
http://selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-disodium-ca4p-disodium.html

$$$$
Thiamet G.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  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
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  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
    6.1812    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    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
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
2562

>  <Formula> (1,098)
C9H16N2O4S

>  <MolWeight> (1,098)
248.29934

>  <Cat> (1,098)
S7213

>  <Name> (1,098)
Thiamet G

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
OGA

>  <Form> (1,098)
free base

>  <CAS> (1,098)
1009816-48-1

>  <URL> (1,098)
http://selleckchem.com/products/thiamet-g.html

$$$$
OAC1.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    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> (1,099)
2563

>  <Formula> (1,099)
C14H11N3O

>  <MolWeight> (1,099)
237.25664

>  <Cat> (1,099)
S7217

>  <Name> (1,099)
OAC1

>  <Synonyms> (1,099)
BAS 00287861

>  <Target> (1,099)
OCT

>  <Form> (1,099)
free base

>  <CAS> (1,099)
300586-90-7

>  <URL> (1,099)
http://selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,100)
2564

>  <Formula> (1,100)
C17H13N5

>  <MolWeight> (1,100)
287.31862

>  <Cat> (1,100)
S7223

>  <Name> (1,100)
RepSox (E-616452)

>  <Synonyms> (1,100)
SJN 2511,ALK5 Inhibitor II

>  <Target> (1,100)
TGF-beta/Smad

>  <Form> (1,100)
free base

>  <CAS> (1,100)
446859-33-2

>  <URL> (1,100)
http://selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    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> (1,101)
2565

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C21H19FN4O

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RGFP966

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N/A

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HDAC

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free base

>  <CAS> (1,101)
1396841-57-8

>  <URL> (1,101)
http://selleckchem.com/products/rgfp966.html

$$$$
AZD2858.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,102)
2567

>  <Formula> (1,102)
C21H23N7O3S

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S7253

>  <Name> (1,102)
AZD2858

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N/A

>  <Target> (1,102)
GSK-3

>  <Form> (1,102)
free base

>  <CAS> (1,102)
486424-20-8

>  <URL> (1,102)
http://selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,103)
2568

>  <Formula> (1,103)
C15H14O3

>  <MolWeight> (1,103)
242.26986

>  <Cat> (1,103)
S7261

>  <Name> (1,103)
Beta-Lapachone

>  <Synonyms> (1,103)
¦Â-Lapachone, ARQ-501

>  <Target> (1,103)
Topoisomerase

>  <Form> (1,103)
free base

>  <CAS> (1,103)
4707-32-8

>  <URL> (1,103)
http://selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,104)
2569

>  <Formula> (1,104)
C23H26ClNO

>  <MolWeight> (1,104)
367.91164

>  <Cat> (1,104)
S8004

>  <Name> (1,104)
ZM 39923 HCl

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
JAK

>  <Form> (1,104)
HCl

>  <CAS> (1,104)
1021868-92-7

>  <URL> (1,104)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,105)
2570

>  <Formula> (1,105)
C18H14N2O4

>  <MolWeight> (1,105)
322.31476

>  <Cat> (1,105)
S8047

>  <Name> (1,105)
Dynasore

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
Autophagy,Dynamin,HSV

>  <Form> (1,105)
free base

>  <CAS> (1,105)
304448-55-3

>  <URL> (1,105)
http://selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/04122410062D

 16 17  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
    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    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 N   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
    3.6373    0.0000    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
    6.0622    1.4000    0.0000 N   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
    8.4870    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
    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
  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
  1  6  1  0  0  0  0
  7  8  2  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
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
2571

>  <Formula> (1,106)
C12H11N3O

>  <MolWeight> (1,106)
213.23524

>  <Cat> (1,106)
S8076

>  <Name> (1,106)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
SCD

>  <Form> (1,106)
free base

>  <CAS> (1,106)
91396-88-2

>  <URL> (1,106)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/04122410062D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 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
 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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  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 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 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
 31 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 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
2572

>  <Formula> (1,107)
C28H40BrN7O4

>  <MolWeight> (1,107)
618.5657

>  <Cat> (1,107)
S7079

>  <Name> (1,107)
SGC 0946

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
DOT1,Histone Methyltransferase

>  <Form> (1,107)
free base

>  <CAS> (1,107)
1561178-17-3

>  <URL> (1,107)
http://selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/04122410062D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    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  2  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  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  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
 29 31  1  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 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
2573

>  <Formula> (1,108)
C30H31ClN4O4

>  <MolWeight> (1,108)
547.04454

>  <Cat> (1,108)
S7242

>  <Name> (1,108)
Erastin

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Ferroptosis,VDAC

>  <Form> (1,108)
free base

>  <CAS> (1,108)
571203-78-6

>  <URL> (1,108)
http://selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    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
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 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
M  END
>  <Mol_ID> (1,109)
2574

>  <Formula> (1,109)
C14H11Cl3N2O3

>  <MolWeight> (1,109)
361.60774

>  <Cat> (1,109)
S8077

>  <Name> (1,109)
RI-1

>  <Synonyms> (1,109)
RAD51 inhibitor 1

>  <Target> (1,109)
RAD51

>  <Form> (1,109)
free base

>  <CAS> (1,109)
415713-60-9

>  <URL> (1,109)
http://selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/04122410062D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,110)
2575

>  <Formula> (1,110)
C26H27N5O5S2

>  <MolWeight> (1,110)
553.65308

>  <Cat> (1,110)
S7207

>  <Name> (1,110)
Bisindolylmaleimide IX (Ro 31-8220 Mesylate)

>  <Synonyms> (1,110)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,110)
PKC

>  <Form> (1,110)
Mesylate

>  <CAS> (1,110)
138489-18-6

>  <URL> (1,110)
http://selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
CZC24832.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,111)
2578

>  <Formula> (1,111)
C15H17FN6O2S

>  <MolWeight> (1,111)
364.3978832

>  <Cat> (1,111)
S7018

>  <Name> (1,111)
CZC24832

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
PI3K

>  <Form> (1,111)
free base

>  <CAS> (1,111)
1159824-67-5

>  <URL> (1,111)
http://selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,112)
2579

>  <Formula> (1,112)
C27H23N7O

>  <MolWeight> (1,112)
461.51782

>  <Cat> (1,112)
S7276

>  <Name> (1,112)
SGI-1027

>  <Synonyms> (1,112)
DNA Methyltransferase Inhibitor II

>  <Target> (1,112)
Apoptosis related,DNA Methyltransferase

>  <Form> (1,112)
free base

>  <CAS> (1,112)
1020149-73-8

>  <URL> (1,112)
http://selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,113)
2580

>  <Formula> (1,113)
C18H18F3N3O

>  <MolWeight> (1,113)
349.3502296

>  <Cat> (1,113)
S7270

>  <Name> (1,113)
SRPIN340

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
Serine/threonin kinase

>  <Form> (1,113)
free base

>  <CAS> (1,113)
218156-96-8

>  <URL> (1,113)
http://selleckchem.com/products/srpin340.html

$$$$
XL388.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,114)
2583

>  <Formula> (1,114)
C23H22FN3O4S

>  <MolWeight> (1,114)
455.5018832

>  <Cat> (1,114)
S7035

>  <Name> (1,114)
XL388

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
mTOR

>  <Form> (1,114)
free base

>  <CAS> (1,114)
1251156-08-7

>  <URL> (1,114)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,115)
2585

>  <Formula> (1,115)
C24H27Cl2N5O

>  <MolWeight> (1,115)
472.41008

>  <Cat> (1,115)
S7306

>  <Name> (1,115)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,115)
BML-275 2HCl,Compound C 2HCl

>  <Target> (1,115)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,115)
Dihydrochloride

>  <CAS> (1,115)
1219168-18-9

>  <URL> (1,115)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,116)
2589

>  <Formula> (1,116)
C24H21F2NO4

>  <MolWeight> (1,116)
425.4246464

>  <Cat> (1,116)
S7214

>  <Name> (1,116)
Skepinone-L

>  <Synonyms> (1,116)
CBS3830

>  <Target> (1,116)
p38 MAPK

>  <Form> (1,116)
free base

>  <CAS> (1,116)
1221485-83-1

>  <URL> (1,116)
http://selleckchem.com/products/skepinone-l.html

$$$$
isoxicam.cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,117)
2614

>  <Formula> (1,117)
C14H13N3O5S

>  <MolWeight> (1,117)
335.33512

>  <Cat> (1,117)
S4398

>  <Name> (1,117)
Isoxicam

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
Others

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
34552-84-6

>  <URL> (1,117)
http://www.selleckchem.com/products/isoxicam.html

$$$$
pentoxifylline.cdx
csChFnd80/04122410062D

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    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    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  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
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,118)
2626

>  <Formula> (1,118)
C13H18N4O3

>  <MolWeight> (1,118)
278.30702

>  <Cat> (1,118)
S4345

>  <Name> (1,118)
Pentoxifylline

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
PDE

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
6493-05-6

>  <URL> (1,118)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296    2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6692    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592    4.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8794    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3028    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    2.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    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  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 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
 32 33  2  0  0  0  0
 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
2628

>  <Formula> (1,119)
C28H29F2N3O

>  <MolWeight> (1,119)
461.5461664

>  <Cat> (1,119)
S4358

>  <Name> (1,119)
Pimozide

>  <Synonyms> (1,119)
Orap, R6238

>  <Target> (1,119)
5-HT Receptor,Adrenergic Receptor,Dopamine Receptor,STAT

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
2062-78-4

>  <URL> (1,119)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/04122410062D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  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
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
2629

>  <Formula> (1,120)
C23H32ClNO2

>  <MolWeight> (1,120)
389.95868

>  <Cat> (1,120)
S4381

>  <Name> (1,120)
Proadifen HCl

>  <Synonyms> (1,120)
SKF 525-A HCl

>  <Target> (1,120)
CYP450

>  <Form> (1,120)
hydrochloride

>  <CAS> (1,120)
62-68-0

>  <URL> (1,120)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
terfenadine.cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 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 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 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 24  1  0  0  0  0
 23 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
2635

>  <Formula> (1,121)
C32H41NO2

>  <MolWeight> (1,121)
471.67344

>  <Cat> (1,121)
S4353

>  <Name> (1,121)
Terfenadine

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Calcium Channel,Caspase,Histamine Receptor,NCX,Potassium Channel

>  <Form> (1,121)
Free Base

>  <CAS> (1,121)
50679-08-8

>  <URL> (1,121)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    6.3411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7436    7.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    2.7911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.7133    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
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>  <Formula> (1,122)
C21H27ClN2S2

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>  <Cat> (1,122)
S5563

>  <Name> (1,122)
Thioridazine hydrochloride

>  <Synonyms> (1,122)
Aldazine, Mellaril

>  <Target> (1,122)
5-HT Receptor

>  <Form> (1,122)
hydrochloride

>  <CAS> (1,122)
130-61-0

>  <URL> (1,122)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
tolmetin sodium.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,123)
2637

>  <Formula> (1,123)
C15H18NNaO5

>  <MolWeight> (1,123)
315.29689

>  <Cat> (1,123)
S4360

>  <Name> (1,123)
Tolmetin Sodium

>  <Synonyms> (1,123)
MCN2559

>  <Target> (1,123)
COX

>  <Form> (1,123)
sodium

>  <CAS> (1,123)
64490-92-2

>  <URL> (1,123)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
bms-345541.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,124)
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C14H17N5

>  <MolWeight> (1,124)
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>  <Cat> (1,124)
S8044

>  <Name> (1,124)
BMS-345541

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
I¦ÊB/IKK

>  <Form> (1,124)
free base

>  <CAS> (1,124)
445430-58-0

>  <URL> (1,124)
http://selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/04122410062D

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>  <Formula> (1,125)
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>  <MolWeight> (1,125)
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>  <Name> (1,125)
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>  <Synonyms> (1,125)
XL139

>  <Target> (1,125)
Hedgehog/Smoothened

>  <Form> (1,125)
free base

>  <CAS> (1,125)
1059734-66-5

>  <URL> (1,125)
http://selleckchem.com/products/bms-833923.html

$$$$
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csChFnd80/04122410062D

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Tazemetostat (EPZ-6438)

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E7438

>  <Target> (1,126)
EZH1/2,Histone Methyltransferase

>  <Form> (1,126)
free base

>  <CAS> (1,126)
1403254-99-8

>  <URL> (1,126)
http://selleckchem.com/products/epz-6438.html

$$$$
RVX-208(RVX-000222).cdx
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S7295

>  <Name> (1,127)
Apabetalone (RVX-208)

>  <Synonyms> (1,127)
RVX-000222

>  <Target> (1,127)
Epigenetic Reader Domain

>  <Form> (1,127)
free base

>  <CAS> (1,127)
1044870-39-4

>  <URL> (1,127)
http://selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,128)
2644

>  <Formula> (1,128)
C25H28N6O2

>  <MolWeight> (1,128)
444.52882

>  <Cat> (1,128)
S7036

>  <Name> (1,128)
XL019

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
JAK

>  <Form> (1,128)
free base

>  <CAS> (1,128)
945755-56-6

>  <URL> (1,128)
http://selleckchem.com/products/xl019.html

$$$$
UNC1999.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,129)
2650

>  <Formula> (1,129)
C33H43N7O2

>  <MolWeight> (1,129)
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>  <Cat> (1,129)
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>  <Name> (1,129)
UNC1999

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
Apoptosis related,Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (1,129)
free base

>  <CAS> (1,129)
1431612-23-5

>  <URL> (1,129)
http://selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,130)
2651

>  <Formula> (1,130)
C24H20F3N5O

>  <MolWeight> (1,130)
451.4437096

>  <Cat> (1,130)
S7307

>  <Name> (1,130)
GSK2606414

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Apoptosis related,Autophagy,PERK

>  <Form> (1,130)
free base

>  <CAS> (1,130)
1337531-36-8

>  <URL> (1,130)
http://selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,131)
2652

>  <Formula> (1,131)
C17H13ClN4

>  <MolWeight> (1,131)
308.76492

>  <Cat> (1,131)
S7281

>  <Name> (1,131)
JIB-04

>  <Synonyms> (1,131)
NSC 693627

>  <Target> (1,131)
Apoptosis related,Histone Demethylase,JMJD

>  <Form> (1,131)
free base

>  <CAS> (1,131)
199596-05-9

>  <URL> (1,131)
http://selleckchem.com/products/jib-04.html

$$$$
Mdivi-1.cdx
csChFnd80/04122410062D

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 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
2655

>  <Formula> (1,132)
C15H10Cl2N2O2S

>  <MolWeight> (1,132)
353.2231

>  <Cat> (1,132)
S7162

>  <Name> (1,132)
Mdivi-1

>  <Synonyms> (1,132)
Mitochondrial division inhibitor 1

>  <Target> (1,132)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (1,132)
free base

>  <CAS> (1,132)
338967-87-6

>  <URL> (1,132)
http://selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
csChFnd80/04122410062D

 48 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,133)
2657

>  <Formula> (1,133)
C35H49F2N7O4

>  <MolWeight> (1,133)
669.8048664

>  <Cat> (1,133)
S7265

>  <Name> (1,133)
MM-102

>  <Synonyms> (1,133)
HMTase Inhibitor IX

>  <Target> (1,133)
Histone Methyltransferase,MLL

>  <Form> (1,133)
free base

>  <CAS> (1,133)
1417329-24-8

>  <URL> (1,133)
http://selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/04122410062D

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C28H32N4O3

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Pacritinib (SB1518)

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
FLT3,JAK

>  <Form> (1,134)
free base

>  <CAS> (1,134)
937272-79-2

>  <URL> (1,134)
http://selleckchem.com/products/pacritinib-sb1518.html

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S7351

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JSH-23

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
NF-¦ÊB

>  <Form> (1,135)
free base

>  <CAS> (1,135)
749886-87-1

>  <URL> (1,135)
http://selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/04122410062D

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>  <Formula> (1,136)
C21H16ClF3N4O3

>  <MolWeight> (1,136)
464.8249496

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S7397

>  <Name> (1,136)
Sorafenib (BAY 43-9006)

>  <Synonyms> (1,136)
NSC-724772,BAY 43-9006

>  <Target> (1,136)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (1,136)
Free Base

>  <CAS> (1,136)
284461-73-0

>  <URL> (1,136)
http://selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/04122410062D

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C20H25N3O2

>  <MolWeight> (1,137)
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>  <Cat> (1,137)
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>  <Name> (1,137)
RG2833 (RGFP109)

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
HDAC

>  <Form> (1,137)
free base

>  <CAS> (1,137)
1215493-56-3

>  <URL> (1,137)
http://selleckchem.com/products/rg2833-rgfp109.html

$$$$
WZ4003.cdx
csChFnd80/04122410062D

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>  <Cat> (1,138)
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>  <Name> (1,138)
WZ4003

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
AMPK

>  <Form> (1,138)
free base

>  <CAS> (1,138)
1214265-58-3

>  <URL> (1,138)
http://selleckchem.com/products/wz4003.html

$$$$
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1418013-75-8

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csChFnd80/04122410062D

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Caffeic Acid Phenethyl Ester

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free base

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104594-70-9

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csChFnd80/04122410062D

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4¦Ì8C

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IRE1 Inhibitor III

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IRE1

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free base

>  <CAS> (1,143)
14003-96-4

>  <URL> (1,143)
http://selleckchem.com/products/4u8c.html

$$$$
AZ20.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,144)
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412.50526

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S7050

>  <Name> (1,144)
AZ20

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N/A

>  <Target> (1,144)
ATM/ATR

>  <Form> (1,144)
free base

>  <CAS> (1,144)
1233339-22-4

>  <URL> (1,144)
http://selleckchem.com/products/az20.html

$$$$
LM-3096 IWP L6.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,145)
2678

>  <Formula> (1,145)
C25H20N4O2S2

>  <MolWeight> (1,145)
472.5819

>  <Cat> (1,145)
S7301

>  <Name> (1,145)
IWP-L6

>  <Synonyms> (1,145)
Porcn Inhibitor III

>  <Target> (1,145)
PORCN

>  <Form> (1,145)
free base

>  <CAS> (1,145)
1427782-89-5

>  <URL> (1,145)
http://selleckchem.com/products/iwp-l6.html

$$$$
SGC-CBP30.cdx
csChFnd80/04122410062D

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2679

>  <Formula> (1,146)
C28H33ClN4O3

>  <MolWeight> (1,146)
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>  <Cat> (1,146)
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>  <Name> (1,146)
SGC-CBP30

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,146)
free base

>  <CAS> (1,146)
1613695-14-9

>  <URL> (1,146)
http://selleckchem.com/products/sgc-cbp30.html

$$$$
VE-822.cdx
csChFnd80/04122410062D

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M  END
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>  <Formula> (1,156)
C19H19N3O2

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>  <Cat> (1,156)
S7438

>  <Name> (1,156)
ME0328

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
PARP

>  <Form> (1,156)
free base

>  <CAS> (1,156)
1445251-22-8

>  <URL> (1,156)
http://selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04122410062D

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2694

>  <Formula> (1,157)
C17H30N2O5

>  <MolWeight> (1,157)
342.4305

>  <Cat> (1,157)
S7393

>  <Name> (1,157)
Aloxistatin (E64d)

>  <Synonyms> (1,157)
E-64d

>  <Target> (1,157)
COVID-19,Cysteine Protease

>  <Form> (1,157)
free base

>  <CAS> (1,157)
88321-09-9

>  <URL> (1,157)
http://selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,158)
2695

>  <Formula> (1,158)
C19H12ClNO6S

>  <MolWeight> (1,158)
417.81968

>  <Cat> (1,158)
S7460

>  <Name> (1,158)
BTB06584

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
ATPase

>  <Form> (1,158)
free base

>  <CAS> (1,158)
219793-45-0

>  <URL> (1,158)
http://selleckchem.com/products/btb06584.html

$$$$
LM-3130 CW069.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,159)
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>  <Formula> (1,159)
C23H21IN2O3

>  <MolWeight> (1,159)
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>  <Cat> (1,159)
S7336

>  <Name> (1,159)
CW069

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Microtubule Associated

>  <Form> (1,159)
free base

>  <CAS> (1,159)
1594094-64-0

>  <URL> (1,159)
http://selleckchem.com/products/cw069.html

$$$$
NSC697923.cdx
csChFnd80/04122410062D

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>  <Formula> (1,160)
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>  <MolWeight> (1,160)
267.25786

>  <Cat> (1,160)
S7142

>  <Name> (1,160)
NSC697923

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
E2 conjugating

>  <Form> (1,160)
free base

>  <CAS> (1,160)
343351-67-7

>  <URL> (1,160)
http://selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,161)
2702

>  <Formula> (1,161)
C7H9N5S

>  <MolWeight> (1,161)
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>  <Cat> (1,161)
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>  <Name> (1,161)
Triapine

>  <Synonyms> (1,161)
3-AP

>  <Target> (1,161)
DNA/RNA Synthesis,RNR

>  <Form> (1,161)
free base

>  <CAS> (1,161)
200933-27-3

>  <URL> (1,161)
http://selleckchem.com/products/triapine.html

$$$$
UNC669.cdx
csChFnd80/04122410062D

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UNC669

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Epigenetic Reader Domain

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free base

>  <CAS> (1,162)
1314241-44-5

>  <URL> (1,162)
http://selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
csChFnd80/04122410062D

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C25H23ClN6

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LDN-193189 2HCl

>  <Synonyms> (1,163)
DM-3189 2HCl

>  <Target> (1,163)
TGF-beta/Smad

>  <Form> (1,163)
Hydrochloride

>  <CAS> (1,163)
1435934-00-1

>  <URL> (1,163)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/04122410062D

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CRT0044876

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NSC 69877,7-NO2-ICA

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DNA/RNA Synthesis

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free base

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6960-45-8

>  <URL> (1,164)
http://selleckchem.com/products/crt0044876.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,165)
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C15H10BrN3O

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1-Azakenpaullone

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1-Akp

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GSK-3

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free base

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676596-65-9

>  <URL> (1,165)
http://selleckchem.com/products/1-azakenpaullone.html

$$$$
4E1RCat.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,175)
2726

>  <Formula> (1,175)
C15H26N2O5

>  <MolWeight> (1,175)
314.37734

>  <Cat> (1,175)
S7392

>  <Name> (1,175)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,175)
NSC 694279, EP 475

>  <Target> (1,175)
COVID-19,Cysteine Protease

>  <Form> (1,175)
free base

>  <CAS> (1,175)
76684-89-4

>  <URL> (1,175)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,176)
2727

>  <Formula> (1,176)
C6H9NO5

>  <MolWeight> (1,176)
175.13936

>  <Cat> (1,176)
S7483

>  <Name> (1,176)
DMOG

>  <Synonyms> (1,176)
Dimethyloxalylglycine

>  <Target> (1,176)
Autophagy,HIF,Hydroxylase

>  <Form> (1,176)
free base

>  <CAS> (1,176)
89464-63-1

>  <URL> (1,176)
http://selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,177)
2729

>  <Formula> (1,177)
C18H21IN6O2S

>  <MolWeight> (1,177)
512.36781

>  <Cat> (1,177)
S8039

>  <Name> (1,177)
Zelavespib (PU-H71)

>  <Synonyms> (1,177)
NSC 750424

>  <Target> (1,177)
HSP (HSP90)

>  <Form> (1,177)
free base

>  <CAS> (1,177)
873436-91-0

>  <URL> (1,177)
http://selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,178)
2730

>  <Formula> (1,178)
C22H22N4O7

>  <MolWeight> (1,178)
454.43268

>  <Cat> (1,178)
S7282

>  <Name> (1,178)
NMS-E973

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
HSP (HSP90)

>  <Form> (1,178)
free base

>  <CAS> (1,178)
1253584-84-7

>  <URL> (1,178)
http://selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,179)
2731

>  <Formula> (1,179)
C15H15NO

>  <MolWeight> (1,179)
225.2857

>  <Cat> (1,179)
S7237

>  <Name> (1,179)
OG-L002

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Histone Demethylase,LSD1

>  <Form> (1,179)
free base

>  <CAS> (1,179)
1357302-64-7

>  <URL> (1,179)
http://selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/04122410062D

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>  <Name> (1,180)
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>  <Synonyms> (1,180)
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>  <Target> (1,180)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,180)
free base

>  <CAS> (1,180)
328968-36-1

>  <URL> (1,180)
http://selleckchem.com/products/c646.html

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UNC1215.cdx
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UNC1215

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>  <Target> (1,181)
Epigenetic Reader Domain

>  <Form> (1,181)
free base

>  <CAS> (1,181)
1415800-43-9

>  <URL> (1,181)
http://selleckchem.com/products/nuc1215.html

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EGFR

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free base

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1421373-65-0

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http://selleckchem.com/products/azd9291.html

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1246529-32-7

>  <URL> (1,183)
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free base

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4382-63-2

>  <URL> (1,184)
http://selleckchem.com/products/pfk15.html

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>  <Target> (1,185)
PI3K

>  <Form> (1,185)
free base

>  <CAS> (1,185)
1276110-06-5

>  <URL> (1,185)
http://selleckchem.com/products/hs-173.html

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free base

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1088965-37-0

>  <URL> (1,186)
http://selleckchem.com/products/gsk923295.html

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Cysteine Protease

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free base

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197855-65-5

>  <URL> (1,187)
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free base

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913822-46-5

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http://selleckchem.com/products/sc75741.html

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HSP (HSP90)

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747413-08-7

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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 25 21  1  0  0  0  0
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 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,196)
2758

>  <Formula> (1,196)
C21H21N3O2S

>  <MolWeight> (1,196)
379.47534

>  <Cat> (1,196)
S7104

>  <Name> (1,196)
AZD1208

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Apoptosis related,Autophagy,Pim

>  <Form> (1,196)
free base

>  <CAS> (1,196)
1204144-28-4

>  <URL> (1,196)
http://selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/04122410062D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,197)
2761

>  <Formula> (1,197)
C26H25Cl2N3O3

>  <MolWeight> (1,197)
498.401

>  <Cat> (1,197)
S7041

>  <Name> (1,197)
CX-6258 HCl

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Pim

>  <Form> (1,197)
Hydrochloride

>  <CAS> (1,197)
1353859-00-3

>  <URL> (1,197)
http://selleckchem.com/products/CX-6258.html

$$$$
LDC000067.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,198)
2764

>  <Formula> (1,198)
C18H18N4O3S

>  <MolWeight> (1,198)
370.42552

>  <Cat> (1,198)
S7461

>  <Name> (1,198)
LDC000067

>  <Synonyms> (1,198)
LDC067

>  <Target> (1,198)
CDK

>  <Form> (1,198)
free base

>  <CAS> (1,198)
1073485-20-7

>  <URL> (1,198)
http://selleckchem.com/products/ldc000067.html

$$$$
XMD8-92.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,199)
2766

>  <Formula> (1,199)
C26H30N6O3

>  <MolWeight> (1,199)
474.5548

>  <Cat> (1,199)
S7525

>  <Name> (1,199)
XMD8-92

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Epigenetic Reader Domain,ERK

>  <Form> (1,199)
free base

>  <CAS> (1,199)
1234480-50-2

>  <URL> (1,199)
http://selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,200)
2768

>  <Formula> (1,200)
C22H18N4O2S3

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466.59892

>  <Cat> (1,200)
S7085

>  <Name> (1,200)
IWP-2

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Casein Kinase,Wnt/beta-catenin

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
686770-61-6

>  <URL> (1,200)
http://selleckchem.com/products/iwp-2.html

$$$$
CGI1746 .cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,201)
2770

>  <Formula> (1,201)
C34H37N5O4

>  <MolWeight> (1,201)
579.68868

>  <Cat> (1,201)
S7051

>  <Name> (1,201)
CGI1746

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
BTK

>  <Form> (1,201)
free base

>  <CAS> (1,201)
910232-84-7

>  <URL> (1,201)
http://selleckchem.com/products/cgi1746.html

$$$$
PI-1840.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,202)
2771

>  <Formula> (1,202)
C22H26N4O3

>  <MolWeight> (1,202)
394.46684

>  <Cat> (1,202)
S7462

>  <Name> (1,202)
PI-1840

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Proteasome

>  <Form> (1,202)
free base

>  <CAS> (1,202)
1401223-22-0

>  <URL> (1,202)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,203)
2773

>  <Formula> (1,203)
C8H11ClFNO2S

>  <MolWeight> (1,203)
239.6948432

>  <Cat> (1,203)
S7378

>  <Name> (1,203)
AEBSF HCl

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Serine Protease

>  <Form> (1,203)
Hydrochloride

>  <CAS> (1,203)
30827-99-7

>  <URL> (1,203)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,204)
2774

>  <Formula> (1,204)
C19H17Cl3N4O3

>  <MolWeight> (1,204)
455.72228

>  <Cat> (1,204)
S7429

>  <Name> (1,204)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
MALT

>  <Form> (1,204)
free base

>  <CAS> (1,204)
1047953-91-2

>  <URL> (1,204)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/04122410062D

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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,205)
2775

>  <Formula> (1,205)
C26H37N5O5

>  <MolWeight> (1,205)
499.60248

>  <Cat> (1,205)
S7434

>  <Name> (1,205)
TAPI-1

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Immunology & Inflammation related,MMP

>  <Form> (1,205)
free base

>  <CAS> (1,205)
171235-71-5

>  <URL> (1,205)
http://selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/04122410062D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,206)
2776

>  <Formula> (1,206)
C25H30N8OS

>  <MolWeight> (1,206)
490.6237

>  <Cat> (1,206)
S7094

>  <Name> (1,206)
PF-3758309

>  <Synonyms> (1,206)
PF-03758309

>  <Target> (1,206)
Apoptosis related,PAK

>  <Form> (1,206)
free base

>  <CAS> (1,206)
898044-15-0

>  <URL> (1,206)
http://selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/04122410062D

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 10  4  1  0  0  0  0
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 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
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M  END
>  <Mol_ID> (1,207)
2777

>  <Formula> (1,207)
C19H18ClN5OS

>  <MolWeight> (1,207)
399.89712

>  <Cat> (1,207)
S7304

>  <Name> (1,207)
CPI-203

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Epigenetic Reader Domain

>  <Form> (1,207)
free base

>  <CAS> (1,207)
1446144-04-2

>  <URL> (1,207)
http://selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  4  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
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 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
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M  END
>  <Mol_ID> (1,208)
2778

>  <Formula> (1,208)
C13H10Cl2N2O4S

>  <MolWeight> (1,208)
361.2005

>  <Cat> (1,208)
S7484

>  <Name> (1,208)
FH535

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
PPAR,Wnt/beta-catenin

>  <Form> (1,208)
free base

>  <CAS> (1,208)
108409-83-2

>  <URL> (1,208)
http://selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/04122410062D

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A   32
1/2H2SO4
M  END
>  <Mol_ID> (1,209)
2779

>  <Formula> (1,209)
C20H38N6O4R

>  <MolWeight> (1,209)
426.55352

>  <Cat> (1,209)
S7380

>  <Name> (1,209)
Leupeptin Hemisulfate

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (1,209)
sulfate

>  <CAS> (1,209)
103476-89-7

>  <URL> (1,209)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,210)
2781

>  <Formula> (1,210)
C25H21F3N4O3S

>  <MolWeight> (1,210)
514.5194496

>  <Cat> (1,210)
S7324

>  <Name> (1,210)
TMP269

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
HDAC

>  <Form> (1,210)
free base

>  <CAS> (1,210)
1314890-29-3

>  <URL> (1,210)
http://selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,211)
2782

>  <Formula> (1,211)
C18H18N4O3S2

>  <MolWeight> (1,211)
402.49052

>  <Cat> (1,211)
S7546

>  <Name> (1,211)
Pritelivir (BAY 57-1293)

>  <Synonyms> (1,211)
AIC316

>  <Target> (1,211)
DNA/RNA Synthesis,HSV

>  <Form> (1,211)
free base

>  <CAS> (1,211)
348086-71-5

>  <URL> (1,211)
http://selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,212)
2784

>  <Formula> (1,212)
C18H13N7

>  <MolWeight> (1,212)
327.34272

>  <Cat> (1,212)
S7524

>  <Name> (1,212)
FR 180204

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
ERK

>  <Form> (1,212)
free base

>  <CAS> (1,212)
865362-74-9

>  <URL> (1,212)
http://selleckchem.com/products/fr180204.html

$$$$
MG149.cdx
csChFnd80/04122410062D

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    3.6373    4.9000    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
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    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
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 11 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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> (1,213)
2785

>  <Formula> (1,213)
C22H28O3

>  <MolWeight> (1,213)
340.45592

>  <Cat> (1,213)
S7476

>  <Name> (1,213)
MG149

>  <Synonyms> (1,213)
Tip60 HAT inhibitor

>  <Target> (1,213)
Histone Acetyltransferase

>  <Form> (1,213)
free base

>  <CAS> (1,213)
1243583-85-8

>  <URL> (1,213)
http://selleckchem.com/products/mg149.html

$$$$
HO-3867.cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    0.0000    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  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
2787

>  <Formula> (1,214)
C28H30F2N2O2

>  <MolWeight> (1,214)
464.5468064

>  <Cat> (1,214)
S7501

>  <Name> (1,214)
HO-3867

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Apoptosis related,STAT

>  <Form> (1,214)
free base

>  <CAS> (1,214)
1172133-28-6

>  <URL> (1,214)
http://selleckchem.com/products/ho-3867.html

$$$$
Pepstatin A.cdx
csChFnd80/04122410062D

 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> (1,215)
2789

>  <Formula> (1,215)
C34H63N5O9

>  <MolWeight> (1,215)
685.89212

>  <Cat> (1,215)
S7381

>  <Name> (1,215)
Pepstatin A

>  <Synonyms> (1,215)
Pepstatin

>  <Target> (1,215)
Autophagy,Cysteine Protease,HIV Protease

>  <Form> (1,215)
free base

>  <CAS> (1,215)
26305-03-3

>  <URL> (1,215)
http://selleckchem.com/products/pepstatin-a.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    3.3712    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  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
2791

>  <Formula> (1,216)
C10H19N2O5P

>  <MolWeight> (1,216)
278.242021

>  <Cat> (1,216)
S7548

>  <Name> (1,216)
Rilmenidine Phosphate

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Imidazoline Receptor

>  <Form> (1,216)
Phosphate

>  <CAS> (1,216)
85409-38-7

>  <URL> (1,216)
http://selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/04122410062D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1227158-85-1

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N/A

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MMP

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free base

>  <CAS> (1,218)
292605-14-2

>  <URL> (1,218)
http://selleckchem.com/products/sb-3ct.html

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STAT

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free base

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1456632-40-8

>  <URL> (1,219)
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M  END
>  <Mol_ID> (1,220)
2797

>  <Formula> (1,220)
C52H79N5O12

>  <MolWeight> (1,220)
966.20996

>  <Cat> (1,220)
S7091

>  <Name> (1,220)
Zotarolimus (ABT-578)

>  <Synonyms> (1,220)
A 179578

>  <Target> (1,220)
FKBP,mTOR

>  <Form> (1,220)
free base

>  <CAS> (1,220)
221877-54-9

>  <URL> (1,220)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/04122410062D

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    1.2124    5.5890    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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M  END
>  <Mol_ID> (1,221)
2798

>  <Formula> (1,221)
C11H8FNO2S

>  <MolWeight> (1,221)
237.2501232

>  <Cat> (1,221)
S7424

>  <Name> (1,221)
PD 151746

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
Cysteine Protease

>  <Form> (1,221)
free base

>  <CAS> (1,221)
179461-52-0

>  <URL> (1,221)
http://selleckchem.com/products/pd-151746.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/04122410062D

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 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
2803

>  <Formula> (1,222)
C19H17NO3

>  <MolWeight> (1,222)
307.34318

>  <Cat> (1,222)
S7310

>  <Name> (1,222)
SF1670

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
PTEN

>  <Form> (1,222)
free base

>  <CAS> (1,222)
345630-40-2

>  <URL> (1,222)
http://selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,223)
2804

>  <Formula> (1,223)
C22H20FN3O2

>  <MolWeight> (1,223)
377.4115032

>  <Cat> (1,223)
S7566

>  <Name> (1,223)
IM-12

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
GSK-3

>  <Form> (1,223)
free base

>  <CAS> (1,223)
1129669-05-1

>  <URL> (1,223)
http://selleckchem.com/products/im-12.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,224)
2808

>  <Formula> (1,224)
C20H18FN5O2

>  <MolWeight> (1,224)
379.3876232

>  <Cat> (1,224)
S7097

>  <Name> (1,224)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Apoptosis related,HSP (HSP90)

>  <Form> (1,224)
free base

>  <CAS> (1,224)
934343-74-5

>  <URL> (1,224)
http://selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/04122410062D

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   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
2811

>  <Formula> (1,225)
C23H27FN4O3

>  <MolWeight> (1,225)
426.4838832

>  <Cat> (1,225)
S1724

>  <Name> (1,225)
Paliperidone

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Dopamine Receptor

>  <Form> (1,225)
free base

>  <CAS> (1,225)
144598-75-4

>  <URL> (1,225)
http://selleckchem.com/products/Paliperidone(Invega).html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    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
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M  END
>  <Mol_ID> (1,226)
2813

>  <Formula> (1,226)
C15H22N2O3

>  <MolWeight> (1,226)
278.34678

>  <Cat> (1,226)
S7595

>  <Name> (1,226)
Santacruzamate A (CAY10683)

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
HDAC

>  <Form> (1,226)
free base

>  <CAS> (1,226)
1477949-42-0

>  <URL> (1,226)
http://selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
NMS-P937.cdx
csChFnd80/04122410062D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    5.9230   12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,227)
2815

>  <Formula> (1,227)
C24H27F3N8O3

>  <MolWeight> (1,227)
532.5181896

>  <Cat> (1,227)
S7255

>  <Name> (1,227)
Onvansertib (NMS-P937)

>  <Synonyms> (1,227)
PCM-075, NMS1286937

>  <Target> (1,227)
Apoptosis related,PLK

>  <Form> (1,227)
free base

>  <CAS> (1,227)
1034616-18-6

>  <URL> (1,227)
http://selleckchem.com/products/nms-p937-nms1286937.html

$$$$
filgotinib.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,228)
2822

>  <Formula> (1,228)
C21H23N5O3S

>  <MolWeight> (1,228)
425.50402

>  <Cat> (1,228)
S7605

>  <Name> (1,228)
Filgotinib (GLPG0634)

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
JAK

>  <Form> (1,228)
free base

>  <CAS> (1,228)
1206161-97-8

>  <URL> (1,228)
http://selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/04122410062D

 47 47  0  0  0  0  0  0  0  0999 V2000
    4.8497   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 31 29  1  6  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,229)
2823

>  <Formula> (1,229)
C31H42FN3O12

>  <MolWeight> (1,229)
667.6764832

>  <Cat> (1,229)
S7312

>  <Name> (1,229)
Z-DEVD-FMK

>  <Synonyms> (1,229)
Caspase-3 Inhibitor

>  <Target> (1,229)
Caspase

>  <Form> (1,229)
free base

>  <CAS> (1,229)
210344-95-9

>  <URL> (1,229)
http://selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 10  1  0  0  0  0
 11 16  1  1  0  0  0
 14 16  1  1  0  0  0
  7 17  2  0  0  0  0
  4 18  1  0  0  0  0
 13 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,230)
2824

>  <Formula> (1,230)
C19H19N3O2

>  <MolWeight> (1,230)
321.37306

>  <Cat> (1,230)
S7315

>  <Name> (1,230)
PFI-3

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
Epigenetic Reader Domain

>  <Form> (1,230)
free base

>  <CAS> (1,230)
1819363-80-8

>  <URL> (1,230)
http://selleckchem.com/products/pfi-3.html

$$$$
LCL161.cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
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  8 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
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,231)
2827

>  <Formula> (1,231)
C26H33FN4O3S

>  <MolWeight> (1,231)
500.6286232

>  <Cat> (1,231)
S7009

>  <Name> (1,231)
LCL161

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
IAP,Mitochondrial Metabolism

>  <Form> (1,231)
free base

>  <CAS> (1,231)
1005342-46-0

>  <URL> (1,231)
http://selleckchem.com/products/lcl161.html

$$$$
Tasquinimod .cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
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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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 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> (1,232)
2829

>  <Formula> (1,232)
C20H17F3N2O4

>  <MolWeight> (1,232)
406.3551896

>  <Cat> (1,232)
S7617

>  <Name> (1,232)
Tasquinimod

>  <Synonyms> (1,232)
ABR-215050

>  <Target> (1,232)
HDAC

>  <Form> (1,232)
free base

>  <CAS> (1,232)
254964-60-8

>  <URL> (1,232)
http://selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/04122410062D

 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> (1,233)
2831

>  <Formula> (1,233)
C22H36O3

>  <MolWeight> (1,233)
348.51944

>  <Cat> (1,233)
S7582

>  <Name> (1,233)
Anacardic Acid

>  <Synonyms> (1,233)
6-pentadecylsalicylic Acid

>  <Target> (1,233)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,233)
free base

>  <CAS> (1,233)
16611-84-0

>  <URL> (1,233)
http://selleckchem.com/products/anacardic-acid.html

$$$$
WS6 .cdx
csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    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    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
    4.8497    7.7000    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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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
    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 N   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   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
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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    3.5000    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
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  5 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  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 22  1  0  0  0  0
 20 28  2  0  0  0  0
 25 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
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
2834

>  <Formula> (1,234)
C29H31F3N6O3

>  <MolWeight> (1,234)
568.5900496

>  <Cat> (1,234)
S7442

>  <Name> (1,234)
WS6

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
I¦ÊB/IKK

>  <Form> (1,234)
free base

>  <CAS> (1,234)
1421227-53-3

>  <URL> (1,234)
http://selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/04122410062D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (1,235)
2835

>  <Formula> (1,235)
C20H37N3O4

>  <MolWeight> (1,235)
383.52548

>  <Cat> (1,235)
S7386

>  <Name> (1,235)
MG-101 (ALLN)

>  <Synonyms> (1,235)
Calpain inhibitor-1, Ac-LLnL-CHO

>  <Target> (1,235)
Cysteine Protease

>  <Form> (1,235)
Oxalate

>  <CAS> (1,235)
110044-82-1

>  <URL> (1,235)
http://selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/04122410062D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 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> (1,236)
2836

>  <Formula> (1,236)
C13H10O2

>  <MolWeight> (1,236)
198.2173

>  <Cat> (1,236)
S7593

>  <Name> (1,236)
Splitomicin

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
HDAC

>  <Form> (1,236)
free base

>  <CAS> (1,236)
5690-03-9

>  <URL> (1,236)
http://selleckchem.com/products/splitomicin.html

$$$$
URMC-099.cdx
csChFnd80/04122410062D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    2.4778    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    7.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726    4.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    3.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    8.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,237)
2838

>  <Formula> (1,237)
C27H27N5

>  <MolWeight> (1,237)
421.53678

>  <Cat> (1,237)
S7343

>  <Name> (1,237)
URMC-099

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Autophagy,Bcr-Abl,LRRK2,Mixed Lineage Kinase

>  <Form> (1,237)
free base

>  <CAS> (1,237)
1229582-33-5

>  <URL> (1,237)
http://selleckchem.com/products/urmc-099.html

$$$$
PFI-2.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,238)
2840

>  <Formula> (1,238)
C23H25F4N3O3S

>  <MolWeight> (1,238)
499.5215128

>  <Cat> (1,238)
S7294

>  <Name> (1,238)
PFI-2 HCl

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Histone Methyltransferase,SETD

>  <Form> (1,238)
Hydrochloride

>  <CAS> (1,238)
1627607-87-7

>  <URL> (1,238)
http://selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,239)
2841

>  <Formula> (1,239)
C18H25N5S2

>  <MolWeight> (1,239)
375.5546

>  <Cat> (1,239)
S7619

>  <Name> (1,239)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
Histone Methyltransferase,MLL

>  <Form> (1,239)
free base

>  <CAS> (1,239)
1271738-59-0

>  <URL> (1,239)
http://selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
EW-7197.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,240)
2846

>  <Formula> (1,240)
C22H18FN7

>  <MolWeight> (1,240)
399.4236232

>  <Cat> (1,240)
S7530

>  <Name> (1,240)
Vactosertib (TEW-7197)

>  <Synonyms> (1,240)
EW-7197

>  <Target> (1,240)
TGF-beta/Smad

>  <Form> (1,240)
free base

>  <CAS> (1,240)
1352608-82-2

>  <URL> (1,240)
http://selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,245)
2853

>  <Formula> (1,245)
C17H18ClN3O2

>  <MolWeight> (1,245)
331.79672

>  <Cat> (1,245)
S7300

>  <Name> (1,245)
PJ34 HCl

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
PARP

>  <Form> (1,245)
Hydrochloride

>  <CAS> (1,245)
344458-15-7

>  <URL> (1,245)
http://selleckchem.com/products/pj34-hcl.html

$$$$
Nutlin-3b.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,246)
2856

>  <Formula> (1,246)
C30H30Cl2N4O4

>  <MolWeight> (1,246)
581.4896

>  <Cat> (1,246)
S8065

>  <Name> (1,246)
Nutlin-3b

>  <Synonyms> (1,246)
(+)-Nutlin-3

>  <Target> (1,246)
MDM2/MDMX

>  <Form> (1,246)
free base

>  <CAS> (1,246)
675576-97-3

>  <URL> (1,246)
http://selleckchem.com/products/nutlin-3b.html

$$$$
WS3.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,247)
2858

>  <Formula> (1,247)
C28H30F3N7O3

>  <MolWeight> (1,247)
569.5781096

>  <Cat> (1,247)
S7441

>  <Name> (1,247)
WS3

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
I¦ÊB/IKK

>  <Form> (1,247)
free base

>  <CAS> (1,247)
1421227-52-2

>  <URL> (1,247)
http://selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,248)
2859

>  <Formula> (1,248)
C20H28ClN7O3S

>  <MolWeight> (1,248)
481.99942

>  <Cat> (1,248)
S7634

>  <Name> (1,248)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (1,248)
PRT2070 hydrochloride

>  <Target> (1,248)
JAK,Syk

>  <Form> (1,248)
hydrochloride

>  <CAS> (1,248)
1369761-01-2

>  <URL> (1,248)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,249)
2861

>  <Formula> (1,249)
C26H44O4

>  <MolWeight> (1,249)
420.62516

>  <Cat> (1,249)
S7660

>  <Name> (1,249)
Obeticholic Acid

>  <Synonyms> (1,249)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (1,249)
Autophagy,FXR

>  <Form> (1,249)
free base

>  <CAS> (1,249)
459789-99-2

>  <URL> (1,249)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04122410062D

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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,250)
2863

>  <Formula> (1,250)
C18H28ClN3O5S

>  <MolWeight> (1,250)
433.95002

>  <Cat> (1,250)
S4430

>  <Name> (1,250)
Hydroxychloroquine Sulfate (NSC 4375)

>  <Synonyms> (1,250)
HCQ

>  <Target> (1,250)
Anti-infection,Autophagy,COVID-19,TLR

>  <Form> (1,250)
Sulfate

>  <CAS> (1,250)
747-36-4

>  <URL> (1,250)
http://selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,251)
2865

>  <Formula> (1,251)
C18H25N5S2

>  <MolWeight> (1,251)
375.5546

>  <Cat> (1,251)
S7618

>  <Name> (1,251)
MI-2 (Menin-MLL Inhibitor)

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Histone Methyltransferase,MLL

>  <Form> (1,251)
free base

>  <CAS> (1,251)
1271738-62-5

>  <URL> (1,251)
http://selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/04122410062D

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A   66
5/2H2O
M  END
>  <Mol_ID> (1,252)
2866

>  <Formula> (1,252)
C48H58N6Na3O8R+3

>  <MolWeight> (1,252)
915.97883

>  <Cat> (1,252)
S7678

>  <Name> (1,252)
Sacubitril/valsartan (LCZ696)

>  <Synonyms> (1,252)
Sacubitril, Valsartan

>  <Target> (1,252)
Angiotensin Receptor,Apoptosis related,Neprilysin

>  <Form> (1,252)
Sodium salt hydrate

>  <CAS> (1,252)
936623-90-4

>  <URL> (1,252)
http://selleckchem.com/products/lcz696.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,253)
2869

>  <Formula> (1,253)
C49H54F2N8O6

>  <MolWeight> (1,253)
888.9998664

>  <Cat> (1,253)
S7579

>  <Name> (1,253)
Ledipasvir (GS5885)

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
COVID-19,HCV Protease

>  <Form> (1,253)
free base

>  <CAS> (1,253)
1256388-51-8

>  <URL> (1,253)
http://selleckchem.com/products/ledipasvir-gs5885.html

$$$$
SP2509.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,254)
2872

>  <Formula> (1,254)
C19H20ClN3O5S

>  <MolWeight> (1,254)
437.8972

>  <Cat> (1,254)
S7680

>  <Name> (1,254)
SP2509

>  <Synonyms> (1,254)
HCI-2509

>  <Target> (1,254)
Apoptosis related,Autophagy,Histone Demethylase,LSD1

>  <Form> (1,254)
free base

>  <CAS> (1,254)
1423715-09-6

>  <URL> (1,254)
http://selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,255)
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>  <Formula> (1,255)
C25H23ClN2O3

>  <MolWeight> (1,255)
434.91472

>  <Cat> (1,255)
S7620

>  <Name> (1,255)
GSK1324726A (I-BET726)

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Epigenetic Reader Domain

>  <Form> (1,255)
free base

>  <CAS> (1,255)
1300031-52-0

>  <URL> (1,255)
http://selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
ML141.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,256)
2877

>  <Formula> (1,256)
C22H21N3O3S

>  <MolWeight> (1,256)
407.48544

>  <Cat> (1,256)
S7686

>  <Name> (1,256)
ML141

>  <Synonyms> (1,256)
CID-2950007

>  <Target> (1,256)
Apoptosis related,p38 MAPK,Rho

>  <Form> (1,256)
free base

>  <CAS> (1,256)
71203-35-5

>  <URL> (1,256)
http://selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,257)
2878

>  <Formula> (1,257)
C25H23N3O3

>  <MolWeight> (1,257)
413.46842

>  <Cat> (1,257)
S7591

>  <Name> (1,257)
BRD4770

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
G9a/GLP,Histone Methyltransferase

>  <Form> (1,257)
free base

>  <CAS> (1,257)
1374601-40-7

>  <URL> (1,257)
http://selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,258)
2879

>  <Formula> (1,258)
C13H20Cl4N2O3

>  <MolWeight> (1,258)
394.1215

>  <Cat> (1,258)
S7612

>  <Name> (1,258)
PX-478 2HCl

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Apoptosis related,HIF

>  <Form> (1,258)
dihydrochloride

>  <CAS> (1,258)
685898-44-6

>  <URL> (1,258)
http://selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,259)
2880

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C22H22O8

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S7668

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Picropodophyllin (PPP)

>  <Synonyms> (1,259)
AXL1717

>  <Target> (1,259)
Apoptosis related,IGF-1R

>  <Form> (1,259)
free base

>  <CAS> (1,259)
477-47-4

>  <URL> (1,259)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,260)
2881

>  <Formula> (1,260)
C17H13Cl2NO4

>  <MolWeight> (1,260)
366.19542

>  <Cat> (1,260)
S7679

>  <Name> (1,260)
YK-4-279

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
DNA/RNA Synthesis

>  <Form> (1,260)
free base

>  <CAS> (1,260)
1037184-44-3

>  <URL> (1,260)
http://selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,261)
2882

>  <Formula> (1,261)
C21H27N7O

>  <MolWeight> (1,261)
393.48538

>  <Cat> (1,261)
S7588

>  <Name> (1,261)
Reversine

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Adenosine Receptor,Aurora Kinase

>  <Form> (1,261)
free base

>  <CAS> (1,261)
656820-32-5

>  <URL> (1,261)
http://selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,262)
2883

>  <Formula> (1,262)
C22H30N4O6

>  <MolWeight> (1,262)
446.4968

>  <Cat> (1,262)
S7596

>  <Name> (1,262)
CAY10603

>  <Synonyms> (1,262)
BML-281

>  <Target> (1,262)
HDAC

>  <Form> (1,262)
free base

>  <CAS> (1,262)
1045792-66-2

>  <URL> (1,262)
http://selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,263)
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>  <Formula> (1,263)
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SU9516

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CDK

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free base

>  <CAS> (1,263)
377090-84-1

>  <URL> (1,263)
http://selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/04122410062D

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20069-09-4

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csChFnd80/04122410062D

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Akt,PKA,ROCK,S6 Kinase

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free base

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1056901-62-2

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http://selleckchem.com/products/at13148.html

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LMK-235.cdx
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HDAC

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free base

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1418033-25-6

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http://selleckchem.com/products/lmk-235.html

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896705-16-1

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1395084-25-9

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SBE 13 HCl

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PLK

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hydrochloride

>  <CAS> (1,278)
1052532-15-6

>  <URL> (1,278)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/04122410062D

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C9H9BrN2O3

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Bikinin

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N/A

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GSK-3

>  <Form> (1,279)
free base

>  <CAS> (1,279)
188011-69-0

>  <URL> (1,279)
http://selleckchem.com/products/bikinin.html

$$$$
Salirasib.cdx
csChFnd80/04122410062D

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M  END
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2910

>  <Formula> (1,280)
C22H30O2S

>  <MolWeight> (1,280)
358.5374

>  <Cat> (1,280)
S7684

>  <Name> (1,280)
Salirasib

>  <Synonyms> (1,280)
Farnesylthiosalicylic acid, FTS

>  <Target> (1,280)
Autophagy,PPMTase,Ras

>  <Form> (1,280)
free base

>  <CAS> (1,280)
162520-00-5

>  <URL> (1,280)
http://selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/04122410062D

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2911

>  <Formula> (1,281)
C17H10ClFN6

>  <MolWeight> (1,281)
352.7529032

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S7624

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SD-208

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
TGF-beta/Smad

>  <Form> (1,281)
free base

>  <CAS> (1,281)
627536-09-8

>  <URL> (1,281)
http://selleckchem.com/products/sd-208.html

$$$$
XEN445.cdx
csChFnd80/04122410062D

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M  END
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>  <Formula> (1,282)
C18H17F3N2O3R

>  <MolWeight> (1,282)
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>  <Cat> (1,282)
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>  <Name> (1,282)
XEN445

>  <Synonyms> (1,282)
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>  <Target> (1,282)
Lipase

>  <Form> (1,282)
free base

>  <CAS> (1,282)
1515856-92-4

>  <URL> (1,282)
http://selleckchem.com/products/xen445.html

$$$$
LY2584702 tosylate.cdx
csChFnd80/04122410062D

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>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Histone Methyltransferase,SETD

>  <Form> (1,286)
free base

>  <CAS> (1,286)
1620401-82-2

>  <URL> (1,286)
http://selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,287)
2927

>  <Formula> (1,287)
C14H22Cl2N2

>  <MolWeight> (1,287)
289.24388

>  <Cat> (1,287)
S7574

>  <Name> (1,287)
GSK-LSD1 2HCl

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Histone Demethylase,LSD1

>  <Form> (1,287)
dihydrochloride

>  <CAS> (1,287)
2102933-95-7

>  <URL> (1,287)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,288)
2930

>  <Formula> (1,288)
C31H38N6O2

>  <MolWeight> (1,288)
526.67242

>  <Cat> (1,288)
S7061

>  <Name> (1,288)
GSK126

>  <Synonyms> (1,288)
GSK2816126A, GSK2816126

>  <Target> (1,288)
EZH1/2,Histone Methyltransferase

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
1346574-57-9

>  <URL> (1,288)
http://selleckchem.com/products/gsk126.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,289)
2932

>  <Formula> (1,289)
C43H59NO17

>  <MolWeight> (1,289)
861.92506

>  <Cat> (1,289)
S7787

>  <Name> (1,289)
Docetaxel Trihydrate

>  <Synonyms> (1,289)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,289)
Microtubule Associated

>  <Form> (1,289)
Trihydrate

>  <CAS> (1,289)
148408-66-6

>  <URL> (1,289)
http://selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/04122410062D

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   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3423    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9719    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 33  1  0  0  0  0
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 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (1,290)
2933

>  <Formula> (1,290)
C20H19N5Na2O6R

>  <MolWeight> (1,290)
471.3743

>  <Cat> (1,290)
S7785

>  <Name> (1,290)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,290)
LY-231514 Disodium Hydrate

>  <Target> (1,290)
Apoptosis related,Autophagy,DHFR

>  <Form> (1,290)
Disodium Hydrate

>  <CAS> (1,290)
357166-30-4

>  <URL> (1,290)
http://selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/04122410062D

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    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 26  1  0  0  0  0
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 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
2934

>  <Formula> (1,291)
C20H25N5O3

>  <MolWeight> (1,291)
383.4442

>  <Cat> (1,291)
S7748

>  <Name> (1,291)
EPZ015666 (GSK3235025)

>  <Synonyms> (1,291)
GSK3235025

>  <Target> (1,291)
Histone Methyltransferase,PRMT

>  <Form> (1,291)
free base

>  <CAS> (1,291)
1616391-65-1

>  <URL> (1,291)
http://selleckchem.com/products/epz015666.html

$$$$
LM-3572.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  2  0  0  0  0
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 25 12  1  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
2937

>  <Formula> (1,292)
C22H27FN4O2

>  <MolWeight> (1,292)
398.4737832

>  <Cat> (1,292)
S7781

>  <Name> (1,292)
Sunitinib (SU11248)

>  <Synonyms> (1,292)
SU11248

>  <Target> (1,292)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (1,292)
free base

>  <CAS> (1,292)
557795-19-4

>  <URL> (1,292)
http://selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,293)
2939

>  <Formula> (1,293)
C22H23N3O4

>  <MolWeight> (1,293)
393.43572

>  <Cat> (1,293)
S7786

>  <Name> (1,293)
Erlotinib (OSI-774)

>  <Synonyms> (1,293)
CP358774, NSC 718781, Tarceva

>  <Target> (1,293)
Autophagy,EGFR

>  <Form> (1,293)
free base

>  <CAS> (1,293)
183321-74-6

>  <URL> (1,293)
http://selleckchem.com/products/erlotinib.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/04122410062D

 34 37  0  0  0  0  0  0  0  0999 V2000
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Palbociclib (PD-0332991) HCl

>  <Synonyms> (1,294)
N/A

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CDK

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Hydrochloride

>  <CAS> (1,294)
827022-32-2

>  <URL> (1,294)
http://selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
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>  <Mol_ID> (1,295)
2943

>  <Formula> (1,295)
C26H35N7O6S

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>  <Name> (1,295)
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>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
CDK

>  <Form> (1,295)
Isethionate

>  <CAS> (1,295)
827022-33-3

>  <URL> (1,295)
http://selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
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>  <Mol_ID> (1,296)
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>  <MolWeight> (1,296)
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>  <Cat> (1,296)
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>  <Name> (1,296)
(S)-crizotinib

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
MTH1,NUDIX

>  <Form> (1,296)
free base

>  <CAS> (1,296)
1374356-45-2

>  <URL> (1,296)
http://selleckchem.com/products/s-crizotinib.html

$$$$
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307543-71-1

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1286739-19-2

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csChFnd80/04122410062D

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C18H13N3OS2

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S7747

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Ro-3306

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N/A

>  <Target> (1,302)
Apoptosis related,Bcl-2,CDK

>  <Form> (1,302)
free base

>  <CAS> (1,302)
872573-93-8

>  <URL> (1,302)
http://selleckchem.com/products/ro-3306.html

$$$$
BRD73954.cdx
csChFnd80/04122410062D

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2951

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C16H16N2O3

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284.30984

>  <Cat> (1,303)
S7726

>  <Name> (1,303)
BRD73954

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
HDAC

>  <Form> (1,303)
free base

>  <CAS> (1,303)
1440209-96-0

>  <URL> (1,303)
http://selleckchem.com/products/brd73954.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/04122410062D

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>  <Formula> (1,304)
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Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
Autophagy,EGFR,HER2

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Dimaleate

>  <CAS> (1,304)
850140-73-7

>  <URL> (1,304)
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LY2409881.cdx
csChFnd80/04122410062D

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946518-60-1

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1394076-92-6

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 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
2959

>  <Formula> (1,309)
C25H29N3O3

>  <MolWeight> (1,309)
419.51606

>  <Cat> (1,309)
S7627

>  <Name> (1,309)
LDN-214117

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
TGF-beta/Smad

>  <Form> (1,309)
free base

>  <CAS> (1,309)
1627503-67-6

>  <URL> (1,309)
http://selleckchem.com/products/ldn-214117.html

$$$$
BRD7552.cdx
csChFnd80/04122410062D

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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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 36 32  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
2960

>  <Formula> (1,310)
C33H33N3O15

>  <MolWeight> (1,310)
711.62622

>  <Cat> (1,310)
S7363

>  <Name> (1,310)
BRD7552

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Others

>  <Form> (1,310)
free base

>  <CAS> (1,310)
1137359-47-7

>  <URL> (1,310)
http://selleckchem.com/products/brd7552.html

$$$$
Purvalanol A.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  7 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,311)
2961

>  <Formula> (1,311)
C19H25ClN6O

>  <MolWeight> (1,311)
388.8944

>  <Cat> (1,311)
S7793

>  <Name> (1,311)
Purvalanol A

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Apoptosis related,Autophagy,CDK

>  <Form> (1,311)
free base

>  <CAS> (1,311)
212844-53-6

>  <URL> (1,311)
http://selleckchem.com/products/purvalanol-a.html

$$$$
NU1025.cdx
csChFnd80/04122410062D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
2963

>  <Formula> (1,312)
C9H8N2O2

>  <MolWeight> (1,312)
176.17202

>  <Cat> (1,312)
S7730

>  <Name> (1,312)
NU1025

>  <Synonyms> (1,312)
NSC 696807

>  <Target> (1,312)
PARP

>  <Form> (1,312)
free base

>  <CAS> (1,312)
90417-38-2

>  <URL> (1,312)
http://selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/04122410062D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   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
    3.6373    6.3000    0.0000 C   0  0  2  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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
2964

>  <Formula> (1,313)
C15H29N3O5

>  <MolWeight> (1,313)
331.40786

>  <Cat> (1,313)
S7156

>  <Name> (1,313)
Marimastat (BB-2516)

>  <Synonyms> (1,313)
TA2516

>  <Target> (1,313)
MMP

>  <Form> (1,313)
free base

>  <CAS> (1,313)
154039-60-8

>  <URL> (1,313)
http://selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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Flagecidin, Wuningmeisu C

>  <Target> (1,314)
Apoptosis related,Autophagy,JNK

>  <Form> (1,314)
free base

>  <CAS> (1,314)
22862-76-6

>  <URL> (1,314)
http://selleckchem.com/products/anisomycin.html

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MHY1485.cdx
csChFnd80/04122410062D

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>  <Cat> (1,315)
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>  <Name> (1,315)
MHY1485

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N/A

>  <Target> (1,315)
Autophagy,mTOR

>  <Form> (1,315)
free base

>  <CAS> (1,315)
326914-06-1

>  <URL> (1,315)
http://selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/04122410062D

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ERK5-IN-1

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XMD17-109

>  <Target> (1,316)
ERK

>  <Form> (1,316)
free base

>  <CAS> (1,316)
1435488-37-1

>  <URL> (1,316)
http://selleckchem.com/products/erk5-in-1.html

$$$$
SU6656.cdx
csChFnd80/04122410062D

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>  <Cat> (1,317)
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Src

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free base

>  <CAS> (1,317)
330161-87-0

>  <URL> (1,317)
http://selleckchem.com/products/su6656.html

$$$$
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csChFnd80/04122410062D

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Casein Kinase

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301836-43-1

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934526-89-3

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902135-91-5

>  <URL> (1,321)
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M  END
>  <Mol_ID> (1,322)
2977

>  <Formula> (1,322)
C31H33FN6O3

>  <MolWeight> (1,322)
556.6305232

>  <Cat> (1,322)
S7799

>  <Name> (1,322)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
p38 MAPK,Tie-2

>  <Form> (1,322)
free base

>  <CAS> (1,322)
945614-12-0

>  <URL> (1,322)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,323)
2978

>  <Formula> (1,323)
C33H33F3N8O7

>  <MolWeight> (1,323)
710.6597296

>  <Cat> (1,323)
S7444

>  <Name> (1,323)
Pyridostatin (RR82) Trifluoroacetate Salt

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
G-quadruplex

>  <Form> (1,323)
trifluoroacetat

>  <CAS> (1,323)
1472611-44-1

>  <URL> (1,323)
http://selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
LY3009120.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,324)
2979

>  <Formula> (1,324)
C23H29FN6O

>  <MolWeight> (1,324)
424.5143632

>  <Cat> (1,324)
S7842

>  <Name> (1,324)
LY3009120

>  <Synonyms> (1,324)
DP-4978

>  <Target> (1,324)
Autophagy,Raf

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
1454682-72-4

>  <URL> (1,324)
http://selleckchem.com/products/ly3009120.html

$$$$
GSK J1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,325)
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1373422-53-7

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HDAC

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926259-99-6

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HTH-01-015.cdx
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AMPK

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1613724-42-7

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ERK

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    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    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
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  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 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,330)
2988

>  <Formula> (1,330)
C24H25N5O

>  <MolWeight> (1,330)
399.4882

>  <Cat> (1,330)
S7840

>  <Name> (1,330)
Dorsomorphin (Compound C)

>  <Synonyms> (1,330)
BML-275,Compound C

>  <Target> (1,330)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
866405-64-3

>  <URL> (1,330)
http://selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    0.7000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  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
    8.4871    2.1000    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
    8.4871    0.7000    0.0000 C   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
    7.2746    0.0000    0.0000 O   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
   12.1244    2.8000    0.0000 C   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
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 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 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,331)
2989

>  <Formula> (1,331)
C21H22O4

>  <MolWeight> (1,331)
338.39698

>  <Cat> (1,331)
S7828

>  <Name> (1,331)
Licochalcone A

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
Estrogen/progestogen Receptor

>  <Form> (1,331)
free base

>  <CAS> (1,331)
58749-22-7

>  <URL> (1,331)
http://selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/04122410062D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   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
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   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
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    9.6995    5.6000    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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    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  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
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,332)
2990

>  <Formula> (1,332)
C21H30O6

>  <MolWeight> (1,332)
378.4593

>  <Cat> (1,332)
S7445

>  <Name> (1,332)
APX-3330

>  <Synonyms> (1,332)
E3330

>  <Target> (1,332)
DNA/RNA Synthesis,NF-¦ÊB

>  <Form> (1,332)
free base

>  <CAS> (1,332)
136164-66-4

>  <URL> (1,332)
http://selleckchem.com/products/e3330.html

$$$$
KC7F2.cdx
csChFnd80/04122410062D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 O   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
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  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
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 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
2993

>  <Formula> (1,333)
C16H16Cl4N2O4S4

>  <MolWeight> (1,333)
570.38124

>  <Cat> (1,333)
S7946

>  <Name> (1,333)
KC7F2

>  <Synonyms> (1,333)
N/A

>  <Target> (1,333)
HIF

>  <Form> (1,333)
free base

>  <CAS> (1,333)
927822-86-4

>  <URL> (1,333)
http://selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/04122410062D

 11 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   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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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,334)
2994

>  <Formula> (1,334)
C5H4FN3O2

>  <MolWeight> (1,334)
157.1025632

>  <Cat> (1,334)
S7975

>  <Name> (1,334)
Favipiravir (T-705)

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
COVID-19,DNA/RNA Synthesis,Influenza Virus

>  <Form> (1,334)
free base

>  <CAS> (1,334)
259793-96-9

>  <URL> (1,334)
http://selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/04122410062D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.4716    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Entrectinib (RXDX-101)

>  <Synonyms> (1,343)
NMS-E628

>  <Target> (1,343)
ALK,Autophagy,ROS1,Trk receptor

>  <Form> (1,343)
free base

>  <CAS> (1,343)
1108743-60-7

>  <URL> (1,343)
http://selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
Spautin-1.cdx
csChFnd80/04122410062D

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S7888

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Spautin-1

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Apoptosis related,Autophagy,DUB

>  <Form> (1,344)
free base

>  <CAS> (1,344)
1262888-28-7

>  <URL> (1,344)
http://selleckchem.com/products/spautin-1.html

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GSK621.cdx
csChFnd80/04122410062D

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GSK621

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N/A

>  <Target> (1,345)
AMPK

>  <Form> (1,345)
free base

>  <CAS> (1,345)
1346607-05-3

>  <URL> (1,345)
http://selleckchem.com/products/gsk621.html

$$$$
6-Thio-dG.cdx
csChFnd80/04122410062D

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6-Thio-dG

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¦Â-TGdR

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DNA/RNA Synthesis

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free base

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789-61-7

>  <URL> (1,346)
http://selleckchem.com/products/6-thio-dg.html

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>  <Formula> (1,347)
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>  <MolWeight> (1,347)
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>  <Cat> (1,347)
S7795

>  <Name> (1,347)
Iadademstat (ORY-1001) 2HCl

>  <Synonyms> (1,347)
RG-6016

>  <Target> (1,347)
Histone Demethylase,LSD1

>  <Form> (1,347)
dihydrochloride

>  <CAS> (1,347)
1431326-61-2

>  <URL> (1,347)
http://selleckchem.com/products/ory-1001-rg-6016.html

$$$$
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>  <Cat> (1,348)
S7955

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EPI-001

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Androgen Receptor,PPAR

>  <Form> (1,348)
free base

>  <CAS> (1,348)
227947-06-0

>  <URL> (1,348)
http://selleckchem.com/products/epi-001.html

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>  <Formula> (1,349)
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CB-5083

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
ATPase,p97

>  <Form> (1,349)
free base

>  <CAS> (1,349)
1542705-92-9

>  <URL> (1,349)
http://selleckchem.com/products/cb-5083.html

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>  <Formula> (1,350)
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>  <Name> (1,350)
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>  <Synonyms> (1,350)
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>  <Target> (1,350)
JAK

>  <Form> (1,350)
free base

>  <CAS> (1,350)
944842-54-0

>  <URL> (1,350)
http://selleckchem.com/products/decernotinib-vx-509.html

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3036

>  <Formula> (1,356)
C12H9ClN2O4

>  <MolWeight> (1,356)
280.66386

>  <Cat> (1,356)
S7979

>  <Name> (1,356)
FG-2216

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
HIF

>  <Form> (1,356)
free base

>  <CAS> (1,356)
223387-75-5

>  <URL> (1,356)
http://selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,357)
3039

>  <Formula> (1,357)
C7H12N2S2

>  <MolWeight> (1,357)
188.31358

>  <Cat> (1,357)
S7947

>  <Name> (1,357)
PX-12

>  <Synonyms> (1,357)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (1,357)
COVID-19,Thioredoxin

>  <Form> (1,357)
free base

>  <CAS> (1,357)
141400-58-0

>  <URL> (1,357)
http://selleckchem.com/products/px-12.html

$$$$
K03861.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,358)
3040

>  <Formula> (1,358)
C24H26F3N7O2

>  <MolWeight> (1,358)
501.5041496

>  <Cat> (1,358)
S8100

>  <Name> (1,358)
K03861

>  <Synonyms> (1,358)
AUZ 454£¬AUZ454

>  <Target> (1,358)
CDK

>  <Form> (1,358)
free base

>  <CAS> (1,358)
853299-07-7

>  <URL> (1,358)
http://selleckchem.com/products/k03861.html

$$$$
SGC707.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,359)
3042

>  <Formula> (1,359)
C16H18N4O2

>  <MolWeight> (1,359)
298.33972

>  <Cat> (1,359)
S7832

>  <Name> (1,359)
SGC707

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Histone Methyltransferase,PRMT

>  <Form> (1,359)
free base

>  <CAS> (1,359)
1687736-54-4

>  <URL> (1,359)
http://selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/04122410062D

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3044

>  <Formula> (1,360)
C12H15N3O4

>  <MolWeight> (1,360)
265.2652

>  <Cat> (1,360)
S8106

>  <Name> (1,360)
NSC59984

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
p53

>  <Form> (1,360)
free base

>  <CAS> (1,360)
803647-40-7

>  <URL> (1,360)
http://selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,361)
3045

>  <Formula> (1,361)
C32H46O8

>  <MolWeight> (1,361)
558.70284

>  <Cat> (1,361)
S8165

>  <Name> (1,361)
Cucurbitacin B

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
Microtubule Associated

>  <Form> (1,361)
free base

>  <CAS> (1,361)
6199-67-3

>  <URL> (1,361)
http://selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,362)
3046

>  <Formula> (1,362)
C21H28FN3O7

>  <MolWeight> (1,362)
453.4613232

>  <Cat> (1,362)
S8102

>  <Name> (1,362)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Caspase

>  <Form> (1,362)
free base

>  <CAS> (1,362)
161401-82-7

>  <URL> (1,362)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,363)
3048

>  <Formula> (1,363)
C13H14N8O2

>  <MolWeight> (1,363)
314.30266

>  <Cat> (1,363)
S8138

>  <Name> (1,363)
Molidustat (BAY 85-3934)

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
HIF

>  <Form> (1,363)
free base

>  <CAS> (1,363)
1154028-82-6

>  <URL> (1,363)
http://selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,364)
3049

>  <Formula> (1,364)
C26H24N6O2

>  <MolWeight> (1,364)
452.50776

>  <Cat> (1,364)
S7936

>  <Name> (1,364)
Belumosudil (KD025)

>  <Synonyms> (1,364)
SLx-2119

>  <Target> (1,364)
ROCK

>  <Form> (1,364)
free base

>  <CAS> (1,364)
911417-87-3

>  <URL> (1,364)
http://selleckchem.com/products/kd025-(slx-2119).html

$$$$
Mirin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,365)
3051

>  <Formula> (1,365)
C10H8N2O2S

>  <MolWeight> (1,365)
220.24772

>  <Cat> (1,365)
S8096

>  <Name> (1,365)
Mirin

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
ATM/ATR

>  <Form> (1,365)
free base

>  <CAS> (1,365)
1198097-97-0

>  <URL> (1,365)
http://selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/04122410062D

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    4.4018    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> (1,366)
3052

>  <Formula> (1,366)
C23H30Cl2N2O2

>  <MolWeight> (1,366)
437.4025

>  <Cat> (1,366)
S7796

>  <Name> (1,366)
GSK2879552 2HCl

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Histone Demethylase,LSD1

>  <Form> (1,366)
dihydrochloride

>  <CAS> (1,366)
1902123-72-1

>  <URL> (1,366)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,367)
3054

>  <Formula> (1,367)
C26H25F2N3O6

>  <MolWeight> (1,367)
513.4900064

>  <Cat> (1,367)
S7311

>  <Name> (1,367)
Q-VD-Oph

>  <Synonyms> (1,367)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (1,367)
Caspase,HIV

>  <Form> (1,367)
free base

>  <CAS> (1,367)
1135695-98-5

>  <URL> (1,367)
http://selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/04122410062D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,368)
3055

>  <Formula> (1,368)
C19H14O4

>  <MolWeight> (1,368)
306.31206

>  <Cat> (1,368)
S7951

>  <Name> (1,368)
Ochromycinone (STA-21)

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
STAT

>  <Form> (1,368)
free base

>  <CAS> (1,368)
111540-00-2

>  <URL> (1,368)
http://selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,369)
3057

>  <Formula> (1,369)
C19H27N3O6

>  <MolWeight> (1,369)
393.43418

>  <Cat> (1,369)
S8171

>  <Name> (1,369)
Daprodustat (GSK1278863)

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
HIF

>  <Form> (1,369)
free base

>  <CAS> (1,369)
960539-70-2

>  <URL> (1,369)
http://selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,370)
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>  <Formula> (1,370)
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MS023

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Histone Methyltransferase,PRMT

>  <Form> (1,370)
free base

>  <CAS> (1,370)
1831110-54-3

>  <URL> (1,370)
http://selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,371)
3059

>  <Formula> (1,371)
C21H27N5O3

>  <MolWeight> (1,371)
397.47078

>  <Cat> (1,371)
S7886

>  <Name> (1,371)
Onatasertib (CC 223)

>  <Synonyms> (1,371)
ATG-008

>  <Target> (1,371)
mTOR

>  <Form> (1,371)
free base

>  <CAS> (1,371)
1228013-30-6

>  <URL> (1,371)
http://selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,372)
3060

>  <Formula> (1,372)
C30H28N6O6S4

>  <MolWeight> (1,372)
696.83992

>  <Cat> (1,372)
S8068

>  <Name> (1,372)
Chaetocin

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
Anti-infection,G9a/GLP,Histone Methyltransferase,Thioredoxin Reductase

>  <Form> (1,372)
free base

>  <CAS> (1,372)
28097-03-2

>  <URL> (1,372)
http://selleckchem.com/products/chaetocin.html

$$$$
LJH685.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,373)
3065

>  <Formula> (1,373)
C22H21F2N3O

>  <MolWeight> (1,373)
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>  <Cat> (1,373)
S7870

>  <Name> (1,373)
LJH685

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
S6 Kinase

>  <Form> (1,373)
free base

>  <CAS> (1,373)
1627710-50-2

>  <URL> (1,373)
http://selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/04122410062D

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>  <Formula> (1,374)
C18H16Cl2F2N4O2

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429.2480464

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S7492

>  <Name> (1,374)
Uprosertib (GSK2141795)

>  <Synonyms> (1,374)
GSK795

>  <Target> (1,374)
Akt

>  <Form> (1,374)
free base

>  <CAS> (1,374)
1047634-65-0

>  <URL> (1,374)
http://selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/04122410062D

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3067

>  <Formula> (1,375)
C19H19ClN4O3

>  <MolWeight> (1,375)
386.83216

>  <Cat> (1,375)
S8178

>  <Name> (1,375)
Wnt agonist 1

>  <Synonyms> (1,375)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (1,375)
Wnt/beta-catenin

>  <Form> (1,375)
hydrochloride

>  <CAS> (1,375)
2095432-75-8

>  <URL> (1,375)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,376)
3072

>  <Formula> (1,376)
C21H24ClN7O

>  <MolWeight> (1,376)
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>  <Cat> (1,376)
S7980

>  <Name> (1,376)
VPS34-IN1

>  <Synonyms> (1,376)
Vps34-IN-1

>  <Target> (1,376)
Autophagy,PI3K

>  <Form> (1,376)
free base

>  <CAS> (1,376)
1383716-33-3

>  <URL> (1,376)
http://selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
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>  <MolWeight> (1,377)
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>  <Cat> (1,377)
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>  <Name> (1,377)
AZ6102

>  <Synonyms> (1,377)
AZ-6102

>  <Target> (1,377)
PPAR

>  <Form> (1,377)
free base

>  <CAS> (1,377)
1645286-75-4

>  <URL> (1,377)
http://selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,378)
3075

>  <Formula> (1,378)
C16H11BrN2O

>  <MolWeight> (1,378)
327.17534

>  <Cat> (1,378)
S7917

>  <Name> (1,378)
Kenpaullone

>  <Synonyms> (1,378)
9-Bromopaullone, NSC-664704

>  <Target> (1,378)
CDK

>  <Form> (1,378)
free base

>  <CAS> (1,378)
142273-20-9

>  <URL> (1,378)
http://selleckchem.com/products/kenpaullone.html

$$$$
NSC348884.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,379)
3076

>  <Formula> (1,379)
C38H40N10

>  <MolWeight> (1,379)
636.7912

>  <Cat> (1,379)
S8149

>  <Name> (1,379)
NSC348884

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Apoptosis related,p53

>  <Form> (1,379)
free base

>  <CAS> (1,379)
81624-55-7

>  <URL> (1,379)
http://selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,380)
3077

>  <Formula> (1,380)
C19H27N5O6S

>  <MolWeight> (1,380)
453.51258

>  <Cat> (1,380)
S8195

>  <Name> (1,380)
Oclacitinib?maleate

>  <Synonyms> (1,380)
PF-03394197

>  <Target> (1,380)
JAK

>  <Form> (1,380)
maleate

>  <CAS> (1,380)
1640292-55-2

>  <URL> (1,380)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
PF-CBP1.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,381)
3080

>  <Formula> (1,381)
C29H37ClN4O3

>  <MolWeight> (1,381)
525.08208

>  <Cat> (1,381)
S8180

>  <Name> (1,381)
PF-CBP1 HCl

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
Epigenetic Reader Domain

>  <Form> (1,381)
Hydrochloride

>  <CAS> (1,381)
2070014-93-4

>  <URL> (1,381)
http://selleckchem.com/products/pf-cbp1.html

$$$$
LTX-315.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,382)
3082

>  <Formula> (1,382)
C78H106N18O9

>  <MolWeight> (1,382)
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>  <Cat> (1,382)
S8199

>  <Name> (1,382)
Ruxotemitide (LTX 315)

>  <Synonyms> (1,382)
Oncopore

>  <Target> (1,382)
Bcl-2

>  <Form> (1,382)
free base

>  <CAS> (1,382)
1345407-05-7

>  <URL> (1,382)
http://selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,383)
3083

>  <Formula> (1,383)
C22H28N4O2

>  <MolWeight> (1,383)
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>  <Cat> (1,383)
S8111

>  <Name> (1,383)
GSK591

>  <Synonyms> (1,383)
EPZ015866, GSK3203591

>  <Target> (1,383)
Histone Methyltransferase,PRMT

>  <Form> (1,383)
free base

>  <CAS> (1,383)
1616391-87-7

>  <URL> (1,383)
http://selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
HLCL-61.cdx
csChFnd80/04122410062D

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>  <Name> (1,384)
HLCL-61 HCL

>  <Synonyms> (1,384)
HLCL61

>  <Target> (1,384)
Histone Methyltransferase,PRMT

>  <Form> (1,384)
hydrochloride

>  <CAS> (1,384)
1158279-20-9

>  <URL> (1,384)
http://selleckchem.com/products/hlcl-61-hydrochloride.html

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I-BRD9 (GSK602).cdx
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>  <Name> (1,385)
I-BRD9

>  <Synonyms> (1,385)
GSK602

>  <Target> (1,385)
Epigenetic Reader Domain

>  <Form> (1,385)
free base

>  <CAS> (1,385)
1714146-59-4

>  <URL> (1,385)
http://selleckchem.com/products/i-brd9-gsk602.html

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PIK-III.cdx
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PIK-III

>  <Synonyms> (1,386)
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>  <Target> (1,386)
Autophagy,LC3,PI3K

>  <Form> (1,386)
free base

>  <CAS> (1,386)
1383716-40-2

>  <URL> (1,386)
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Autophagy

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free base

>  <CAS> (1,387)
307538-42-7

>  <URL> (1,387)
http://selleckchem.com/products/smer28.html

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csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,388)
3092

>  <Formula> (1,388)
C23H21ClN2O5

>  <MolWeight> (1,388)
440.87624

>  <Cat> (1,388)
S8155

>  <Name> (1,388)
RSL3

>  <Synonyms> (1,388)
(1S,3R)-RSL3

>  <Target> (1,388)
Ferroptosis,Peroxidases

>  <Form> (1,388)
free base

>  <CAS> (1,388)
1219810-16-8

>  <URL> (1,388)
http://selleckchem.com/products/rsl3.html

$$$$
PD0166285.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,389)
3095

>  <Formula> (1,389)
C26H27Cl2N5O2

>  <MolWeight> (1,389)
512.43088

>  <Cat> (1,389)
S8148

>  <Name> (1,389)
PD0166285

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
Apoptosis related,Chk,Wee1

>  <Form> (1,389)
free base

>  <CAS> (1,389)
185039-89-8

>  <URL> (1,389)
http://selleckchem.com/products/pd0166285.html

$$$$
CB1954.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,390)
3096

>  <Formula> (1,390)
C9H8N4O5

>  <MolWeight> (1,390)
252.18362

>  <Cat> (1,390)
S7829

>  <Name> (1,390)
CB1954

>  <Synonyms> (1,390)
Tretazicar, NSC 115829

>  <Target> (1,390)
DNA alkylator

>  <Form> (1,390)
free base

>  <CAS> (1,390)
21919-05-1

>  <URL> (1,390)
http://selleckchem.com/products/cb1954.html

$$$$
BMS-582949.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,391)
3097

>  <Formula> (1,391)
C22H26N6O2

>  <MolWeight> (1,391)
406.48084

>  <Cat> (1,391)
S8124

>  <Name> (1,391)
BMS-582949

>  <Synonyms> (1,391)
PS540446

>  <Target> (1,391)
p38 MAPK

>  <Form> (1,391)
free base

>  <CAS> (1,391)
623152-17-0

>  <URL> (1,391)
http://selleckchem.com/products/bms-582949.html

$$$$
ETC-1002.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,392)
3100

>  <Formula> (1,392)
C19H36O5

>  <MolWeight> (1,392)
344.48614

>  <Cat> (1,392)
S7953

>  <Name> (1,392)
ETC-1002

>  <Synonyms> (1,392)
Bempedoic acid, ESP-55016

>  <Target> (1,392)
AMPK,ATP-citrate lyase,LDL

>  <Form> (1,392)
free base

>  <CAS> (1,392)
738606-46-7

>  <URL> (1,392)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/04122410062D

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CDK

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2163056-91-3

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A   35
xHCl
M  END
>  <Mol_ID> (1,397)
3111

>  <Formula> (1,397)
C26H36N6O2R

>  <MolWeight> (1,397)
464.60304

>  <Cat> (1,397)
S7948

>  <Name> (1,397)
MRT67307 HCl

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (1,397)
hydrochloride

>  <CAS> (1,397)
1781882-89-0

>  <URL> (1,397)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
MRT67307.cdx
csChFnd80/04122410062D

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A   33
XHCl
M  END
>  <Mol_ID> (1,398)
3112

>  <Formula> (1,398)
C25H34N6OR

>  <MolWeight> (1,398)
434.57706

>  <Cat> (1,398)
S7949

>  <Name> (1,398)
MRT68921 HCl

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Autophagy,ULK

>  <Form> (1,398)
hydrochloride

>  <CAS> (1,398)
2070014-87-6

>  <URL> (1,398)
http://selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,399)
3113

>  <Formula> (1,399)
C23H14ClFN2O2

>  <MolWeight> (1,399)
404.8208632

>  <Cat> (1,399)
S8181

>  <Name> (1,399)
SBI-0640756

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
eIF

>  <Form> (1,399)
free base

>  <CAS> (1,399)
1821280-29-8

>  <URL> (1,399)
http://selleckchem.com/products/sbi-0640756.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,400)
3117

>  <Formula> (1,400)
C20H22N2O7S

>  <MolWeight> (1,400)
434.46288

>  <Cat> (1,400)
S8136

>  <Name> (1,400)
Sivelestat (ONO-5046)

>  <Synonyms> (1,400)
ONO5046, LY544349, EI546

>  <Target> (1,400)
Serine Protease

>  <Form> (1,400)
Free Base

>  <CAS> (1,400)
127373-66-4

>  <URL> (1,400)
http://selleckchem.com/products/sivelestat-ono-5046.html

$$$$
IC261.cdx
csChFnd80/04122410062D

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186611-52-9

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1883429-21-7

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G9a/GLP,Histone Methyltransferase

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1527503-11-2

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 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
3133

>  <Formula> (1,405)
C22H27ClN2O3

>  <MolWeight> (1,405)
402.91438

>  <Cat> (1,405)
S7999

>  <Name> (1,405)
SKF96365

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
TRP Channel

>  <Form> (1,405)
hydrochloride

>  <CAS> (1,405)
130495-35-1

>  <URL> (1,405)
http://selleckchem.com/products/skf96365.html

$$$$
NQDI-1.cdx
csChFnd80/04122410062D

 24 27  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  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  6 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
3138

>  <Formula> (1,406)
C19H13NO4

>  <MolWeight> (1,406)
319.31082

>  <Cat> (1,406)
S8289

>  <Name> (1,406)
NQDI-1

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
ASK

>  <Form> (1,406)
free base

>  <CAS> (1,406)
175026-96-7

>  <URL> (1,406)
http://selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
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 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
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 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,407)
3140

>  <Formula> (1,407)
C11H14N4O4

>  <MolWeight> (1,407)
266.25326

>  <Cat> (1,407)
S8095

>  <Name> (1,407)
Tubercidin

>  <Synonyms> (1,407)
7-deaza-adenosine

>  <Target> (1,407)
DNA/RNA Synthesis,Fungal

>  <Form> (1,407)
free base

>  <CAS> (1,407)
69-33-0

>  <URL> (1,407)
http://selleckchem.com/products/tubercidin.html

$$$$
S4605 Folic acid.cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 N   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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,408)
3143

>  <Formula> (1,408)
C19H19N7O6

>  <MolWeight> (1,408)
441.39746

>  <Cat> (1,408)
S4605

>  <Name> (1,408)
Folic acid

>  <Synonyms> (1,408)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,408)
Vitamin

>  <Form> (1,408)
free base

>  <CAS> (1,408)
59-30-3

>  <URL> (1,408)
http://selleckchem.com/products/folic-acid.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,409)
3145

>  <Formula> (1,409)
C27H34ClNO2S

>  <MolWeight> (1,409)
472.08236

>  <Cat> (1,409)
S8236

>  <Name> (1,409)
MK-886

>  <Synonyms> (1,409)
L-663,536

>  <Target> (1,409)
FLAP

>  <Form> (1,409)
free base

>  <CAS> (1,409)
118414-82-7

>  <URL> (1,409)
http://selleckchem.com/products/mk-886-l-663-536.html

$$$$
S4606 Glutathione.cdx
csChFnd80/04122410062D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  6  0  0  0
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  5 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,410)
3148

>  <Formula> (1,410)
C10H17N3O6S

>  <MolWeight> (1,410)
307.32348

>  <Cat> (1,410)
S4606

>  <Name> (1,410)
Glutathione

>  <Synonyms> (1,410)
Isethion, Glutathion, Tathion, L-Glutathione reduced, GSH; ¦Ã-L-Glutamyl-L-cysteinyl-glycine

>  <Target> (1,410)
Glutathione

>  <Form> (1,410)
free base

>  <CAS> (1,410)
70-18-8

>  <URL> (1,410)
http://selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/04122410062D

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 12  8  1  0  0  0  0
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 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
3149

>  <Formula> (1,411)
C15H15NO5S2

>  <MolWeight> (1,411)
353.4133

>  <Cat> (1,411)
S8280

>  <Name> (1,411)
IMR-1

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Notch

>  <Form> (1,411)
free base

>  <CAS> (1,411)
310456-65-6

>  <URL> (1,411)
http://selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,412)
3150

>  <Formula> (1,412)
C21H22N4O2

>  <MolWeight> (1,412)
362.42498

>  <Cat> (1,412)
S8248

>  <Name> (1,412)
IQ-1

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
PP2A,Wnt/beta-catenin

>  <Form> (1,412)
free base

>  <CAS> (1,412)
331001-62-8

>  <URL> (1,412)
http://selleckchem.com/products/iq-1.html

$$$$
RS-1.cdx
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,413)
3152

>  <Formula> (1,413)
C20H16Br2N2O3S

>  <MolWeight> (1,413)
524.22564

>  <Cat> (1,413)
S8234

>  <Name> (1,413)
RS-1

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
CRISPR/Cas9,RAD51

>  <Form> (1,413)
free base

>  <CAS> (1,413)
312756-74-4

>  <URL> (1,413)
http://selleckchem.com/products/rs-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,414)
3153

>  <Formula> (1,414)
C22H30N6O4S

>  <MolWeight> (1,414)
474.5764

>  <Cat> (1,414)
S4684

>  <Name> (1,414)
Sildenafil

>  <Synonyms> (1,414)
Revatio, UK-92480, Viagra

>  <Target> (1,414)
PDE

>  <Form> (1,414)
free base

>  <CAS> (1,414)
139755-83-2

>  <URL> (1,414)
http://selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04122410062D

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    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  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  1  6  0  0  0
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 26 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
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,415)
3158

>  <Formula> (1,415)
C29H50O2

>  <MolWeight> (1,415)
430.7061

>  <Cat> (1,415)
S4686

>  <Name> (1,415)
Vitamin E

>  <Synonyms> (1,415)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,415)
COX,VEGFR

>  <Form> (1,415)
free base

>  <CAS> (1,415)
59-02-9

>  <URL> (1,415)
http://selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 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  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
3159

>  <Formula> (1,416)
C16H19N3O4S

>  <MolWeight> (1,416)
349.40476

>  <Cat> (1,416)
S4671

>  <Name> (1,416)
Cefradine

>  <Synonyms> (1,416)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,416)
Antibiotics

>  <Form> (1,416)
free base

>  <CAS> (1,416)
38821-53-3

>  <URL> (1,416)
http://selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/04122410062D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    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    2.8000    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    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    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
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   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 22 24  1  1  0  0  0
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 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
3161

>  <Formula> (1,417)
C26H27F4N3O7

>  <MolWeight> (1,417)
569.5020928

>  <Cat> (1,417)
S7775

>  <Name> (1,417)
Emricasan (IDN-6556)

>  <Synonyms> (1,417)
PF 03491390, PF-03491390

>  <Target> (1,417)
Antiviral,Caspase

>  <Form> (1,417)
free base

>  <CAS> (1,417)
254750-02-2

>  <URL> (1,417)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/04122410062D

 19 21  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
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    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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  7 13  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,418)
3163

>  <Formula> (1,418)
C15H10O4

>  <MolWeight> (1,418)
254.2375

>  <Cat> (1,418)
S8319

>  <Name> (1,418)
7,8-Dihydroxyflavone

>  <Synonyms> (1,418)
7,8-DHF

>  <Target> (1,418)
Trk receptor

>  <Form> (1,418)
free base

>  <CAS> (1,418)
38183-03-8

>  <URL> (1,418)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C26H28N4O4S

>  <MolWeight> (1,419)
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>  <Cat> (1,419)
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>  <Name> (1,419)
Niraparib (MK-4827) tosylate

>  <Synonyms> (1,419)
Niraparib tosylate, MK 4827 tosylate, ZEJULA

>  <Target> (1,419)
Apoptosis related,PARP

>  <Form> (1,419)
4-?methylbenzen

>  <CAS> (1,419)
1038915-73-9

>  <URL> (1,419)
http://selleckchem.com/products/mk-4827-niraparib-tosylate.html

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>  <Formula> (1,420)
C13H7Cl2N3O

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ITSA-1 (ITSA1)

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N/A

>  <Target> (1,420)
HDAC

>  <Form> (1,420)
free base

>  <CAS> (1,420)
200626-61-5

>  <URL> (1,420)
http://selleckchem.com/products/itsa-1-itsa1.html

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C23H26N4O3

>  <MolWeight> (1,421)
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>  <Cat> (1,421)
S8322

>  <Name> (1,421)
Samotolisib (LY3023414)

>  <Synonyms> (1,421)
GTPL8918

>  <Target> (1,421)
DNA-PK,mTOR,PI3K

>  <Form> (1,421)
free base

>  <CAS> (1,421)
1386874-06-1

>  <URL> (1,421)
http://selleckchem.com/products/ly3023414.html

$$$$
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Eugenol

>  <Synonyms> (1,422)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,422)
Immunology & Inflammation related

>  <Form> (1,422)
Free Base

>  <CAS> (1,422)
97-53-0

>  <URL> (1,422)
http://selleckchem.com/products/eugenol.html

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S8299

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HA15

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>  <Target> (1,423)
HSP (HSP90)

>  <Form> (1,423)
free base

>  <CAS> (1,423)
1609402-14-3

>  <URL> (1,423)
http://selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,424)
3175

>  <Formula> (1,424)
C28H50N4O7

>  <MolWeight> (1,424)
554.7192

>  <Cat> (1,424)
S7038

>  <Name> (1,424)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,424)
Aids010837

>  <Target> (1,424)
Apoptosis related,Proteasome

>  <Form> (1,424)
free base

>  <CAS> (1,424)
134381-21-8

>  <URL> (1,424)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/04122410062D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,425)
3176

>  <Formula> (1,425)
R

>  <Cat> (1,425)
S7377

>  <Name> (1,425)
Aprotinin

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Serine Protease

>  <CAS> (1,425)
9087-70-1

>  <URL> (1,425)
http://selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,426)
3177

>  <Formula> (1,426)
C19H18F5N5O5S

>  <MolWeight> (1,426)
523.433736

>  <Cat> (1,426)
S8173

>  <Name> (1,426)
Verubecestat (MK-8931) Trifluoroacetate

>  <Synonyms> (1,426)
MK-8931

>  <Target> (1,426)
BACE

>  <Form> (1,426)
Trifluoroacetat

>  <CAS> (1,426)
2095432-65-6

>  <URL> (1,426)
http://selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,427)
3178

>  <Formula> (1,427)
C11H11N3O3S

>  <MolWeight> (1,427)
265.28834

>  <Cat> (1,427)
S8326

>  <Name> (1,427)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
DNA/RNA Synthesis

>  <Form> (1,427)
free base

>  <CAS> (1,427)
482333-74-4

>  <URL> (1,427)
http://selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,428)
3179

>  <Formula> (1,428)
C9H15NO3

>  <MolWeight> (1,428)
185.2203

>  <Cat> (1,428)
S7723

>  <Name> (1,428)
PRIMA-1

>  <Synonyms> (1,428)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,428)
p53

>  <Form> (1,428)
free base

>  <CAS> (1,428)
5608-24-2

>  <URL> (1,428)
http://selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,429)
3181

>  <Formula> (1,429)
C28H29ClN4O3

>  <MolWeight> (1,429)
505.00786

>  <Cat> (1,429)
S7663

>  <Name> (1,429)
Ruboxistaurin (LY333531) HCl

>  <Synonyms> (1,429)
Ruboxistaurin hydrochloride,  LY333531 hydrochloride

>  <Target> (1,429)
PKC

>  <Form> (1,429)
hydrochloride

>  <CAS> (1,429)
169939-93-9

>  <URL> (1,429)
http://selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,430)
3182

>  <Formula> (1,430)
C25H23Cl2FN6O

>  <MolWeight> (1,430)
513.3941232

>  <Cat> (1,430)
S7807

>  <Name> (1,430)
FRAX486

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
PAK

>  <Form> (1,430)
free base

>  <CAS> (1,430)
1232030-35-1

>  <URL> (1,430)
http://selleckchem.com/products/frax486.html

$$$$
SIS3.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,431)
3184

>  <Formula> (1,431)
C28H28ClN3O3

>  <MolWeight> (1,431)
489.99322

>  <Cat> (1,431)
S7959

>  <Name> (1,431)
SIS3 HCl

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
TGF-beta/Smad

>  <Form> (1,431)
hydrochloride

>  <CAS> (1,431)
521984-48-5

>  <URL> (1,431)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
MK-4101.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,432)
3185

>  <Formula> (1,432)
C24H24F5N5O

>  <MolWeight> (1,432)
493.472276

>  <Cat> (1,432)
S8200

>  <Name> (1,432)
MK-4101

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Hedgehog/Smoothened

>  <Form> (1,432)
free base

>  <CAS> (1,432)
935273-79-3

>  <URL> (1,432)
http://selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/04122410062D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  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
 10 16  1  0  0  0  0
 15 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 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
3186

>  <Formula> (1,433)
C12H15N2O11V

>  <MolWeight> (1,433)
414.1958

>  <Cat> (1,433)
S8174

>  <Name> (1,433)
VO-Ohpic trihydrate

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
PTEN

>  <Form> (1,433)
trihydrate

>  <CAS> (1,433)
476310-60-8

>  <URL> (1,433)
http://selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/04122410062D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    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  2  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  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
3189

>  <Formula> (1,434)
C8H12O4

>  <MolWeight> (1,434)
172.17848

>  <Cat> (1,434)
S4712

>  <Name> (1,434)
Diethylmaleate

>  <Synonyms> (1,434)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (1,434)
NF-¦ÊB,Nrf2

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
141-05-9

>  <URL> (1,434)
http://selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   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
  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  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 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
 19 20  1  0  0  0  0
 16 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
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,435)
3190

>  <Formula> (1,435)
C20H23N3O3

>  <MolWeight> (1,435)
353.41492

>  <Cat> (1,435)
S8113

>  <Name> (1,435)
BI-9564

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Epigenetic Reader Domain

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
1883429-22-8

>  <URL> (1,435)
http://selleckchem.com/products/bi-9564.html

$$$$
Shikonin.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,436)
3193

>  <Formula> (1,436)
C16H16O5

>  <MolWeight> (1,436)
288.29524

>  <Cat> (1,436)
S8279

>  <Name> (1,436)
Shikonin (C.I. 75535)

>  <Synonyms> (1,436)
Anchusin, Anchusa acid, Alkanna Red, Isoarnebin 4, NSC 252844

>  <Target> (1,436)
Anti-infection,Chloride Channel,COVID-19,NF-¦ÊB,PKM,Proteasome,TNF-alpha

>  <Form> (1,436)
free base

>  <CAS> (1,436)
54952-43-1

>  <URL> (1,436)
http://selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   10.6549    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    9.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.5923    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
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    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
    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
    1.2124    1.4000    0.0000 N   0  3  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  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  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
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  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 15  2  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
  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,437)
3195

>  <Formula> (1,437)
C17H11KN2O6S2

>  <MolWeight> (1,437)
442.50734

>  <Cat> (1,437)
S8327

>  <Name> (1,437)
KYA1797K

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
Wnt/beta-catenin

>  <Form> (1,437)
potassium salt

>  <CAS> (1,437)
1956356-56-1

>  <URL> (1,437)
http://selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/04122410062D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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AZD8835

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>  <Target> (1,438)
PI3K

>  <Form> (1,438)
free base

>  <CAS> (1,438)
1620576-64-8

>  <URL> (1,438)
http://selleckchem.com/products/azd8835.html

$$$$
WNK463.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,439)
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>  <Cat> (1,439)
S8358

>  <Name> (1,439)
WNK463

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Serine/threonin kinase

>  <Form> (1,439)
free base

>  <CAS> (1,439)
2012607-27-9

>  <URL> (1,439)
http://selleckchem.com/products/wnk463.html

$$$$
CeMMEC13.cdx
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>  <Mol_ID> (1,440)
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C19H16N2O4

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>  <Name> (1,440)
CeMMEC13

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
DNA/RNA Synthesis

>  <Form> (1,440)
free base

>  <CAS> (1,440)
1790895-25-8

>  <URL> (1,440)
http://selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
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>  <Mol_ID> (1,441)
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>  <Formula> (1,441)
C23H20F2N2O4S

>  <MolWeight> (1,441)
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>  <Name> (1,441)
RHPS 4 methosulfate

>  <Synonyms> (1,441)
NSC714187

>  <Target> (1,441)
Telomerase

>  <Form> (1,441)
methyl sulfate

>  <CAS> (1,441)
390362-78-4

>  <URL> (1,441)
http://selleckchem.com/products/rhps4-nsc714187.html

$$$$
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 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
3208

>  <Formula> (1,442)
C23H28N8O

>  <MolWeight> (1,442)
432.52142

>  <Cat> (1,442)
S7144

>  <Name> (1,442)
BMS-911543

>  <Target> (1,442)
JAK

>  <Form> (1,442)
free base

>  <CAS> (1,442)
1271022-90-2

>  <URL> (1,442)
http://selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/04122410062D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
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  7 25  2  0  0  0  0
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  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,443)
3210

>  <Formula> (1,443)
C23H22O6

>  <MolWeight> (1,443)
394.41718

>  <Cat> (1,443)
S8132

>  <Name> (1,443)
Deguelin

>  <Synonyms> (1,443)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,443)
Akt,PI3K

>  <Form> (1,443)
free base

>  <CAS> (1,443)
522-17-8

>  <URL> (1,443)
http://selleckchem.com/products/deguelin.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/04122410062D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    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
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
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 11 13  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,444)
3215

>  <Formula> (1,444)
C26H40O5

>  <MolWeight> (1,444)
432.5928

>  <Cat> (1,444)
S4709

>  <Name> (1,444)
Latanoprost

>  <Synonyms> (1,444)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,444)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
130209-82-4

>  <URL> (1,444)
http://selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    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
    3.6373    4.2000    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
    7.2746    6.3000    0.0000 O   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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  1  2  1  1  0  0  0
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  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  1  0  0  0  0
  4  9  1  6  0  0  0
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  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
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 16 19  2  0  0  0  0
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 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
3216

>  <Formula> (1,445)
C15H14O6

>  <MolWeight> (1,445)
290.26806

>  <Cat> (1,445)
S3974

>  <Name> (1,445)
(+)-Catechin hydrate

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
COX

>  <Form> (1,445)
hydrate

>  <CAS> (1,445)
225937-10-0

>  <URL> (1,445)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
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    3.6373    4.2000    0.0000 N   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 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    0.0000    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
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,446)
3217

>  <Formula> (1,446)
C18H20ClN5O4S

>  <MolWeight> (1,446)
437.9005

>  <Cat> (1,446)
S7518

>  <Name> (1,446)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,446)
Vosaroxin

>  <Target> (1,446)
Topoisomerase

>  <Form> (1,446)
hydrochloride

>  <CAS> (1,446)
175519-16-1

>  <URL> (1,446)
http://selleckchem.com/products/voreloxin-sns-595.html

$$$$
CPI-637.cdx
csChFnd80/04122410062D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,447)
3220

>  <Formula> (1,447)
C22H22N6O

>  <MolWeight> (1,447)
386.44968

>  <Cat> (1,447)
S8190

>  <Name> (1,447)
CPI-637

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (1,447)
free base

>  <CAS> (1,447)
1884712-47-3

>  <URL> (1,447)
http://selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/04122410062D

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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,448)
3222

>  <Formula> (1,448)
C19H20F2N4O4

>  <MolWeight> (1,448)
406.3833064

>  <Cat> (1,448)
S8125

>  <Name> (1,448)
Pamapimod

>  <Synonyms> (1,448)
R-1503,Ro4402257

>  <Target> (1,448)
p38 MAPK

>  <Form> (1,448)
free base

>  <CAS> (1,448)
449811-01-2

>  <URL> (1,448)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/04122410062D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,449)
3223

>  <Formula> (1,449)
C15H20O2

>  <MolWeight> (1,449)
232.3181

>  <Cat> (1,449)
S8318

>  <Name> (1,449)
Alantolactone

>  <Synonyms> (1,449)
helenin, helenine, Eupatal

>  <Target> (1,449)
TGF-beta/Smad

>  <Form> (1,449)
free base

>  <CAS> (1,449)
546-43-0

>  <URL> (1,449)
http://selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,450)
3225

>  <Formula> (1,450)
C14H14N4O3

>  <MolWeight> (1,450)
286.28596

>  <Cat> (1,450)
S8320

>  <Name> (1,450)
SKL2001

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
Wnt/beta-catenin

>  <Form> (1,450)
free base

>  <CAS> (1,450)
909089-13-0

>  <URL> (1,450)
http://selleckchem.com/products/skl2001.html

$$$$
OICR-9429.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,451)
3227

>  <Formula> (1,451)
C29H32F3N5O3

>  <MolWeight> (1,451)
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>  <Name> (1,451)
OICR-9429

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
Histone Methyltransferase,WDR5

>  <Form> (1,451)
free base

>  <CAS> (1,451)
1801787-56-3

>  <URL> (1,451)
http://selleckchem.com/products/oicr-9429.html

$$$$
untitled.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,452)
3229

>  <Formula> (1,452)
C38H47ClN4O4

>  <MolWeight> (1,452)
659.25718

>  <Cat> (1,452)
S7875

>  <Name> (1,452)
NVP-CGM097

>  <Synonyms> (1,452)
CGM-097

>  <Target> (1,452)
MDM2/MDMX

>  <Form> (1,452)
free base

>  <CAS> (1,452)
1313363-54-0

>  <URL> (1,452)
http://selleckchem.com/products/nvp-cgm097.html

$$$$
CPI-1205.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,453)
3231

>  <Formula> (1,453)
C27H33F3N4O3

>  <MolWeight> (1,453)
518.5711296

>  <Cat> (1,453)
S8353

>  <Name> (1,453)
Lirametostat (CPI-1205)

>  <Synonyms> (1,453)
CPI 1205, CPI1205

>  <Target> (1,453)
EZH1/2,Histone Methyltransferase

>  <Form> (1,453)
free base

>  <CAS> (1,453)
1621862-70-1

>  <URL> (1,453)
http://selleckchem.com/products/cpi-1205.html

$$$$
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M  END
>  <Mol_ID> (1,454)
3235

>  <Formula> (1,454)
C29H31ClN8O5

>  <MolWeight> (1,454)
607.06004

>  <Cat> (1,454)
S7687

>  <Name> (1,454)
GSK269962A HCl

>  <Synonyms> (1,454)
GSK269962B, GSK269962, GSK 269962

>  <Target> (1,454)
ROCK

>  <Form> (1,454)
hydrochloride

>  <CAS> (1,454)
2095432-71-4

>  <URL> (1,454)
http://selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,455)
3236

>  <Formula> (1,455)
C16H14BrNO5S

>  <MolWeight> (1,455)
412.25506

>  <Cat> (1,455)
S8228

>  <Name> (1,455)
NT157

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
IGF-1R

>  <Form> (1,455)
free base

>  <CAS> (1,455)
1384426-12-3

>  <URL> (1,455)
http://selleckchem.com/products/nt157.html

$$$$

csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,456)
3237

>  <Formula> (1,456)
C20H25N3O2

>  <MolWeight> (1,456)
339.4314

>  <Cat> (1,456)
S1073

>  <Name> (1,456)
BML-210 (CAY10433)

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
HDAC

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
537034-17-6

>  <URL> (1,456)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
Rbin-1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,457)
3239

>  <Formula> (1,457)
C13H12N4S

>  <MolWeight> (1,457)
256.32618

>  <Cat> (1,457)
S8376

>  <Name> (1,457)
Rbin-1

>  <Synonyms> (1,457)
Ribozinoindole-1

>  <Target> (1,457)
DNA/RNA Synthesis

>  <Form> (1,457)
free base

>  <CAS> (1,457)
328023-11-6

>  <URL> (1,457)
http://selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,458)
3242

>  <Formula> (1,458)
C14H24Cl2N4O2

>  <MolWeight> (1,458)
351.27196

>  <Cat> (1,458)
S8370

>  <Name> (1,458)
BGP-15 2HCl

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
PARP

>  <Form> (1,458)
dihydrochloride

>  <CAS> (1,458)
66611-37-8

>  <URL> (1,458)
http://selleckchem.com/products/bgp-15.html

$$$$
GDC-0084.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,459)
3247

>  <Formula> (1,459)
C18H22N8O2

>  <MolWeight> (1,459)
382.41968

>  <Cat> (1,459)
S8163

>  <Name> (1,459)
Paxalisib (GDC-0084)

>  <Synonyms> (1,459)
RG7666

>  <Target> (1,459)
mTOR,PI3K

>  <Form> (1,459)
free base

>  <CAS> (1,459)
1382979-44-3

>  <URL> (1,459)
http://selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,460)
3248

>  <Formula> (1,460)
C27H26N2O4S

>  <MolWeight> (1,460)
474.57134

>  <Cat> (1,460)
S8403

>  <Name> (1,460)
MX69

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
MDM2/MDMX

>  <Form> (1,460)
free base

>  <CAS> (1,460)
1005264-47-0

>  <URL> (1,460)
http://selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,461)
3249

>  <Formula> (1,461)
C19H31N3O6

>  <MolWeight> (1,461)
397.46594

>  <Cat> (1,461)
S7420

>  <Name> (1,461)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,461)
Cathepsin B Inhibitor IV

>  <Target> (1,461)
Cathepsin B,Cysteine Protease

>  <Form> (1,461)
free base

>  <CAS> (1,461)
147859-80-1

>  <URL> (1,461)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,462)
3250

>  <Formula> (1,462)
C13H18N2O5S

>  <MolWeight> (1,462)
314.35742

>  <Cat> (1,462)
S8433

>  <Name> (1,462)
NS-398 (NS398)

>  <Synonyms> (1,462)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,462)
COX

>  <Form> (1,462)
free base

>  <CAS> (1,462)
123653-11-2

>  <URL> (1,462)
http://selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/04122410062D

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    2.0644    8.9723    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
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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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M  END
>  <Mol_ID> (1,463)
3251

>  <Formula> (1,463)
C15H18ClIN2O2S

>  <MolWeight> (1,463)
452.73809

>  <Cat> (1,463)
S8388

>  <Name> (1,463)
ML-7 HCl

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
MLCK,PKA,PKC

>  <Form> (1,463)
hydrochloride

>  <CAS> (1,463)
110448-33-4

>  <URL> (1,463)
http://selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,464)
3252

>  <Formula> (1,464)
C43H66N6O8

>  <MolWeight> (1,464)
795.01954

>  <Cat> (1,464)
S8359

>  <Name> (1,464)
UNC3866

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
Histone Methyltransferase

>  <Form> (1,464)
free base

>  <CAS> (1,464)
1872382-47-2

>  <URL> (1,464)
http://selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/04122410062D

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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
3253

>  <Formula> (1,465)
C15H18ClNaO4

>  <MolWeight> (1,465)
320.74379

>  <Cat> (1,465)
S8244

>  <Name> (1,465)
Etomoxir sodium salt

>  <Synonyms> (1,465)
(R)-(+)-Etomoxir sodium salt

>  <Target> (1,465)
Apoptosis related,CPT,Transferase

>  <Form> (1,465)
sodium salt

>  <CAS> (1,465)
828934-41-4

>  <URL> (1,465)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,466)
3254

>  <Formula> (1,466)
C16H16N8O

>  <MolWeight> (1,466)
336.35124

>  <Cat> (1,466)
S7891

>  <Name> (1,466)
CC-115

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
DNA-PK,mTOR

>  <Form> (1,466)
free base

>  <CAS> (1,466)
1228013-15-7

>  <URL> (1,466)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/04122410062D

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mTOR

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free base

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1429639-50-8

>  <URL> (1,467)
http://selleckchem.com/products/cz415.html

$$$$
Apoptozole.cdx
csChFnd80/04122410062D

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C33H25F6N3O3

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>  <Name> (1,468)
Apoptozole

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Apoptosis Activator VII

>  <Target> (1,468)
Apoptosis related,HSP (HSP90)

>  <Form> (1,468)
free base

>  <CAS> (1,468)
1054543-47-3

>  <URL> (1,468)
http://selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,469)
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>  <Formula> (1,469)
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>  <Name> (1,469)
XMU-MP-1

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
MST

>  <Form> (1,469)
free base

>  <CAS> (1,469)
2061980-01-4

>  <URL> (1,469)
http://selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04122410062D

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>  <Formula> (1,470)
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>  <MolWeight> (1,470)
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>  <Cat> (1,470)
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>  <Name> (1,470)
Y-39983 HCl

>  <Synonyms> (1,470)
Y-33075 HCl

>  <Target> (1,470)
ROCK

>  <Form> (1,470)
dihydrochloride

>  <CAS> (1,470)
173897-44-4

>  <URL> (1,470)
http://selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04122410062D

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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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  3  1  0  0  0  0
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  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,471)
3263

>  <Formula> (1,471)
C10H17NO3

>  <MolWeight> (1,471)
199.24688

>  <Cat> (1,471)
S7724

>  <Name> (1,471)
Eprenetapopt (APR-246)

>  <Synonyms> (1,471)
PRIMA-1MET

>  <Target> (1,471)
Apoptosis related,Autophagy,p53

>  <Form> (1,471)
free base

>  <CAS> (1,471)
5291-32-7

>  <URL> (1,471)
http://selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/04122410062D

 20 19  0  0  0  0  0  0  0  0999 V2000
    7.4874    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3371    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (1,472)
3264

>  <Formula> (1,472)
C15H26Cl2N2O

>  <MolWeight> (1,472)
321.28574

>  <Cat> (1,472)
S8147

>  <Name> (1,472)
MS049

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Histone Methyltransferase,PRMT

>  <Form> (1,472)
dihydrochloride

>  <CAS> (1,472)
2095432-59-8

>  <URL> (1,472)
http://selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
3265

>  <Formula> (1,473)
C19H17ClN2O4

>  <MolWeight> (1,473)
372.80228

>  <Cat> (1,473)
S8328

>  <Name> (1,473)
CeMMEC1 HCl

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
DNA/RNA Synthesis

>  <Form> (1,473)
hydrochloride

>  <CAS> (1,473)
2095432-53-2

>  <URL> (1,473)
http://selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
   11.4619    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,474)
3266

>  <Formula> (1,474)
C21H20N2O3S

>  <MolWeight> (1,474)
380.4601

>  <Cat> (1,474)
S8448

>  <Name> (1,474)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (1,474)
N/A

>  <Target> (1,474)
ROCK

>  <Form> (1,474)
free base

>  <CAS> (1,474)
557782-81-7

>  <URL> (1,474)
http://selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
STO-609.cdx
csChFnd80/04122410062D

 24 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,475)
3267

>  <Formula> (1,475)
C19H10N2O3

>  <MolWeight> (1,475)
314.2943

>  <Cat> (1,475)
S8274

>  <Name> (1,475)
STO-609

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
AMPK,Autophagy,CaMK

>  <Form> (1,475)
free base

>  <CAS> (1,475)
52029-86-4

>  <URL> (1,475)
http://selleckchem.com/products/sto-609.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,480)
3274

>  <Formula> (1,480)
C10H9NaO4

>  <MolWeight> (1,480)
216.16583

>  <Cat> (1,480)
S4740

>  <Name> (1,480)
Sodium ferulate

>  <Synonyms> (1,480)
Ferulic acid sodium salt

>  <Target> (1,480)
5-HT Receptor

>  <Form> (1,480)
Sodium salt

>  <CAS> (1,480)
24276-84-4

>  <URL> (1,480)
http://selleckchem.com/products/ferulic-acid-sodium.html

$$$$
Monastrol.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,481)
3275

>  <Formula> (1,481)
C14H16N2O3S

>  <MolWeight> (1,481)
292.35344

>  <Cat> (1,481)
S8439

>  <Name> (1,481)
Monastrol

>  <Synonyms> (1,481)
(¡À)-Monastrol

>  <Target> (1,481)
Kinesin

>  <Form> (1,481)
free base

>  <CAS> (1,481)
329689-23-8

>  <URL> (1,481)
http://selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,482)
3276

>  <Formula> (1,482)
C22H23F3N4O4

>  <MolWeight> (1,482)
464.4376296

>  <Cat> (1,482)
S7169

>  <Name> (1,482)
Crenigacestat (LY3039478)

>  <Target> (1,482)
Gamma-secretase,Notch

>  <Form> (1,482)
free base

>  <CAS> (1,482)
1421438-81-4

>  <URL> (1,482)
http://selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,483)
3277

>  <Formula> (1,483)
C9H10O5

>  <MolWeight> (1,483)
198.1727

>  <Cat> (1,483)
S4741

>  <Name> (1,483)
Danshensu

>  <Synonyms> (1,483)
Salvianic acid A

>  <Target> (1,483)
P450 (e.g. CYP17)

>  <Form> (1,483)
free base

>  <CAS> (1,483)
76822-21-4

>  <URL> (1,483)
http://selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,484)
3278

>  <Formula> (1,484)
C25H40Cl2N4O3

>  <MolWeight> (1,484)
515.5161

>  <Cat> (1,484)
S7820

>  <Name> (1,484)
EPZ020411 2HCl

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
Histone Methyltransferase,PRMT

>  <Form> (1,484)
dihydrochloride

>  <CAS> (1,484)
2070015-25-5

>  <URL> (1,484)
http://selleckchem.com/products/epz020411.html

$$$$
GSK583.cdx
csChFnd80/04122410062D

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    7.2746    4.2000    0.0000 N   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
    9.7660    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007    1.3765    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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 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
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 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
3282

>  <Formula> (1,485)
C20H19FN4O2S

>  <MolWeight> (1,485)
398.4538632

>  <Cat> (1,485)
S8261

>  <Name> (1,485)
GSK583

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (1,485)
free base

>  <CAS> (1,485)
1346547-00-9

>  <URL> (1,485)
http://selleckchem.com/products/gsk583.html

$$$$
1400W.cdx
csChFnd80/04122410062D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1002    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    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
  1  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
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
3284

>  <Formula> (1,486)
C10H17Cl2N3

>  <MolWeight> (1,486)
250.16808

>  <Cat> (1,486)
S8337

>  <Name> (1,486)
1400W 2HCl

>  <Synonyms> (1,486)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,486)
NOS

>  <Form> (1,486)
dihydrochloride

>  <CAS> (1,486)
214358-33-5

>  <URL> (1,486)
http://selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0161    1.8139    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 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
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,487)
3285

>  <Formula> (1,487)
C27H25ClN6

>  <MolWeight> (1,487)
468.9806

>  <Cat> (1,487)
S8339

>  <Name> (1,487)
Miransertib (ARQ 092) HCl

>  <Synonyms> (1,487)
Miransertib

>  <Target> (1,487)
Akt

>  <Form> (1,487)
hydrochloride

>  <CAS> (1,487)
1313883-00-9

>  <URL> (1,487)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 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
    2.4249    4.9000    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
    1.2124    7.0000    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
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    3.6373    2.8000    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    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    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
  3  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
3287

>  <Formula> (1,488)
C21H25N7O

>  <MolWeight> (1,488)
391.4695

>  <Cat> (1,488)
S8456

>  <Name> (1,488)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (1,488)
PIK-III analogue

>  <Target> (1,488)
PI3K

>  <Form> (1,488)
free base

>  <CAS> (1,488)
1383716-46-8

>  <URL> (1,488)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3150    1.2790    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
  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
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 15 16  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
3288

>  <Formula> (1,489)
C13H12N6O2

>  <MolWeight> (1,489)
284.27338

>  <Cat> (1,489)
S8402

>  <Name> (1,489)
KRIBB11

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
Apoptosis related,HSP (HSP90)

>  <Form> (1,489)
free base

>  <CAS> (1,489)
342639-96-7

>  <URL> (1,489)
http://selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/04122410062D

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    0.0045    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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free base

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300817-68-9

>  <URL> (1,495)
http://selleckchem.com/products/bh3i-1.html

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1015474-32-4

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MPS1

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free base

>  <CAS> (1,497)
1554458-53-5

>  <URL> (1,497)
http://selleckchem.com/products/bay-1217389.html

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Sirtuin

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free base

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1429749-41-6

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CDK

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free base

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1453834-21-3

>  <URL> (1,499)
http://selleckchem.com/products/ldc4297-ldc044297.html

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Salermide.cdx
csChFnd80/04122410062D

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1105698-15-4

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125314-13-8

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    4.9172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5491    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  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11  6  1  0  0  0  0
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  9 16  1  0  0  0  0
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  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
3314

>  <Formula> (1,502)
C19H16N2O2

>  <MolWeight> (1,502)
304.34254

>  <Cat> (1,502)
S7958

>  <Name> (1,502)
Lificiguat (YC-1)

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
Guanylate Cyclase,HIF

>  <Form> (1,502)
free base

>  <CAS> (1,502)
170632-47-0

>  <URL> (1,502)
http://selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
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  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
 10  8  1  0  0  0  0
  8 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
3315

>  <Formula> (1,503)
C15H18O2

>  <MolWeight> (1,503)
230.30222

>  <Cat> (1,503)
S8291

>  <Name> (1,503)
Atractylenolide I

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Immunology & Inflammation related

>  <Form> (1,503)
free base

>  <CAS> (1,503)
73069-13-3

>  <URL> (1,503)
http://selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
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 11 22  1  0  0  0  0
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 27 22  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,504)
3316

>  <Formula> (1,504)
C22H19F2N3O4S

>  <MolWeight> (1,504)
459.4657664

>  <Cat> (1,504)
S8400

>  <Name> (1,504)
Mivebresib (ABBV-075)

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Apoptosis related,Epigenetic Reader Domain

>  <Form> (1,504)
free base

>  <CAS> (1,504)
1445993-26-9

>  <URL> (1,504)
http://selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/04122410062D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 30 32  2  0  0  0  0
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M  END
>  <Mol_ID> (1,505)
3317

>  <Formula> (1,505)
C24H26ClN5O3

>  <MolWeight> (1,505)
467.94794

>  <Cat> (1,505)
S8464

>  <Name> (1,505)
Citarinostat (ACY-241)

>  <Synonyms> (1,505)
HDAC-IN-2

>  <Target> (1,505)
HDAC

>  <Form> (1,505)
free base

>  <CAS> (1,505)
1316215-12-9

>  <URL> (1,505)
http://selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/04122410062D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   23
xH2O
M  END
>  <Mol_ID> (1,506)
3318

>  <Formula> (1,506)
C14H18ClN3O3RS

>  <MolWeight> (1,506)
343.82902

>  <Cat> (1,506)
S8208

>  <Name> (1,506)
Hydroxyfasudil (HA-1100) HCl

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
ROCK

>  <Form> (1,506)
hydrochloride

>  <CAS> (1,506)
155558-32-0 (HCl salt)

>  <URL> (1,506)
http://selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$

csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.0531    1.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8522    1.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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3319

>  <Formula> (1,507)
C21H18F3N5O

>  <MolWeight> (1,507)
413.3957296

>  <Cat> (1,507)
S2931

>  <Name> (1,507)
Aurora Kinase Inhibitor III

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
Aurora Kinase

>  <Form> (1,507)
Free Base

>  <CAS> (1,507)
879127-16-9

>  <URL> (1,507)
http://www.selleck.cn/products/aurora-kinase-inhibitor-iii.html

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E7449.cdx
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3320

>  <Formula> (1,508)
C18H15N5O

>  <MolWeight> (1,508)
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>  <Cat> (1,508)
S8419

>  <Name> (1,508)
Stenoparib (E7449)

>  <Synonyms> (1,508)
2X-121, MGI25036

>  <Target> (1,508)
PARP

>  <Form> (1,508)
free base

>  <CAS> (1,508)
1140964-99-3

>  <URL> (1,508)
http://selleckchem.com/products/e7449.html

$$$$
TGR-1202.cdx
csChFnd80/04122410062D

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umbralisib (TGR-1202)

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PI3K

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free base

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1532533-67-7

>  <URL> (1,509)
http://selleckchem.com/products/tgr-1202.html

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MK-8617.cdx
csChFnd80/04122410062D

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MK-8617

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
HIF

>  <Form> (1,510)
free base

>  <CAS> (1,510)
1187990-87-9

>  <URL> (1,510)
http://selleckchem.com/products/mk-8617.html

$$$$
B02.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,511)
3326

>  <Formula> (1,511)
C22H17N3O

>  <MolWeight> (1,511)
339.38988

>  <Cat> (1,511)
S8434

>  <Name> (1,511)
B02

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
DNA/RNA Synthesis

>  <Form> (1,511)
free base

>  <CAS> (1,511)
1290541-46-6

>  <URL> (1,511)
http://selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,512)
3327

>  <Formula> (1,512)
C23H26Cl2N2O2S

>  <MolWeight> (1,512)
465.43574

>  <Cat> (1,512)
S7648

>  <Name> (1,512)
OTS964

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
Apoptosis related,Autophagy,CDK,TOPK

>  <Form> (1,512)
dihydrochloride

>  <CAS> (1,512)
1338545-07-5

>  <URL> (1,512)
http://selleckchem.com/products/ots964.html

$$$$
PD-166866.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,513)
3329

>  <Formula> (1,513)
C20H24N6O3

>  <MolWeight> (1,513)
396.44296

>  <Cat> (1,513)
S8493

>  <Name> (1,513)
PD-166866 (PD166866)

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
FGFR

>  <Form> (1,513)
free base

>  <CAS> (1,513)
192705-79-6

>  <URL> (1,513)
http://selleckchem.com/products/pd-166866.html

$$$$
LF3.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,514)
3332

>  <Formula> (1,514)
C20H24N4O2S2

>  <MolWeight> (1,514)
416.56016

>  <Cat> (1,514)
S8474

>  <Name> (1,514)
LF3

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Wnt/beta-catenin

>  <Form> (1,514)
free base

>  <CAS> (1,514)
664969-54-4

>  <URL> (1,514)
http://selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
csChFnd80/04122410062D

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>  <Name> (1,515)
NMS-P118

>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
PARP

>  <Form> (1,515)
free base

>  <CAS> (1,515)
1262417-51-5

>  <URL> (1,515)
http://selleckchem.com/products/nms-p118.html

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Troglitazone (CS-045).cdx
csChFnd80/04122410062D

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3334

>  <Formula> (1,516)
C24H27NO5S

>  <MolWeight> (1,516)
441.53988

>  <Cat> (1,516)
S8432

>  <Name> (1,516)
Troglitazone (CS-045)

>  <Synonyms> (1,516)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (1,516)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (1,516)
free base

>  <CAS> (1,516)
97322-87-7

>  <URL> (1,516)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK6853.cdx
csChFnd80/04122410062D

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C22H27N5O3

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409.48148

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S8265

>  <Name> (1,517)
GSK6853

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Epigenetic Reader Domain

>  <Form> (1,517)
free base

>  <CAS> (1,517)
1910124-24-1

>  <URL> (1,517)
http://selleckchem.com/products/gsk6853.html

$$$$
GSK180736A.cdx
csChFnd80/04122410062D

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3336

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C19H16FN5O2

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GSK180736A (GSK180736)

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N/A

>  <Target> (1,518)
GRK

>  <Form> (1,518)
free base

>  <CAS> (1,518)
817194-38-0

>  <URL> (1,518)
http://selleckchem.com/products/gsk180736a.html

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M  END
>  <Mol_ID> (1,519)
3338

>  <Formula> (1,519)
C31H32ClN5O2S2

>  <MolWeight> (1,519)
606.20108

>  <Cat> (1,519)
S8481

>  <Name> (1,519)
SRT3025 HCl

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
Sirtuin

>  <Form> (1,519)
hydrochloride

>  <CAS> (1,519)
2070015-26-6

>  <URL> (1,519)
http://selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,520)
3339

>  <Formula> (1,520)
C17H15N5O3S

>  <MolWeight> (1,520)
369.3977

>  <Cat> (1,520)
S8496

>  <Name> (1,520)
EED226

>  <Synonyms> (1,520)
N/A

>  <Target> (1,520)
Epigenetic Reader Domain,Histone Methyltransferase

>  <Form> (1,520)
free base

>  <CAS> (1,520)
2083627-02-3

>  <URL> (1,520)
http://selleckchem.com/products/eed226.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,521)
3341

>  <Formula> (1,521)
C28H41Cl3N6O2

>  <MolWeight> (1,521)
600.02314

>  <Cat> (1,521)
S8006

>  <Name> (1,521)
BIX 01294

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
Autophagy,G9a/GLP,Histone Methyltransferase,NSD

>  <Form> (1,521)
trihydrochloride

>  <CAS> (1,521)
1392399-03-9

>  <URL> (1,521)
http://selleckchem.com/products/bix-01294.html

$$$$
YU238259.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,522)
3345

>  <Formula> (1,522)
C22H22ClN3O4S

>  <MolWeight> (1,522)
459.94578

>  <Cat> (1,522)
S8379

>  <Name> (1,522)
YU238259

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
DNA-PK

>  <Form> (1,522)
free base

>  <CAS> (1,522)
1943733-16-1

>  <URL> (1,522)
http://selleckchem.com/products/yu238259.html

$$$$
VLX1570.cdx
csChFnd80/04122410062D

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>  <Target> (1,523)
DUB

>  <Form> (1,523)
free base

>  <CAS> (1,523)
1431280-51-1

>  <URL> (1,523)
http://selleckchem.com/products/vlx1570.html

$$$$
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>  <Formula> (1,524)
C29H34Cl2F6N8O12

>  <MolWeight> (1,524)
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>  <Cat> (1,524)
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>  <Name> (1,524)
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>  <Synonyms> (1,524)
Trifluridine-Tipiracil Hydrochloride Mixture

>  <Target> (1,524)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (1,524)
hydrochloride

>  <CAS> (1,524)
733030-01-8

>  <URL> (1,524)
http://selleckchem.com/products/tas-102.html

$$$$
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>  <Synonyms> (1,525)
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>  <Target> (1,525)
DNA-PK

>  <Form> (1,525)
free base

>  <CAS> (1,525)
1879887-96-3

>  <URL> (1,525)
http://selleckchem.com/products/lturm34.html

$$$$
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.0000    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
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   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    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   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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 20 22  2  0  0  0  0
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 24 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
3355

>  <Formula> (1,526)
C20H30N4O11

>  <MolWeight> (1,526)
502.4724

>  <Cat> (1,526)
S7901

>  <Name> (1,526)
Ac-DEVD-CHO

>  <Synonyms> (1,526)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (1,526)
Caspase

>  <Form> (1,526)
free base

>  <CAS> (1,526)
169332-60-9

>  <URL> (1,526)
http://selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04122410062D

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    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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    3.6373    2.8000    0.0000 C   0  0  0  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
    0.0000    4.9000    0.0000 F   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
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    8.4871    0.0000    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
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    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 O   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  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  2  0  0  0  0
 18 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,527)
3356

>  <Formula> (1,527)
C17H17F2N5O3S

>  <MolWeight> (1,527)
409.4103864

>  <Cat> (1,527)
S8564

>  <Name> (1,527)
Verubecestat (MK-8931)

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
BACE

>  <Form> (1,527)
free base

>  <CAS> (1,527)
1286770-55-5

>  <URL> (1,527)
http://selleckchem.com/products/verubecestat.html

$$$$
A-196.cdx
csChFnd80/04122410062D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 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
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 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 14  1  0  0  0  0
  7 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
M  END
>  <Mol_ID> (1,528)
3357

>  <Formula> (1,528)
C18H16Cl2N4

>  <MolWeight> (1,528)
359.25244

>  <Cat> (1,528)
S7983

>  <Name> (1,528)
A-196

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
Histone Methyltransferase,SETD

>  <Form> (1,528)
free base

>  <CAS> (1,528)
1982372-88-2

>  <URL> (1,528)
http://selleckchem.com/products/a-196.html

$$$$
SGC2085.cdx
csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    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
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
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 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
  4 17  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,529)
3359

>  <Formula> (1,529)
C19H24N2O2

>  <MolWeight> (1,529)
312.40606

>  <Cat> (1,529)
S8340

>  <Name> (1,529)
SGC2085

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
Histone Methyltransferase,PRMT

>  <Form> (1,529)
free base

>  <CAS> (1,529)
1821908-48-8

>  <URL> (1,529)
http://selleckchem.com/products/sgc2085.html

$$$$
GDC-0326.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,530)
3362

>  <Formula> (1,530)
C19H22N6O3

>  <MolWeight> (1,530)
382.41638

>  <Cat> (1,530)
S8157

>  <Name> (1,530)
GDC-0326

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
PI3K

>  <Form> (1,530)
free base

>  <CAS> (1,530)
1282514-88-8

>  <URL> (1,530)
http://selleckchem.com/products/gdc-0326.html

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DPP

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HDAC

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free base

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1314891-22-9

>  <URL> (1,532)
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CDK

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1883423-59-3

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>  <Mol_ID> (1,535)
3371

>  <Formula> (1,535)
C33H27NO8

>  <MolWeight> (1,535)
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>  <Cat> (1,535)
S8519

>  <Name> (1,535)
A-317491

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
P2 Receptor

>  <Form> (1,535)
free base

>  <CAS> (1,535)
475205-49-3

>  <URL> (1,535)
http://selleckchem.com/products/a-317491.html

$$$$
GSK2982772.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,536)
3373

>  <Formula> (1,536)
C20H19N5O3

>  <MolWeight> (1,536)
377.39656

>  <Cat> (1,536)
S8484

>  <Name> (1,536)
GSK2982772

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
RIP kinase,TNF-alpha

>  <Form> (1,536)
free base

>  <CAS> (1,536)
1622848-92-3

>  <URL> (1,536)
http://selleckchem.com/products/gsk2982772.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,537)
3374

>  <Formula> (1,537)
C31H33N5O2S

>  <MolWeight> (1,537)
539.69102

>  <Cat> (1,537)
S8572

>  <Name> (1,537)
Amcasertib (BBI503)

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
Stemness kinase

>  <Form> (1,537)
free base

>  <CAS> (1,537)
1129403-56-0

>  <URL> (1,537)
http://selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,538)
3375

>  <Formula> (1,538)
C19H17NO5S

>  <MolWeight> (1,538)
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>  <Cat> (1,538)
S8589

>  <Name> (1,538)
SF2523

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (1,538)
free base

>  <CAS> (1,538)
1174428-47-7

>  <URL> (1,538)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/04122410062D

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>  <URL> (1,539)
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$$$$
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8-OH-DPAT (8-Hydroxy-DPAT)

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>  <Target> (1,540)
5-HT Receptor

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free base

>  <CAS> (1,540)
78950-78-4

>  <URL> (1,540)
http://selleckchem.com/products/8-oh-dpat-8-hydroxy-dpat.html

$$$$
LM-5005.cdx
csChFnd80/04122410062D

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HSP (HSP90)

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free base

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867164-40-7

>  <URL> (1,541)
http://selleckchem.com/products/trc051384.html

$$$$
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csChFnd80/04122410062D

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>  <Target> (1,542)
Autophagy

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1391426-24-6

>  <URL> (1,542)
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$$$$
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    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
  4 20  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,543)
3386

>  <Formula> (1,543)
C22H28O7

>  <MolWeight> (1,543)
404.45352

>  <Cat> (1,543)
S8558

>  <Name> (1,543)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
SGLT

>  <Form> (1,543)
hydrate

>  <CAS> (1,543)
1201913-82-7

>  <URL> (1,543)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/04122410062D

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    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,544)
3388

>  <Formula> (1,544)
C19H17N5O3

>  <MolWeight> (1,544)
363.36998

>  <Cat> (1,544)
S8581

>  <Name> (1,544)
Serabelisib (TAK-117)

>  <Synonyms> (1,544)
INK-1117, MLN-1117

>  <Target> (1,544)
PI3K

>  <Form> (1,544)
free base

>  <CAS> (1,544)
1268454-23-4

>  <URL> (1,544)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/04122410062D

  7  6  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  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
    4.8497    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
3390

>  <Formula> (1,545)
C2HCl2NaO2

>  <MolWeight> (1,545)
150.92391

>  <Cat> (1,545)
S8615

>  <Name> (1,545)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,545)
Dichloroacetic acid, bichloroacetic acid, BCA

>  <Target> (1,545)
Apoptosis related,Dehydrogenase,NKCC,ROS

>  <Form> (1,545)
sodium salt

>  <CAS> (1,545)
2156-56-1

>  <URL> (1,545)
http://selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/04122410062D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,546)
3392

>  <Formula> (1,546)
C15H14Cl3N3O4

>  <MolWeight> (1,546)
406.64836

>  <Cat> (1,546)
S8561

>  <Name> (1,546)
HJC0152

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
STAT

>  <Form> (1,546)
hydrochloride

>  <CAS> (1,546)
1420290-99-8

>  <URL> (1,546)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.3451    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,547)
3393

>  <Formula> (1,547)
C14H11ClN6O3

>  <MolWeight> (1,547)
346.72854

>  <Cat> (1,547)
S8596

>  <Name> (1,547)
Autophinib

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Autophagy,PI3K

>  <Form> (1,547)
free base

>  <CAS> (1,547)
1644443-47-9

>  <URL> (1,547)
http://selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/04122410062D

 32 36  0  0  0  0  0  0  0  0999 V2000
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   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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HIF

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934593-90-5

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Tucidinostat (Chidamide).cdx
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HDAC

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free base

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1616493-44-7

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3-TYP.cdx
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3-(1H-1,2,3-triazol-4-yl) pyridine

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Sirtuin

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free base

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120241-79-4

>  <URL> (1,550)
http://selleckchem.com/products/3-typ.html

$$$$
PF-06726304.cdx
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>  <Name> (1,551)
PF-06726304

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PF-6726304

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EZH1/2,Histone Methyltransferase

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free base

>  <CAS> (1,551)
1616287-82-1

>  <URL> (1,551)
http://selleckchem.com/products/pf-06726304.html

$$$$
ROC-325.cdx
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M  END
>  <Mol_ID> (1,552)
3408

>  <Formula> (1,552)
C28H27ClN4OS

>  <MolWeight> (1,552)
503.05818

>  <Cat> (1,552)
S8527

>  <Name> (1,552)
ROC-325

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Autophagy

>  <Form> (1,552)
free base

>  <CAS> (1,552)
1859141-26-6

>  <URL> (1,552)
http://selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,553)
3409

>  <Formula> (1,553)
C20H14ClN3O2

>  <MolWeight> (1,553)
363.79706

>  <Cat> (1,553)
S8632

>  <Name> (1,553)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Apoptosis related,Chk

>  <Form> (1,553)
free base

>  <CAS> (1,553)
516480-79-8

>  <URL> (1,553)
http://selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,554)
3410

>  <Formula> (1,554)
C22H27N7O2S

>  <MolWeight> (1,554)
453.56048

>  <Cat> (1,554)
S8534

>  <Name> (1,554)
Temuterkib (LY3214996)

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
ERK

>  <Form> (1,554)
free base

>  <CAS> (1,554)
1951483-29-6

>  <URL> (1,554)
http://selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/04122410062D

  6  4  0  0  0  0  0  0  0  0999 V2000
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?0.5H2SO4?
M  END
>  <Mol_ID> (1,555)
3413

>  <Formula> (1,555)
C2H6N2RS

>  <MolWeight> (1,555)
90.14744

>  <Cat> (1,555)
S3631

>  <Name> (1,555)
(S)-Methylisothiourea sulfate

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
ROS

>  <Form> (1,555)
sulfate

>  <CAS> (1,555)
867-44-7

>  <URL> (1,555)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,556)
3414

>  <Formula> (1,556)
C20H18N4O2S2

>  <MolWeight> (1,556)
410.51252

>  <Cat> (1,556)
S8588

>  <Name> (1,556)
ACSS2 inhibitor

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
ACSS2,RSV

>  <Form> (1,556)
free base

>  <CAS> (1,556)
508186-14-9

>  <URL> (1,556)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,557)
3415

>  <Formula> (1,557)
C3H17Na2O11P

>  <MolWeight> (1,557)
306.113781

>  <Cat> (1,557)
S3620

>  <Name> (1,557)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
phosphatase

>  <Form> (1,557)
sodium salt hydrate

>  <CAS> (1,557)
13408-09-8

>  <URL> (1,557)
http://selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,558)
3416

>  <Formula> (1,558)
C19H16ClNO3

>  <MolWeight> (1,558)
341.78824

>  <Cat> (1,558)
S8335

>  <Name> (1,558)
PF-06409577

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
AMPK

>  <Form> (1,558)
free base

>  <CAS> (1,558)
1467057-23-3

>  <URL> (1,558)
http://selleckchem.com/products/pf-06409577.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/04122410062D

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A   33
n
M  END
>  <Mol_ID> (1,559)
3421

>  <Formula> (1,559)
C16H27NO14RS

>  <MolWeight> (1,559)
489.44888

>  <Cat> (1,559)
S2416

>  <Name> (1,559)
Chondroitin sulfate

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
NF-¦ÊB

>  <Form> (1,559)
sulfate

>  <CAS> (1,559)
9007-28-7

>  <URL> (1,559)
http://selleckchem.com/products/chondroitin-sulfate.html

$$$$
MKC-3946.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,560)
3423

>  <Formula> (1,560)
C21H20N2O3S

>  <MolWeight> (1,560)
380.4601

>  <Cat> (1,560)
S8286

>  <Name> (1,560)
MKC-3946

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
IRE1

>  <Form> (1,560)
free base

>  <CAS> (1,560)
1093119-54-0

>  <URL> (1,560)
http://selleckchem.com/products/mkc-3946.html

$$$$
S3669 Carmustine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,561)
3426

>  <Formula> (1,561)
C5H9Cl2N3O2

>  <MolWeight> (1,561)
214.04986

>  <Cat> (1,561)
S3669

>  <Name> (1,561)
Carmustine

>  <Synonyms> (1,561)
bis-chloroethylnitrosourea, BCNU, BiCNU

>  <Target> (1,561)
DNA/RNA Synthesis

>  <Form> (1,561)
free base

>  <CAS> (1,561)
154-93-8

>  <URL> (1,561)
http://selleckchem.com/products/carmustine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,562)
3429

>  <Formula> (1,562)
C12H8ClI

>  <MolWeight> (1,562)
314.54939

>  <Cat> (1,562)
S8639

>  <Name> (1,562)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (1,562)
chloride

>  <CAS> (1,562)
4673-26-1

>  <URL> (1,562)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/04122410062D

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PORCN

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free base

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1243245-18-2

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>  <Name> (1,567)
COTI-2

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N/A

>  <Target> (1,567)
p53

>  <Form> (1,567)
free base

>  <CAS> (1,567)
1039455-84-9

>  <URL> (1,567)
http://selleckchem.com/products/coti-2.html

$$$$
GSK3326595 (EPZ015938).cdx
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>  <Formula> (1,568)
C24H32N6O3

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>  <Name> (1,568)
Pemrametostat (GSK3326595)

>  <Synonyms> (1,568)
EPZ015938

>  <Target> (1,568)
Histone Methyltransferase,PRMT

>  <Form> (1,568)
free base

>  <CAS> (1,568)
1616392-22-3

>  <URL> (1,568)
http://selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
csChFnd80/04122410062D

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3444

>  <Formula> (1,569)
C30H50O

>  <MolWeight> (1,569)
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>  <Cat> (1,569)
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>  <Name> (1,569)
Lupeol

>  <Synonyms> (1,569)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

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Immunology & Inflammation related

>  <Form> (1,569)
free base

>  <CAS> (1,569)
545-47-1

>  <URL> (1,569)
http://selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
csChFnd80/04122410062D

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>  <Formula> (1,570)
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>  <MolWeight> (1,570)
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>  <Cat> (1,570)
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>  <Name> (1,570)
iCRT3

>  <Synonyms> (1,570)
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>  <Target> (1,570)
Wnt/beta-catenin

>  <Form> (1,570)
free base

>  <CAS> (1,570)
901751-47-1

>  <URL> (1,570)
http://selleckchem.com/products/icrt3.html

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C188-9.cdx
csChFnd80/04122410062D

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>  <Formula> (1,571)
C27H21NO5S

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S8605

>  <Name> (1,571)
C188-9

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TTI 101

>  <Target> (1,571)
STAT

>  <Form> (1,571)
free base

>  <CAS> (1,571)
432001-19-9

>  <URL> (1,571)
http://selleckchem.com/products/c188-9.html

$$$$
OSS_128167.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,572)
3451

>  <Formula> (1,572)
C19H14N2O6

>  <MolWeight> (1,572)
366.32426

>  <Cat> (1,572)
S8627

>  <Name> (1,572)
OSS_128167

>  <Synonyms> (1,572)
SIRT6-IN-1

>  <Target> (1,572)
HBV,Sirtuin

>  <Form> (1,572)
free base

>  <CAS> (1,572)
887686-02-4

>  <URL> (1,572)
http://selleckchem.com/products/oss-128167.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,573)
3452

>  <Formula> (1,573)
C6H18O24P6

>  <MolWeight> (1,573)
660.035286

>  <Cat> (1,573)
S3793

>  <Name> (1,573)
Phytic acid

>  <Synonyms> (1,573)
Inositol polyphosphate, Inositol hexakisphosphate

>  <Target> (1,573)
Xanthine Oxidase

>  <Form> (1,573)
free base

>  <CAS> (1,573)
83-86-3

>  <URL> (1,573)
http://selleckchem.com/products/phytic-acid.html

$$$$
S3681.cdx
csChFnd80/04122410062D

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3456

>  <Formula> (1,574)
C31H52O3

>  <MolWeight> (1,574)
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>  <Cat> (1,574)
S3681

>  <Name> (1,574)
Vitamin E Acetate

>  <Synonyms> (1,574)
Tocopherol acetate

>  <Target> (1,574)
Vitamin

>  <Form> (1,574)
free base

>  <CAS> (1,574)
58-95-7

>  <URL> (1,574)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,575)
3462

>  <Formula> (1,575)
C7H14N2O3

>  <MolWeight> (1,575)
174.19766

>  <Cat> (1,575)
S3852

>  <Name> (1,575)
L-Theanine

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
Others

>  <Form> (1,575)
free base

>  <CAS> (1,575)
3081-61-6

>  <URL> (1,575)
http://selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,576)
3464

>  <Formula> (1,576)
C38H44N2O6

>  <MolWeight> (1,576)
624.76576

>  <Cat> (1,576)
S5144

>  <Name> (1,576)
Neferine

>  <Synonyms> (1,576)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,576)
Akt,Apoptosis related,Autophagy,HIV,NF-¦ÊB,Nrf2

>  <Form> (1,576)
free base

>  <CAS> (1,576)
2292-16-2

>  <URL> (1,576)
http://selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,577)
3468

>  <Formula> (1,577)
C10H14O

>  <MolWeight> (1,577)
150.21756

>  <Cat> (1,577)
S5157

>  <Name> (1,577)
Thymol

>  <Synonyms> (1,577)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,577)
Immunology & Inflammation related

>  <Form> (1,577)
free base

>  <CAS> (1,577)
89-83-8

>  <URL> (1,577)
http://selleckchem.com/products/thymol.html

$$$$
CA3.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,578)
3471

>  <Formula> (1,578)
C23H27N3O5S2

>  <MolWeight> (1,578)
489.60758

>  <Cat> (1,578)
S8661

>  <Name> (1,578)
CA3 (CIL56)

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Ferroptosis,ROS,TEAD,YAP

>  <Form> (1,578)
free base

>  <CAS> (1,578)
300802-28-2

>  <URL> (1,578)
http://selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/04122410062D

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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,579)
3472

>  <Formula> (1,579)
C19H12F5N5

>  <MolWeight> (1,579)
405.324096

>  <Cat> (1,579)
S8662

>  <Name> (1,579)
PTC-028

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
BMI-1

>  <Form> (1,579)
free base

>  <CAS> (1,579)
1782970-28-8

>  <URL> (1,579)
http://selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/04122410062D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  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
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,580)
3478

>  <Formula> (1,580)
C6H11NO2S

>  <MolWeight> (1,580)
161.22204

>  <Cat> (1,580)
S4791

>  <Name> (1,580)
S-allyl-L-cysteine

>  <Synonyms> (1,580)
S-Allylcysteine

>  <Target> (1,580)
Others

>  <Form> (1,580)
free base

>  <CAS> (1,580)
21593-77-1

>  <URL> (1,580)
http://selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4641    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    4.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8092    3.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    5.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    4.4431    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
3481

>  <Formula> (1,581)
C6H7NaO6

>  <MolWeight> (1,581)
198.10595

>  <Cat> (1,581)
S5133

>  <Name> (1,581)
Sodium erythorbate

>  <Synonyms> (1,581)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N, Isoascorbate C sodium, Sodium isoascorbate

>  <Target> (1,581)
Others

>  <Form> (1,581)
sodium salt

>  <CAS> (1,581)
6381-77-7

>  <URL> (1,581)
http://selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/04122410062D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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
    4.8497    0.0000    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
  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
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
3483

>  <Formula> (1,582)
C4H9NO2S

>  <MolWeight> (1,582)
135.18476

>  <Cat> (1,582)
S4786

>  <Name> (1,582)
S-Methyl-L-cysteine

>  <Synonyms> (1,582)
S-Methylcysteine

>  <Target> (1,582)
Others

>  <Form> (1,582)
free base

>  <CAS> (1,582)
1187-84-4

>  <URL> (1,582)
http://selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196    7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    8.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    9.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   10.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    9.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    8.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    6.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4116    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    4.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5660    5.6999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2790    4.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    5.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7196   12.0966    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  1  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 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  1  6  0  0  0
 14 24  1  6  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
3486

>  <Formula> (1,583)
C17H18N4O4

>  <MolWeight> (1,583)
342.34922

>  <Cat> (1,583)
S8479

>  <Name> (1,583)
LLY-284

>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
PRMT

>  <Form> (1,583)
free base

>  <CAS> (1,583)
2226515-75-7

>  <URL> (1,583)
https://www.selleckchem.com/products/lly-284.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04122410062D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
3492

>  <Formula> (1,584)
C6H6O4

>  <MolWeight> (1,584)
142.10944

>  <Cat> (1,584)
S5174

>  <Name> (1,584)
Kojic acid

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Fungal,Tyrosinase

>  <Form> (1,584)
free base

>  <CAS> (1,584)
501-30-4

>  <URL> (1,584)
http://selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/04122410062D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  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
  1 10  2  0  0  0  0
  5 10  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,585)
3496

>  <Formula> (1,585)
C22H20N2O4

>  <MolWeight> (1,585)
376.4052

>  <Cat> (1,585)
S5111

>  <Name> (1,585)
7-Ethylcamptothecin

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Topoisomerase

>  <Form> (1,585)
free base

>  <CAS> (1,585)
78287-27-1

>  <URL> (1,585)
http://selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/04122410062D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   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
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  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,586)
3499

>  <Formula> (1,586)
C6H6Na3O9P

>  <MolWeight> (1,586)
322.049511

>  <Cat> (1,586)
S5115

>  <Name> (1,586)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,586)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,586)
c-Met

>  <Form> (1,586)
sodium salt

>  <CAS> (1,586)
66170-10-3

>  <URL> (1,586)
http://selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/04122410062D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   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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  3  6  1  0  0  0  0
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  5  7  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,587)
3500

>  <Formula> (1,587)
C33H36N4O6

>  <MolWeight> (1,587)
584.66214

>  <Cat> (1,587)
S5116

>  <Name> (1,587)
Bilibubin

>  <Synonyms> (1,587)
Bilirubin

>  <Target> (1,587)
Others

>  <Form> (1,587)
free base

>  <CAS> (1,587)
635-65-4

>  <URL> (1,587)
http://selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   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 N   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
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    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
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    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  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,588)
3502

>  <Formula> (1,588)
C15H19N5O

>  <MolWeight> (1,588)
285.34426

>  <Cat> (1,588)
S8538

>  <Name> (1,588)
Ritlecitinib (PF-06651600)

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
JAK

>  <Form> (1,588)
free base

>  <CAS> (1,588)
1792180-81-4

>  <URL> (1,588)
http://selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6881    1.4004    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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M  END
>  <Mol_ID> (1,589)
3503

>  <Formula> (1,589)
C10H12O5

>  <MolWeight> (1,589)
212.19928

>  <Cat> (1,589)
S5113

>  <Name> (1,589)
Propyl gallate

>  <Synonyms> (1,589)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,589)
PPAR

>  <Form> (1,589)
free base

>  <CAS> (1,589)
121-79-9

>  <URL> (1,589)
http://selleckchem.com/products/propyl-gallate.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,590)
3505

>  <Formula> (1,590)
C8H8O4

>  <MolWeight> (1,590)
168.14672

>  <Cat> (1,590)
S5162

>  <Name> (1,590)
Isovanillic acid

>  <Synonyms> (1,590)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (1,590)
Immunology & Inflammation related

>  <Form> (1,590)
free base

>  <CAS> (1,590)
645-08-9

>  <URL> (1,590)
http://selleckchem.com/products/isovanillic-acid.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/04122410062D

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    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,591)
3511

>  <Formula> (1,591)
C17H28O6

>  <MolWeight> (1,591)
328.40062

>  <Cat> (1,591)
S5127

>  <Name> (1,591)
Spiculisporic Acid

>  <Synonyms> (1,591)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,591)
Others

>  <Form> (1,591)
free base

>  <CAS> (1,591)
469-77-2

>  <URL> (1,591)
http://selleckchem.com/products/spiculisporic-acid.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/04122410062D

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    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,592)
3518

>  <Formula> (1,592)
C22H24N2O8

>  <MolWeight> (1,592)
444.43456

>  <Cat> (1,592)
S5159

>  <Name> (1,592)
Doxycycline

>  <Synonyms> (1,592)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,592)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial,MMP

>  <Form> (1,592)
free base

>  <CAS> (1,592)
564-25-0

>  <URL> (1,592)
http://selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/04122410062D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.0900    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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  6 22  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
3520

>  <Formula> (1,593)
C29H44F2N6O2

>  <MolWeight> (1,593)
546.6954664

>  <Cat> (1,593)
S7230

>  <Name> (1,593)
UNC0642

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
G9a/GLP,Histone Methyltransferase

>  <Form> (1,593)
free base

>  <CAS> (1,593)
1481677-78-4

>  <URL> (1,593)
http://selleckchem.com/products/unc0642.html

$$$$
NGP 555.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 18  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,594)
3521

>  <Formula> (1,594)
C23H23FN4S

>  <MolWeight> (1,594)
406.5189232

>  <Cat> (1,594)
S8603

>  <Name> (1,594)
NGP 555

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Secretase

>  <Form> (1,594)
free base

>  <CAS> (1,594)
1304630-27-0

>  <URL> (1,594)
http://selleckchem.com/products/npg-555.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0654    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
3522

>  <Formula> (1,595)
C6H9N3O2

>  <MolWeight> (1,595)
155.15456

>  <Cat> (1,595)
S3989

>  <Name> (1,595)
L-?Histidine

>  <Synonyms> (1,595)
Glyoxaline-5-alanine

>  <Target> (1,595)
Others

>  <Form> (1,595)
free base

>  <CAS> (1,595)
71-00-1

>  <URL> (1,595)
https://www.selleckchem.com/products/l-histidine.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/04122410062D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,596)
3523

>  <Formula> (1,596)
C25H39NO3

>  <MolWeight> (1,596)
401.58206

>  <Cat> (1,596)
S4930

>  <Name> (1,596)
Cetilistat

>  <Synonyms> (1,596)
ATL962

>  <Target> (1,596)
Lipase

>  <Form> (1,596)
free base

>  <CAS> (1,596)
282526-98-1

>  <URL> (1,596)
http://selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,597)
3524

>  <Formula> (1,597)
C30H38N8O2

>  <MolWeight> (1,597)
542.67512

>  <Cat> (1,597)
S8607

>  <Name> (1,597)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (1,597)
N/A

>  <Target> (1,597)
EZH1/2,Histone Methyltransferase

>  <Form> (1,597)
free base

>  <CAS> (1,597)
1913252-04-6

>  <URL> (1,597)
http://selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,598)
3527

>  <Formula> (1,598)
C15H10O5

>  <MolWeight> (1,598)
270.2369

>  <Cat> (1,598)
S8696

>  <Name> (1,598)
2-D08

>  <Synonyms> (1,598)
2',3',4'-trihydroxy flavone

>  <Target> (1,598)
SUMO

>  <Form> (1,598)
free base

>  <CAS> (1,598)
144707-18-6

>  <URL> (1,598)
http://selleckchem.com/products/2-d08.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,599)
3534

>  <Formula> (1,599)
C25H27N5O10

>  <MolWeight> (1,599)
557.50938

>  <Cat> (1,599)
S5059

>  <Name> (1,599)
Pixantrone Maleate

>  <Synonyms> (1,599)
BBR-2778

>  <Target> (1,599)
Topoisomerase

>  <Form> (1,599)
dimaleate

>  <CAS> (1,599)
144675-97-8

>  <URL> (1,599)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,600)
3546

>  <Formula> (1,600)
C13H16N4O2

>  <MolWeight> (1,600)
260.29174

>  <Cat> (1,600)
S5200

>  <Name> (1,600)
Diaveridine

>  <Synonyms> (1,600)
AI3-23935, CCRIS-3784

>  <Target> (1,600)
DHFR

>  <Form> (1,600)
free base

>  <CAS> (1,600)
5355-16-8

>  <URL> (1,600)
http://selleckchem.com/products/diaveridine.html

$$$$
IWP-O1.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,601)
3558

>  <Formula> (1,601)
C26H20N6O

>  <MolWeight> (1,601)
432.4766

>  <Cat> (1,601)
S8645

>  <Name> (1,601)
IWP-O1

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
PORCN

>  <Form> (1,601)
free base

>  <CAS> (1,601)
2074607-48-8

>  <URL> (1,601)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,602)
3562

>  <Formula> (1,602)
C22H24ClFN4

>  <MolWeight> (1,602)
398.9041632

>  <Cat> (1,602)
S5058

>  <Name> (1,602)
Revaprazan Hydrochloride

>  <Synonyms> (1,602)
YH1885

>  <Target> (1,602)
ATPase,Proton Pump

>  <Form> (1,602)
HCl

>  <CAS> (1,602)
178307-42-1

>  <URL> (1,602)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,603)
3563

>  <Formula> (1,603)
C40H52Cl2N8O6

>  <MolWeight> (1,603)
811.79688

>  <Cat> (1,603)
S5062

>  <Name> (1,603)
Daclatasvir Dihydrochloride

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
HCV Protease

>  <Form> (1,603)
dihydrochloride

>  <CAS> (1,603)
1009119-65-6

>  <URL> (1,603)
https://www.selleckchem.com/products/daclatasvir-dihydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,604)
3567

>  <Formula> (1,604)
C21H17ClF4N4O4

>  <MolWeight> (1,604)
500.8306928

>  <Cat> (1,604)
S5077

>  <Name> (1,604)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (1,604)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (1,604)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (1,604)
monohydrate

>  <CAS> (1,604)
1019206-88-2

>  <URL> (1,604)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,605)
3568

>  <Formula> (1,605)
C16H15F6N5O

>  <MolWeight> (1,605)
407.3136192

>  <Cat> (1,605)
S5079

>  <Name> (1,605)
Sitagliptin

>  <Synonyms> (1,605)
MK-0431

>  <Target> (1,605)
DPP

>  <Form> (1,605)
free base

>  <CAS> (1,605)
486460-32-6

>  <URL> (1,605)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/04122410062D

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    4.8497    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> (1,606)
3577

>  <Formula> (1,606)
C14H11NOS

>  <MolWeight> (1,606)
241.30824

>  <Cat> (1,606)
S5304

>  <Name> (1,606)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,606)
2-APT

>  <Target> (1,606)
NADPH-oxidase

>  <Form> (1,606)
free base

>  <CAS> (1,606)
6631-94-3

>  <URL> (1,606)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,607)
3579

>  <Formula> (1,607)
C14H18N2O

>  <MolWeight> (1,607)
230.30552

>  <Cat> (1,607)
S5309

>  <Name> (1,607)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (1,607)
Isopropylantipyrine, Isopropyrine

>  <Target> (1,607)
COX

>  <Form> (1,607)
free base

>  <CAS> (1,607)
479-92-5

>  <URL> (1,607)
http://selleckchem.com/products/propyphenazone.html

$$$$
kira6.cdx
csChFnd80/04122410062D

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C28H25F3N6O

>  <MolWeight> (1,608)
518.5329096

>  <Cat> (1,608)
S8658

>  <Name> (1,608)
kira6

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
IRE1

>  <CAS> (1,608)
1589527-65-0

>  <URL> (1,608)
http://selleckchem.com/products/kira6.html

$$$$
SNS-314.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,609)
3585

>  <Formula> (1,609)
C18H15ClN6OS2

>  <MolWeight> (1,609)
430.9343

>  <Cat> (1,609)
S8699

>  <Name> (1,609)
SNS-314 Mesylate

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
Aurora Kinase

>  <Form> (1,609)
Mesylate

>  <CAS> (1,609)
1146618-41-8

>  <URL> (1,609)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,610)
3586

>  <Formula> (1,610)
C30H50

>  <MolWeight> (1,610)
410.718

>  <Cat> (1,610)
S4862

>  <Name> (1,610)
Squalene

>  <Synonyms> (1,610)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,610)
Fungal

>  <Form> (1,610)
free base

>  <CAS> (1,610)
111-02-4

>  <URL> (1,610)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,611)
3587

>  <Formula> (1,611)
C15H26O

>  <MolWeight> (1,611)
222.36634

>  <Cat> (1,611)
S4941

>  <Name> (1,611)
Farnesol

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
Antibiotics

>  <Form> (1,611)
free base

>  <CAS> (1,611)
4602-84-0

>  <URL> (1,611)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,612)
3589

>  <Formula> (1,612)
C10H18O

>  <MolWeight> (1,612)
154.24932

>  <Cat> (1,612)
S4957

>  <Name> (1,612)
Linalool

>  <Synonyms> (1,612)
Phantol

>  <Target> (1,612)
NMDAR

>  <Form> (1,612)
free base

>  <CAS> (1,612)
78-70-6

>  <URL> (1,612)
http://selleckchem.com/products/linalool.html

$$$$
S4970 Nerol.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,613)
3591

>  <Formula> (1,613)
C10H18O

>  <MolWeight> (1,613)
154.24932

>  <Cat> (1,613)
S4970

>  <Name> (1,613)
Nerol

>  <Synonyms> (1,613)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,613)
Fungal,ROS

>  <Form> (1,613)
free base

>  <CAS> (1,613)
106-25-2

>  <URL> (1,613)
http://selleckchem.com/products/nerol.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,614)
3600

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C23H18FN5O2

>  <MolWeight> (1,614)
415.4197232

>  <Cat> (1,614)
S8672

>  <Name> (1,614)
Tenalisib (RP6530)

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
PI3K

>  <Form> (1,614)
free base

>  <CAS> (1,614)
1639417-53-0

>  <URL> (1,614)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,615)
3601

>  <Formula> (1,615)
C20H20ClN5O2

>  <MolWeight> (1,615)
397.8581

>  <Cat> (1,615)
S8685

>  <Name> (1,615)
AS1517499

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
STAT

>  <Form> (1,615)
free base

>  <CAS> (1,615)
919486-40-1

>  <URL> (1,615)
http://selleckchem.com/products/as1517499.html

$$$$
S5073 Donepezil.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,616)
3616

>  <Formula> (1,616)
C24H29NO3

>  <MolWeight> (1,616)
379.49196

>  <Cat> (1,616)
S5073

>  <Name> (1,616)
Donepezil

>  <Synonyms> (1,616)
Aricept, Donepezilo

>  <Target> (1,616)
AChR

>  <Form> (1,616)
free base

>  <CAS> (1,616)
120014-06-4

>  <URL> (1,616)
http://selleckchem.com/products/donepezil.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/04122410062D

 35 35  0  0  0  0  0  0  0  0999 V2000
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   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,617)
3620

>  <Formula> (1,617)
C20H20N8Na2O5

>  <MolWeight> (1,617)
498.40294

>  <Cat> (1,617)
S5097

>  <Name> (1,617)
Methotrexate disodium

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
Dehydrogenase,DHFR

>  <Form> (1,617)
disodium salt

>  <CAS> (1,617)
7413-34-5

>  <URL> (1,617)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,618)
3626

>  <Formula> (1,618)
C10H13FN2O5

>  <MolWeight> (1,618)
260.2190232

>  <Cat> (1,618)
S5307

>  <Name> (1,618)
PSI-6206 (GS-331007)

>  <Synonyms> (1,618)
RO-2433

>  <Target> (1,618)
HCV Protease

>  <Form> (1,618)
free base

>  <CAS> (1,618)
863329-66-2

>  <URL> (1,618)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,619)
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>  <Formula> (1,619)
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>  <MolWeight> (1,619)
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>  <Cat> (1,619)
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>  <Name> (1,619)
Ombitasvir (ABT-267)

>  <Synonyms> (1,619)
N/A

>  <Target> (1,619)
HCV Protease

>  <Form> (1,619)
free base

>  <CAS> (1,619)
1258226-87-7

>  <URL> (1,619)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/04122410062D

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 54  1  1  0  0  0  0
 54 55  2  0  0  0  0
 44 56  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,620)
3628

>  <Formula> (1,620)
C40H43N7O7S

>  <MolWeight> (1,620)
765.87712

>  <Cat> (1,620)
S5404

>  <Name> (1,620)
Paritaprevir (ABT-450)

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
HCV Protease

>  <Form> (1,620)
free base

>  <CAS> (1,620)
1216941-48-8

>  <URL> (1,620)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/04122410062D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7595    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6979    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5999    7.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    7.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3186    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    8.7241    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 32  1  0  0  0  0
 27 29  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,621)
3630

>  <Formula> (1,621)
C30H32O9

>  <MolWeight> (1,621)
536.56968

>  <Cat> (1,621)
S3880

>  <Name> (1,621)
Schisantherin A

>  <Synonyms> (1,621)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (1,621)
NF-¦ÊB

>  <Form> (1,621)
free base

>  <CAS> (1,621)
58546-56-8

>  <URL> (1,621)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/04122410062D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
3641

>  <Formula> (1,622)
C13H18N2O6

>  <MolWeight> (1,622)
298.29182

>  <Cat> (1,622)
S5060

>  <Name> (1,622)
Metadoxine

>  <Synonyms> (1,622)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (1,622)
5-HT Receptor

>  <Form> (1,622)
salt

>  <CAS> (1,622)
74536-44-0

>  <URL> (1,622)
http://selleckchem.com/products/metadoxine.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,623)
3643

>  <Formula> (1,623)
C9H14N4O3

>  <MolWeight> (1,623)
226.23246

>  <Cat> (1,623)
S5226

>  <Name> (1,623)
L-carnosine

>  <Synonyms> (1,623)
Karnozin

>  <Target> (1,623)
Others

>  <Form> (1,623)
free base

>  <CAS> (1,623)
305-84-0

>  <URL> (1,623)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    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 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
3646

>  <Formula> (1,624)
C6H8N2O8

>  <MolWeight> (1,624)
236.13632

>  <Cat> (1,624)
S5229

>  <Name> (1,624)
Isosorbide dinitrate

>  <Synonyms> (1,624)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,624)
Guanylate Cyclase,NOS

>  <Form> (1,624)
free base

>  <CAS> (1,624)
87-33-2

>  <URL> (1,624)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04122410062D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    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
 13 18  1  6  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  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,625)
3653

>  <Formula> (1,625)
C10H16N5O8P

>  <MolWeight> (1,625)
365.236501

>  <Cat> (1,625)
S5284

>  <Name> (1,625)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,625)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,625)
AMPK

>  <Form> (1,625)
hydrate

>  <CAS> (1,625)
18422-05-4

>  <URL> (1,625)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04122410062D

 17 19  0  0  0  0  0  0  0  0999 V2000
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    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,626)
3657

>  <Formula> (1,626)
C13H8O4

>  <MolWeight> (1,626)
228.20022

>  <Cat> (1,626)
S5312

>  <Name> (1,626)
Urolithin A

>  <Synonyms> (1,626)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,626)
Mitophagy

>  <Form> (1,626)
free base

>  <CAS> (1,626)
1143-70-0

>  <URL> (1,626)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,627)
3658

>  <Formula> (1,627)
C15H9NO2

>  <MolWeight> (1,627)
235.23746

>  <Cat> (1,627)
S5315

>  <Name> (1,627)
PRT4165

>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
BMI-1,E3 Ligase 

>  <Form> (1,627)
free base

>  <CAS> (1,627)
31083-55-3

>  <URL> (1,627)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  2  0  0  0  0
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 13 14  2  0  0  0  0
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 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
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 17 16  1  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
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 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> (1,628)
3659

>  <Formula> (1,628)
C26H27N3O5S

>  <MolWeight> (1,628)
493.57468

>  <Cat> (1,628)
S5402

>  <Name> (1,628)
Dasabuvir (ABT-333)

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
HCV Protease

>  <Form> (1,628)
free base

>  <CAS> (1,628)
1132935-63-7

>  <URL> (1,628)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/04122410062D

 13 12  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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,629)
3662

>  <Formula> (1,629)
C8H12BrNO3

>  <MolWeight> (1,629)
250.08978

>  <Cat> (1,629)
S5324

>  <Name> (1,629)
Oxidopamine hydrobromide

>  <Synonyms> (1,629)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (1,629)
Dopamine Receptor

>  <Form> (1,629)
hydrobromide

>  <CAS> (1,629)
636-00-0

>  <URL> (1,629)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,630)
3666

>  <Formula> (1,630)
C12H22ClN

>  <MolWeight> (1,630)
215.76278

>  <Cat> (1,630)
S5484

>  <Name> (1,630)
Rimantadine Hydrochloride

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
DNA/RNA Synthesis

>  <Form> (1,630)
hydrochloride

>  <CAS> (1,630)
1501-84-4

>  <URL> (1,630)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5313 SC66.cdx
csChFnd80/04122410062D

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Akt

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871361-88-5

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HTHQ (1-O-Hexyl-2,3,5-trimethylhydroquinone)

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ROS

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148081-72-5

>  <URL> (1,632)
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O(6)-Cyclohexylmethylguanine

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CDK

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free base

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161058-83-9

>  <URL> (1,633)
http://selleckchem.com/products/nu2058.html

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csChFnd80/04122410062D

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C16H12O5

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Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

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Immunology & Inflammation related

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free base

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480-44-4

>  <URL> (1,634)
http://selleckchem.com/products/acacetin.html

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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 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
 23 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> (1,636)
3683

>  <Formula> (1,636)
C26H33NO2

>  <MolWeight> (1,636)
391.54572

>  <Cat> (1,636)
S5233

>  <Name> (1,636)
Fenretinide (NSC 374551)

>  <Synonyms> (1,636)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,636)
Retinoid Receptor

>  <Form> (1,636)
free base

>  <CAS> (1,636)
65646-68-6

>  <URL> (1,636)
http://selleckchem.com/products/fenretinide.html

$$$$
S5250 Darunavir.cdx
csChFnd80/04122410062D

 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> (1,637)
3685

>  <Formula> (1,637)
C27H37N3O7S

>  <MolWeight> (1,637)
547.66358

>  <Cat> (1,637)
S5250

>  <Name> (1,637)
Darunavir

>  <Synonyms> (1,637)
TMC114,DRV

>  <Target> (1,637)
COVID-19,HIV Protease

>  <Form> (1,637)
free base

>  <CAS> (1,637)
206361-99-1

>  <URL> (1,637)
http://selleckchem.com/products/darunavir.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04122410062D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  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
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  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
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,638)
3694

>  <Formula> (1,638)
C9H14Cl2N6O2

>  <MolWeight> (1,638)
309.15246

>  <Cat> (1,638)
S5293

>  <Name> (1,638)
Nimustine Hydrochloride

>  <Synonyms> (1,638)
Nidran hydrochloride

>  <Target> (1,638)
DNA/RNA Synthesis

>  <Form> (1,638)
hydrochloride

>  <CAS> (1,638)
55661-38-6

>  <URL> (1,638)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    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  1  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
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
3698

>  <Formula> (1,639)
C10H15N5O5

>  <MolWeight> (1,639)
285.2566

>  <Cat> (1,639)
S5297

>  <Name> (1,639)
Vidarabine monohydrate

>  <Synonyms> (1,639)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,639)
DNA/RNA Synthesis

>  <Form> (1,639)
hydrate

>  <CAS> (1,639)
24356-66-9

>  <URL> (1,639)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    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
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,640)
3709

>  <Formula> (1,640)
C8H8O4

>  <MolWeight> (1,640)
168.14672

>  <Cat> (1,640)
S5343

>  <Name> (1,640)
Vanillic acid

>  <Synonyms> (1,640)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,640)
NF-¦ÊB

>  <Form> (1,640)
free base

>  <CAS> (1,640)
121-34-6

>  <URL> (1,640)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/04122410062D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  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
    6.7622    3.6876    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
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,641)
3711

>  <Formula> (1,641)
C15H26O

>  <MolWeight> (1,641)
222.36634

>  <Cat> (1,641)
S5345

>  <Name> (1,641)
Nerolidol

>  <Synonyms> (1,641)
Peruviol

>  <Target> (1,641)
Parasite

>  <Form> (1,641)
free base

>  <CAS> (1,641)
7212-44-4

>  <URL> (1,641)
http://selleckchem.com/products/nerolidol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/04122410062D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,642)
3729

>  <Formula> (1,642)
C9H10N2O

>  <MolWeight> (1,642)
162.1885

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S5520

>  <Name> (1,642)
Phenidone

>  <Synonyms> (1,642)
1-phenyl-3-pyrazolidinone

>  <Target> (1,642)
COX,Lipoxygenase

>  <Form> (1,642)
free base

>  <CAS> (1,642)
92-43-3

>  <URL> (1,642)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,643)
3730

>  <Formula> (1,643)
C14H18N2O

>  <MolWeight> (1,643)
230.30552

>  <Cat> (1,643)
S8642

>  <Name> (1,643)
GSK'963

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
RIP kinase

>  <Form> (1,643)
free base

>  <CAS> (1,643)
2049868-46-2

>  <URL> (1,643)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,644)
3731

>  <Formula> (1,644)
C6H4K2NO8V

>  <MolWeight> (1,644)
347.23596

>  <Cat> (1,644)
S8651

>  <Name> (1,644)
bpV (HOpic)

>  <Synonyms> (1,644)
Bisperoxovanadium (HOpic)

>  <Target> (1,644)
PTEN

>  <Form> (1,644)
potassium

>  <CAS> (1,644)
722494-26-0

>  <URL> (1,644)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,645)
3737

>  <Formula> (1,645)
C6H5ClN2O4S

>  <MolWeight> (1,645)
236.6329

>  <Cat> (1,645)
S8728

>  <Name> (1,645)
PK11000

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
p53

>  <Form> (1,645)
free base

>  <CAS> (1,645)
38275-34-2

>  <URL> (1,645)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,646)
3739

>  <Formula> (1,646)
C21H28O2

>  <MolWeight> (1,646)
312.44582

>  <Cat> (1,646)
S3792

>  <Name> (1,646)
Guggulsterone E&Z

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
FXR

>  <Form> (1,646)
free base

>  <CAS> (1,646)
95975-55-6

>  <URL> (1,646)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,647)
3746

>  <Formula> (1,647)
C20H27NaO5S

>  <MolWeight> (1,647)
402.48015

>  <Cat> (1,647)
S4853

>  <Name> (1,647)
Ecabet sodium

>  <Synonyms> (1,647)
TA-2711, TA-2711E

>  <Target> (1,647)
ROS

>  <Form> (1,647)
sodium salt

>  <CAS> (1,647)
86408-72-2

>  <URL> (1,647)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  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
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
3758

>  <Formula> (1,648)
C14H10F3NO5

>  <MolWeight> (1,648)
329.2281096

>  <Cat> (1,648)
S5325

>  <Name> (1,648)
Nitisinone

>  <Synonyms> (1,648)
NTBC, Nitisone, SC0735

>  <Target> (1,648)
Others

>  <Form> (1,648)
free base

>  <CAS> (1,648)
104206-65-7

>  <URL> (1,648)
http://selleckchem.com/products/nitisinone.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/04122410062D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    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
  5  6  1  0  0  0  0
  6  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
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,649)
3770

>  <Formula> (1,649)
C29H31FN4O7

>  <MolWeight> (1,649)
566.5774432

>  <Cat> (1,649)
S5242

>  <Name> (1,649)
Cediranib Maleate

>  <Synonyms> (1,649)
AZD-2171 maleate

>  <Target> (1,649)
VEGFR

>  <Form> (1,649)
maleate

>  <CAS> (1,649)
857036-77-2

>  <URL> (1,649)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1260    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    2.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    2.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.8382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3569    2.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    4.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    3.3517    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
3773

>  <Formula> (1,650)
C14H18O3

>  <MolWeight> (1,650)
234.29092

>  <Cat> (1,650)
S5266

>  <Name> (1,650)
Stiripentol

>  <Synonyms> (1,650)
BCX2600

>  <Target> (1,650)
P450 (e.g. CYP17)

>  <CAS> (1,650)
49763-96-4

>  <URL> (1,650)
http://selleckchem.com/products/stiripentol.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  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
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,651)
3785

>  <Formula> (1,651)
C9H14N3O8P

>  <MolWeight> (1,651)
323.196521

>  <Cat> (1,651)
S5374

>  <Name> (1,651)
5'-Cytidylic acid

>  <Synonyms> (1,651)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,651)
DNA/RNA Synthesis

>  <Form> (1,651)
free base

>  <CAS> (1,651)
63-37-6

>  <URL> (1,651)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/04122410062D

 18 20  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
    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
    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    2.1000    0.0000 O   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
    7.2746    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
    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  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
M  END
>  <Mol_ID> (1,652)
3791

>  <Formula> (1,652)
C15H10O3

>  <MolWeight> (1,652)
238.2381

>  <Cat> (1,652)
S5380

>  <Name> (1,652)
7-Hydroxyflavone

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
P450 (e.g. CYP17)

>  <Form> (1,652)
free base

>  <CAS> (1,652)
6665-86-7

>  <URL> (1,652)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/04122410062D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
   10.9119    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
   12.1244    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
   13.3368    2.8000    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
   14.5492    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
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    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
  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
  4  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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,653)
3793

>  <Formula> (1,653)
C22H42O2

>  <MolWeight> (1,653)
338.56768

>  <Cat> (1,653)
S5383

>  <Name> (1,653)
Erucic acid

>  <Synonyms> (1,653)
cis-13-docosenoic acid

>  <Target> (1,653)
PI3K

>  <Form> (1,653)
free base

>  <CAS> (1,653)
112-86-7

>  <URL> (1,653)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04122410062D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,654)
3794

>  <Formula> (1,654)
C9H12N2Na3O15P3

>  <MolWeight> (1,654)
550.086573

>  <Cat> (1,654)
S5384

>  <Name> (1,654)
UTP Trisodium Salt

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
DNA/RNA Synthesis

>  <Form> (1,654)
Trisodium salt

>  <CAS> (1,654)
19817-92-6

>  <URL> (1,654)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    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  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
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,655)
3804

>  <Formula> (1,655)
C8H8O3

>  <MolWeight> (1,655)
152.14732

>  <Cat> (1,655)
S5425

>  <Name> (1,655)
Phenylglyoxal hydrate

>  <Synonyms> (1,655)
1-Phenylethanedione hydrate

>  <Target> (1,655)
Dehydrogenase

>  <Form> (1,655)
free base

>  <CAS> (1,655)
1075-06-5

>  <URL> (1,655)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/04122410062D

  7  6  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    2.1000    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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  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
M  END
>  <Mol_ID> (1,656)
3805

>  <Formula> (1,656)
C3H3BrO3

>  <MolWeight> (1,656)
166.95812

>  <Cat> (1,656)
S5426

>  <Name> (1,656)
Bromopyruvic acid

>  <Synonyms> (1,656)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (1,656)
Carbohydrate Metabolism

>  <Form> (1,656)
free base

>  <CAS> (1,656)
1113-59-3

>  <URL> (1,656)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5434 3-Methylpyrazole-5-carboxylic acid.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    1.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    2.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    4.9429    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  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
3812

>  <Formula> (1,657)
C5H6N2O2

>  <MolWeight> (1,657)
126.11334

>  <Cat> (1,657)
S5434

>  <Name> (1,657)
AS057278

>  <Synonyms> (1,657)
3-Methylpyrazole-5-carboxylic acid

>  <Target> (1,657)
Others

>  <Form> (1,657)
free base

>  <CAS> (1,657)
402-61-9

>  <URL> (1,657)
http://selleckchem.com/products/as057278.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/04122410062D

 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> (1,658)
3815

>  <Formula> (1,658)
C12H9ClO2S

>  <MolWeight> (1,658)
252.71666

>  <Cat> (1,658)
S5438

>  <Name> (1,658)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (1,658)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (1,658)
HDAC

>  <Form> (1,658)
free base

>  <CAS> (1,658)
1623-93-4

>  <URL> (1,658)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/04122410062D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    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
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
3816

>  <Formula> (1,659)
C8H6BrN

>  <MolWeight> (1,659)
196.04394

>  <Cat> (1,659)
S5439

>  <Name> (1,659)
5-Bromoindole

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
GSK-3

>  <Form> (1,659)
free base

>  <CAS> (1,659)
10075-50-0

>  <URL> (1,659)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/04122410062D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    2.1000    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
    4.8497    4.2000    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    2.8000    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
    4.8497    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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    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  2  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  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
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  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
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
3817

>  <Formula> (1,660)
C20H19NO8S

>  <MolWeight> (1,660)
433.43176

>  <Cat> (1,660)
S5440

>  <Name> (1,660)
Berberine Sulfate

>  <Synonyms> (1,660)
Umbellatine Sulfate

>  <Target> (1,660)
Bacterial

>  <Form> (1,660)
sulfate

>  <CAS> (1,660)
633-66-9

>  <URL> (1,660)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/04122410062D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8451    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    5.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854    1.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978    0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8850    2.4286    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,661)
3820

>  <Formula> (1,661)
C21H16N2O9S2

>  <MolWeight> (1,661)
504.48974

>  <Cat> (1,661)
S5445

>  <Name> (1,661)
AMI-1 (free acid)

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
Histone Methyltransferase,PRMT

>  <Form> (1,661)
free base

>  <CAS> (1,661)
134-47-4

>  <URL> (1,661)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    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  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
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,662)
3821

>  <Formula> (1,662)
C11H12O4

>  <MolWeight> (1,662)
208.21058

>  <Cat> (1,662)
S5451

>  <Name> (1,662)
Ferulic acid methyl ester

>  <Synonyms> (1,662)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,662)
Immunology & Inflammation related

>  <Form> (1,662)
free base

>  <CAS> (1,662)
2309-07-1

>  <URL> (1,662)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/04122410062D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,663)
3822

>  <Formula> (1,663)
C20H14ClNO4

>  <MolWeight> (1,663)
367.78246

>  <Cat> (1,663)
S5452

>  <Name> (1,663)
Sanguinarine chloride

>  <Synonyms> (1,663)
N/A

>  <Target> (1,663)
phosphatase,ROS

>  <Form> (1,663)
chloride

>  <CAS> (1,663)
5578-73-4

>  <URL> (1,663)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   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
    7.2746    6.3000    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    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
    3.6373    5.6000    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
    8.4834    7.0063    0.0000 C   0  0  2  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
    2.4249    3.5000    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
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  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    0.0000    0.0000 O   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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   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
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
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 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
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 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,664)
3823

>  <Formula> (1,664)
C21H20O12

>  <MolWeight> (1,664)
464.3763

>  <Cat> (1,664)
S5453

>  <Name> (1,664)
Hyperoside

>  <Synonyms> (1,664)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,664)
NF-¦ÊB

>  <Form> (1,664)
free base

>  <CAS> (1,664)
482-36-0

>  <URL> (1,664)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/04122410062D

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    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
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 15 14  1  1  0  0  0
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  8  7  1  1  0  0  0
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 31 36  1  0  0  0  0
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 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
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  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
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 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
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 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
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 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,665)
3824

>  <Formula> (1,665)
C42H68O13

>  <MolWeight> (1,665)
780.98152

>  <Cat> (1,665)
S5454

>  <Name> (1,665)
Saikosaponin D

>  <Synonyms> (1,665)
N/A

>  <Target> (1,665)
ATPase

>  <Form> (1,665)
free base

>  <CAS> (1,665)
20874-52-6

>  <URL> (1,665)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/04122410062D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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 12 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,666)
3826

>  <Formula> (1,666)
C20H20O4

>  <MolWeight> (1,666)
324.3704

>  <Cat> (1,666)
S5456

>  <Name> (1,666)
Isobavachalcone

>  <Synonyms> (1,666)
Corylifolinin

>  <Target> (1,666)
Bacterial

>  <Form> (1,666)
free base

>  <CAS> (1,666)
20784-50-3

>  <URL> (1,666)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/04122410062D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,667)
3827

>  <Formula> (1,667)
C22H26O11

>  <MolWeight> (1,667)
466.43524

>  <Cat> (1,667)
S5457

>  <Name> (1,667)
Curculigoside

>  <Synonyms> (1,667)
Curculigoside A

>  <Target> (1,667)
Immunology & Inflammation related

>  <Form> (1,667)
free base

>  <CAS> (1,667)
85643-19-2

>  <URL> (1,667)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/04122410062D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    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  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
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  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 19  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
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 39 44  1  0  0  0  0
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 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (1,668)
3828

>  <Formula> (1,668)
C29H36O15

>  <MolWeight> (1,668)
624.58714

>  <Cat> (1,668)
S5458

>  <Name> (1,668)
Verbascoside

>  <Synonyms> (1,668)
Acteoside, Kusaginin

>  <Target> (1,668)
Immunology & Inflammation related

>  <Form> (1,668)
free base

>  <CAS> (1,668)
61276-17-3

>  <URL> (1,668)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.2666    6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9000    5.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 20  1  0  0  0  0
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 32 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
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 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (1,669)
3830

>  <Formula> (1,669)
C27H30O14

>  <MolWeight> (1,669)
578.5187

>  <Cat> (1,669)
S5460

>  <Name> (1,669)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (1,669)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (1,669)
Others

>  <Form> (1,669)
free base

>  <CAS> (1,669)
64820-99-1

>  <URL> (1,669)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    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
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,670)
3834

>  <Formula> (1,670)
C20H16O5

>  <MolWeight> (1,670)
336.33804

>  <Cat> (1,670)
S5464

>  <Name> (1,670)
Psoralidin

>  <Synonyms> (1,670)
N/A

>  <Target> (1,670)
Estrogen/progestogen Receptor

>  <Form> (1,670)
free base

>  <CAS> (1,670)
18642-23-4

>  <URL> (1,670)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/04122410062D

 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
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  3  8  1  0  0  0  0
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  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
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 13 17  1  1  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,671)
3835

>  <Formula> (1,671)
C17H26O11

>  <MolWeight> (1,671)
406.38174

>  <Cat> (1,671)
S5465

>  <Name> (1,671)
Morroniside

>  <Synonyms> (1,671)
N/A

>  <Target> (1,671)
MMP,Pyroptosis

>  <Form> (1,671)
free base

>  <CAS> (1,671)
25406-64-8

>  <URL> (1,671)
http://selleckchem.com/products/morroniside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,672)
3850

>  <Formula> (1,672)
C14H8O9

>  <MolWeight> (1,672)
320.20792

>  <Cat> (1,672)
S5516

>  <Name> (1,672)
Ellagic Acid hydrate

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
Casein Kinase

>  <Form> (1,672)
monohydrate

>  <CAS> (1,672)
314041-08-2

>  <URL> (1,672)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5529 Galangin.cdx
csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,673)
3860

>  <Formula> (1,673)
C15H10O5

>  <MolWeight> (1,673)
270.2369

>  <Cat> (1,673)
S5529

>  <Name> (1,673)
Galangin

>  <Synonyms> (1,673)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,673)
P450 (e.g. CYP17)

>  <Form> (1,673)
free base

>  <CAS> (1,673)
548-83-4

>  <URL> (1,673)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/04122410062D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
3866

>  <Formula> (1,674)
C3H7NO3

>  <MolWeight> (1,674)
105.09258

>  <Cat> (1,674)
S5545

>  <Name> (1,674)
DL-Serine

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
PKM

>  <CAS> (1,674)
302-84-1

>  <URL> (1,674)
http://selleckchem.com/products/dl-serine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    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
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,675)
3869

>  <Formula> (1,675)
C17H26O3

>  <MolWeight> (1,675)
278.38654

>  <Cat> (1,675)
S5551

>  <Name> (1,675)
6-Paradol

>  <Synonyms> (1,675)
N/A

>  <Target> (1,675)
COX

>  <Form> (1,675)
free base

>  <CAS> (1,675)
27113-22-0

>  <URL> (1,675)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04122410062D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
3870

>  <Formula> (1,676)
C24H26N4O5S

>  <MolWeight> (1,676)
482.55204

>  <Cat> (1,676)
S5552

>  <Name> (1,676)
Amenamevir

>  <Synonyms> (1,676)
ASP2151

>  <Target> (1,676)
DNA/RNA Synthesis

>  <Form> (1,676)
free base

>  <CAS> (1,676)
841301-32-4

>  <URL> (1,676)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/04122410062D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    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
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  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
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  3 70  1  1  0  0  0
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  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 15 20  1  0  0  0  0
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 18 23  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,677)
3872

>  <Formula> (1,677)
C49H76O20

>  <MolWeight> (1,677)
985.11574

>  <Cat> (1,677)
S5554

>  <Name> (1,677)
Lanatoside C

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
Akt,Antiviral,Apoptosis related,Autophagy,JAK,mTOR,PI3K,STAT,Wnt/beta-catenin

>  <Form> (1,677)
free base

>  <CAS> (1,677)
17575-22-3

>  <URL> (1,677)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5575 2-Benzoxazolinone.cdx
csChFnd80/04122410062D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4349    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,678)
3885

>  <Formula> (1,678)
C7H5NO2

>  <MolWeight> (1,678)
135.1201

>  <Cat> (1,678)
S5575

>  <Name> (1,678)
2-Benzoxazolinone

>  <Synonyms> (1,678)
2-Hydroxybenzoxazole

>  <Target> (1,678)
Others

>  <Form> (1,678)
free base

>  <CAS> (1,678)
59-49-4

>  <URL> (1,678)
http://selleckchem.com/products/2-benzoxazolinone.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/04122410062D

 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
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  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
3887

>  <Formula> (1,679)
C7H4O6

>  <MolWeight> (1,679)
184.10306

>  <Cat> (1,679)
S5579

>  <Name> (1,679)
Chelidonic acid

>  <Synonyms> (1,679)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,679)
Caspase,Decarboxylase,Immunology & Inflammation related,Interleukins,NF-¦ÊB

>  <Form> (1,679)
free base

>  <CAS> (1,679)
99-32-1

>  <URL> (1,679)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/04122410062D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
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  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,680)
3889

>  <Formula> (1,680)
C9H14ClN3O5

>  <MolWeight> (1,680)
279.67756

>  <Cat> (1,680)
S5582

>  <Name> (1,680)
Cytarabine hydrochloride

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
DNA/RNA Synthesis

>  <Form> (1,680)
hydrochloride

>  <CAS> (1,680)
69-74-9

>  <URL> (1,680)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/04122410062D

 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> (1,681)
3891

>  <Formula> (1,681)
C10H20O

>  <MolWeight> (1,681)
156.2652

>  <Cat> (1,681)
S5584

>  <Name> (1,681)
Citronellol

>  <Synonyms> (1,681)
Dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,681)
Apoptosis related,Caspase,RIP kinase,ROS,TNF-alpha

>  <Form> (1,681)
free base

>  <CAS> (1,681)
106-22-9

>  <URL> (1,681)
http://selleckchem.com/products/citronellol.html

$$$$
S5595 3-Carene.cdx
csChFnd80/04122410062D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
3896

>  <Formula> (1,682)
C10H16

>  <MolWeight> (1,682)
136.23404

>  <Cat> (1,682)
S5595

>  <Name> (1,682)
3-Carene

>  <Synonyms> (1,682)
Carene, Delta-3-Carene

>  <Target> (1,682)
COX,phosphatase

>  <Form> (1,682)
free base

>  <CAS> (1,682)
13466-78-9

>  <URL> (1,682)
http://selleckchem.com/products/3-carene.html

$$$$
S5633 L-methionine.cdx
csChFnd80/04122410062D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    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  5  1  0  0  0  0
  2  6  2  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
M  END
>  <Mol_ID> (1,683)
3907

>  <Formula> (1,683)
C5H11NO2S

>  <MolWeight> (1,683)
149.21134

>  <Cat> (1,683)
S5633

>  <Name> (1,683)
L-methionine

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Others

>  <Form> (1,683)
free base

>  <CAS> (1,683)
63-68-3

>  <URL> (1,683)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/04122410062D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    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
  2  4  1  0  0  0  0
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  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,684)
3908

>  <Formula> (1,684)
C6H14N4O2

>  <MolWeight> (1,684)
174.20096

>  <Cat> (1,684)
S5634

>  <Name> (1,684)
L-arginine

>  <Synonyms> (1,684)
N/A

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
74-79-3

>  <URL> (1,684)
http://selleckchem.com/products/l-arginine.html

$$$$
UM-164.cdx
csChFnd80/04122410062D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9784    7.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5228    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0540    6.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7623    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546    2.2652    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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  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
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 26 27  1  0  0  0  0
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 30 31  2  0  0  0  0
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 30 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,685)
3911

>  <Formula> (1,685)
C30H31F3N8O3S

>  <MolWeight> (1,685)
640.6791496

>  <Cat> (1,685)
S8706

>  <Name> (1,685)
UM-164

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
p38 MAPK,Src

>  <Form> (1,685)
free base

>  <CAS> (1,685)
903564-48-7

>  <URL> (1,685)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/04122410062D

 27 28  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
   16.9741    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
   16.9741    0.7000    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  6  2  0  0  0  0
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 11  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,686)
3912

>  <Formula> (1,686)
C21H24O6

>  <MolWeight> (1,686)
372.41166

>  <Cat> (1,686)
S3917

>  <Name> (1,686)
Tetrahydrocurcumin

>  <Synonyms> (1,686)
Tetrahydrodiferuloylmethane, Tetrahydro Curcumin

>  <Target> (1,686)
P450 (e.g. CYP17)

>  <CAS> (1,686)
36062-04-1

>  <URL> (1,686)
https://www.selleckchem.com/products/tetrahydrocurcumin.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    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  9  1  0  0  0  0
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  6  8  2  0  0  0  0
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 20 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,687)
3913

>  <Formula> (1,687)
C20H18O6

>  <MolWeight> (1,687)
354.35332

>  <Cat> (1,687)
S3934

>  <Name> (1,687)
Acetyl Resveratrol

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
Others

>  <Form> (1,687)
free base

>  <CAS> (1,687)
42206-94-0

>  <URL> (1,687)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    4.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4742    6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6685    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,688)
3916

>  <Formula> (1,688)
C16H16O3

>  <MolWeight> (1,688)
256.29644

>  <Cat> (1,688)
S3937

>  <Name> (1,688)
Pterostilbene

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Others

>  <Form> (1,688)
free base

>  <CAS> (1,688)
537-42-8

>  <URL> (1,688)
https://www.selleckchem.com/products/pterostilbene.html

$$$$
S5265 TBB.cdx
csChFnd80/04122410062D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  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
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
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  5  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,689)
3927

>  <Formula> (1,689)
C6HBr4N3

>  <MolWeight> (1,689)
434.70824

>  <Cat> (1,689)
S5265

>  <Name> (1,689)
TBB

>  <Synonyms> (1,689)
4,5,6,7-tetrabromobenzotriazole

>  <Target> (1,689)
Casein Kinase

>  <CAS> (1,689)
17374-26-4

>  <URL> (1,689)
http://selleckchem.com/products/tbb.html

$$$$
S5357 Safinamide.cdx
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5167    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5167    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9437    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3643    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1573    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5743    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3641    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5743    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4287    1.3975    0.0000 C   0  0  2  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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 10 13  2  0  0  0  0
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 13 16  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,690)
3934

>  <Formula> (1,690)
C17H19FN2O2

>  <MolWeight> (1,690)
302.3433632

>  <Cat> (1,690)
S5357

>  <Name> (1,690)
Safinamide

>  <Synonyms> (1,690)
EMD-1195686, PNU-15774E

>  <Target> (1,690)
MAO

>  <Form> (1,690)
free base

>  <CAS> (1,690)
133865-89-1

>  <URL> (1,690)
http://selleckchem.com/products/safinamide.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,691)
3938

>  <Formula> (1,691)
C14H19NO

>  <MolWeight> (1,691)
217.30676

>  <Cat> (1,691)
S5369

>  <Name> (1,691)
Ethoxyquin

>  <Synonyms> (1,691)
Santoquin, Santoflex, Quinol

>  <Target> (1,691)
HSP (HSP90)

>  <Form> (1,691)
free base

>  <CAS> (1,691)
91-53-2

>  <URL> (1,691)
http://selleckchem.com/products/ethoxyquin.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  6 14  2  0  0  0  0
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  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
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 15 18  2  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,692)
3939

>  <Formula> (1,692)
C23H28O8

>  <MolWeight> (1,692)
432.46362

>  <Cat> (1,692)
S5373

>  <Name> (1,692)
Pseudolaric Acid B

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
Fungal

>  <CAS> (1,692)
82508-31-4

>  <URL> (1,692)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/04122410062D

 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
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>  <Mol_ID> (1,693)
3940

>  <Formula> (1,693)
C23H22ClN5O3

>  <MolWeight> (1,693)
451.90548

>  <Cat> (1,693)
S5388

>  <Name> (1,693)
Betrixaban

>  <Synonyms> (1,693)
PRT054021

>  <Target> (1,693)
Factor Xa

>  <Form> (1,693)
free base

>  <CAS> (1,693)
330942-05-7

>  <URL> (1,693)
https://www.selleckchem.com/products/betrixaban.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,694)
3941

>  <Formula> (1,694)
C27H26ClN5O7

>  <MolWeight> (1,694)
567.97764

>  <Cat> (1,694)
S5389

>  <Name> (1,694)
Betrixaban maleate

>  <Synonyms> (1,694)
N/A

>  <Target> (1,694)
Factor Xa

>  <Form> (1,694)
maleate

>  <CAS> (1,694)
936539-80-9

>  <URL> (1,694)
https://www.selleckchem.com/products/betrixaban-maleate.html

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,695)
3945

>  <Formula> (1,695)
C15H17NaO3

>  <MolWeight> (1,695)
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>  <Cat> (1,695)
S5412

>  <Name> (1,695)
Loxoprofen Sodium

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
Immunology & Inflammation related

>  <Form> (1,695)
sodium salt

>  <CAS> (1,695)
80382-23-6

>  <URL> (1,695)
https://www.selleckchem.com/products/loxoprofen-sodium.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,696)
3951

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C42H68O13

>  <MolWeight> (1,696)
780.98152

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S5466

>  <Name> (1,696)
Saikosaponin A

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
Immunology & Inflammation related

>  <Form> (1,696)
free base

>  <CAS> (1,696)
20736-09-8

>  <URL> (1,696)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,697)
3954

>  <Formula> (1,697)
C10H7N3O4S

>  <MolWeight> (1,697)
265.24528

>  <Cat> (1,697)
S5394

>  <Name> (1,697)
Tizoxanide

>  <Synonyms> (1,697)
Desacetyl-nitazoxanide

>  <Target> (1,697)
HCV Protease

>  <Form> (1,697)
free base

>  <CAS> (1,697)
173903-47-4

>  <URL> (1,697)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,698)
3956

>  <Formula> (1,698)
C17H14N2O6S

>  <MolWeight> (1,698)
374.36786

>  <Cat> (1,698)
S5648

>  <Name> (1,698)
Iguratimod

>  <Synonyms> (1,698)
T-614

>  <Target> (1,698)
Immunology & Inflammation related

>  <Form> (1,698)
free base

>  <CAS> (1,698)
123663-49-0

>  <URL> (1,698)
http://selleckchem.com/products/iguratimod.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,699)
3958

>  <Formula> (1,699)
C44H44CaN2O8S4

>  <MolWeight> (1,699)
897.16676

>  <Cat> (1,699)
S5712

>  <Name> (1,699)
Zofenopril calcium

>  <Synonyms> (1,699)
SQ-26991

>  <Target> (1,699)
RAAS

>  <Form> (1,699)
calcium salt

>  <CAS> (1,699)
81938-43-4

>  <URL> (1,699)
http://selleckchem.com/products/zofenopril-calcium.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,700)
3972

>  <Formula> (1,700)
C32H31BrN2O2

>  <MolWeight> (1,700)
555.50474

>  <Cat> (1,700)
S5623

>  <Name> (1,700)
Bedaquiline

>  <Synonyms> (1,700)
TMC-207, R207910

>  <Target> (1,700)
ATPase

>  <Form> (1,700)
free base

>  <CAS> (1,700)
843663-66-1

>  <URL> (1,700)
https://www.selleckchem.com/products/bedaquiline.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/04122410062D

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    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,701)
3979

>  <Formula> (1,701)
C9H12N5NaO4

>  <MolWeight> (1,701)
277.21245

>  <Cat> (1,701)
S5065

>  <Name> (1,701)
Ganciclovir sodium

>  <Synonyms> (1,701)
RS-21592 sodium, Cytovene IV sodium, BW 759 sodium, 2'-Nor-2'-deoxyguanosine sodium

>  <Target> (1,701)
CMV

>  <CAS> (1,701)
107910-75-8

>  <URL> (1,701)
https://www.selleckchem.com/products/ganciclovir-sodium.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/04122410062D

 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
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    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,702)
3981

>  <Formula> (1,702)
C9H10O5

>  <MolWeight> (1,702)
198.1727

>  <Cat> (1,702)
S5550

>  <Name> (1,702)
Ethyl gallate

>  <Synonyms> (1,702)
Phyllemblin, gallic acid ethyl ester

>  <Target> (1,702)
Bcl-2,Caspase

>  <CAS> (1,702)
831-61-8

>  <URL> (1,702)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Edoxaban.cdx
csChFnd80/04122410062D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 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> (1,703)
3995

>  <Formula> (1,703)
C31H40ClN7O8S2

>  <MolWeight> (1,703)
738.2744

>  <Cat> (1,703)
S7280

>  <Name> (1,703)
Edoxaban tosylate Monohydrate

>  <Synonyms> (1,703)
DU-176b

>  <Target> (1,703)
Factor Xa

>  <Form> (1,703)
Tosylate hydrate

>  <CAS> (1,703)
1229194-11-9

>  <URL> (1,703)
http://selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  3  6  2  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
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,704)
3996

>  <Formula> (1,704)
C7H8O2

>  <MolWeight> (1,704)
124.13722

>  <Cat> (1,704)
S9329

>  <Name> (1,704)
Orcinol

>  <Synonyms> (1,704)
5-Methylresorcinol; 3,5-ToluenediolOrcin; 5-Methyl-1,3-benzenediol; 3,5-Dihydroxytoluene

>  <Target> (1,704)
Others

>  <CAS> (1,704)
504-15-4

>  <URL> (1,704)
https://www.selleckchem.com/products/orcinol.html

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    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
    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
    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
    8.4870    4.2000    0.0000 O   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    0.0000    0.0000 O   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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 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  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
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,705)
4005

>  <Formula> (1,705)
C12H14O3

>  <MolWeight> (1,705)
206.23776

>  <Cat> (1,705)
S9350

>  <Name> (1,705)
Ethyl 4-Methoxycinnamate

>  <Synonyms> (1,705)
Ethyl p-methoxycinnamate, 4-Methoxycinnamic Acid Ethyl Ester, Ethyl methoxycinnamate, Ethyl para-methoxycinnamate

>  <Target> (1,705)
Fungal

>  <Form> (1,705)
free base

>  <CAS> (1,705)
24393-56-4

>  <URL> (1,705)
https://www.selleckchem.com/products/ethyl-4-methoxycinnamate.html

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/04122410062D

 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> (1,706)
4007

>  <Formula> (1,706)
C8H6N2O

>  <MolWeight> (1,706)
146.14604

>  <Cat> (1,706)
S9360

>  <Name> (1,706)
4-Hydroxyquinazoline

>  <Synonyms> (1,706)
Quinazolin-4-ol, 4-Quinazolinol

>  <Target> (1,706)
PARP

>  <Form> (1,706)
free base

>  <CAS> (1,706)
491-36-1

>  <URL> (1,706)
https://www.selleckchem.com/products/4-hydroxyquinazoline-.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/04122410062D

 11 11  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
    2.4249    2.8000    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
    2.4249    0.0000    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
    1.2124    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    4.2000    0.0000 O   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
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,707)
4016

>  <Formula> (1,707)
C8H8O3

>  <MolWeight> (1,707)
152.14732

>  <Cat> (1,707)
S9374

>  <Name> (1,707)
2',5'-Dihydroxyacetophenone

>  <Synonyms> (1,707)
DHAP, 2-Acetylhydroquinone, Quinacetophenone

>  <Target> (1,707)
ERK,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <CAS> (1,707)
490-78-8

>  <URL> (1,707)
https://www.selleckchem.com/products/2-5-dihydroxyacetophenone.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  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 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,708)
4018

>  <Formula> (1,708)
C15H24N2O2

>  <MolWeight> (1,708)
264.36326

>  <Cat> (1,708)
S9384

>  <Name> (1,708)
Sophocarpine Monohydrate

>  <Target> (1,708)
Immunology & Inflammation related

>  <Form> (1,708)
free base

>  <CAS> (1,708)
145572-44-7

>  <URL> (1,708)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9397 Alliin.cdx
csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
4024

>  <Formula> (1,709)
C6H11NO3S

>  <MolWeight> (1,709)
177.22144

>  <Cat> (1,709)
S9397

>  <Name> (1,709)
Alliin

>  <Synonyms> (1,709)
S-allyl cysteine sulfoxide, ACSO, 3-(Allylsulphinyl)-L-alanine

>  <Target> (1,709)
Others

>  <CAS> (1,709)
556-27-4

>  <URL> (1,709)
https://www.selleckchem.com/products/alliin.html

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/04122410062D

 67 72  0  0  0  0  0  0  0  0999 V2000
    9.6994    9.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    9.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   14.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   13.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366   16.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   14.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   11.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    9.7998    0.0000 O   0  0  0  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
   16.9739    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9739    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    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
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   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
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   12.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,710)
4026

>  <Formula> (1,710)
C41H32O26

>  <MolWeight> (1,710)
940.67718

>  <Cat> (1,710)
S9399

>  <Name> (1,710)
1,2,3,4,6-O-Pentagalloylglucose

>  <Target> (1,710)
Others

>  <Form> (1,710)
free base

>  <CAS> (1,710)
14937-32-7

>  <URL> (1,710)
https://www.selleckchem.com/products/o-pentagalloylglucose.html

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,711)
4027

>  <Formula> (1,711)
C22H28N2O4

>  <MolWeight> (1,711)
384.46872

>  <Cat> (1,711)
S9400

>  <Name> (1,711)
Rhynchophylline

>  <Synonyms> (1,711)
Mitrinermine

>  <Target> (1,711)
Calcium Channel

>  <Form> (1,711)
free base

>  <CAS> (1,711)
76-66-4

>  <URL> (1,711)
https://www.selleckchem.com/products/rhynchophylline.html

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/04122410062D

 53 56  0  0  0  0  0  0  0  0999 V2000
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 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
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 17 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,712)
4028

>  <Formula> (1,712)
C34H42O19

>  <MolWeight> (1,712)
754.68588

>  <Cat> (1,712)
S9401

>  <Name> (1,712)
3,6'-Disinapoyl sucrose

>  <Synonyms> (1,712)
Disinapoyl sucrose

>  <Target> (1,712)
Others

>  <Form> (1,712)
free base

>  <CAS> (1,712)
139891-98-8

>  <URL> (1,712)
https://www.selleckchem.com/products/3-6-disinapoyl-sucrose.html

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/04122410062D

 48 53  0  0  0  0  0  0  0  0999 V2000
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   13.4147    6.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.4147    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001    2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,713)
4030

>  <Formula> (1,713)
C36H58O9

>  <MolWeight> (1,713)
634.84032

>  <Cat> (1,713)
S9403

>  <Name> (1,713)
Ecliptasaponin A

>  <Target> (1,713)
Others

>  <Form> (1,713)
free base

>  <CAS> (1,713)
78285-90-2

>  <URL> (1,713)
https://www.selleckchem.com/products/ecliptasaponin-a.html

$$$$
S9406 Sauchinone.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,714)
4033

>  <Formula> (1,714)
C20H20O6

>  <MolWeight> (1,714)
356.3692

>  <Cat> (1,714)
S9406

>  <Name> (1,714)
Sauchinone

>  <Target> (1,714)
Immunology & Inflammation related

>  <CAS> (1,714)
177931-17-8

>  <URL> (1,714)
https://www.selleckchem.com/products/sauchinone.html

$$$$
S9407 Angoroside C.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,715)
4034

>  <Formula> (1,715)
C36H48O19

>  <MolWeight> (1,715)
784.75492

>  <Cat> (1,715)
S9407

>  <Name> (1,715)
Angoroside C

>  <Target> (1,715)
Immunology & Inflammation related

>  <Form> (1,715)
free base

>  <CAS> (1,715)
115909-22-3

>  <URL> (1,715)
https://www.selleckchem.com/products/angoroside-c.html

$$$$
S9411 Liensinine.cdx
csChFnd80/04122410062D

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    4.8484    5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4247    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3943    0.0000 O   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
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  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
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  8 17  1  0  0  0  0
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  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 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
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  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 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
 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
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 37 41  1  0  0  0  0
 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,716)
4038

>  <Formula> (1,716)
C37H42N2O6

>  <MolWeight> (1,716)
610.73918

>  <Cat> (1,716)
S9411

>  <Name> (1,716)
Liensinine

>  <Target> (1,716)
Immunology & Inflammation related

>  <Form> (1,716)
free base

>  <CAS> (1,716)
2586-96-1

>  <URL> (1,716)
https://www.selleckchem.com/products/liensinine.html

$$$$
S9413 Yangonin.cdx
csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4874    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0625    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    2.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    6.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.0008    0.0000 O   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  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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
4040

>  <Formula> (1,717)
C15H14O4

>  <MolWeight> (1,717)
258.26926

>  <Cat> (1,717)
S9413

>  <Name> (1,717)
Yangonin

>  <Synonyms> (1,717)
Y100550

>  <Target> (1,717)
Cannabinoid Receptor,Fungal

>  <Form> (1,717)
free base

>  <CAS> (1,717)
500-62-9

>  <URL> (1,717)
https://www.selleckchem.com/products/yangonin.html

$$$$
S9416 Triptonide.cdx
csChFnd80/04122410062D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.7112    5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7061    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,718)
4042

>  <Formula> (1,718)
C20H22O6

>  <MolWeight> (1,718)
358.38508

>  <Cat> (1,718)
S9416

>  <Name> (1,718)
Triptonide

>  <Target> (1,718)
Wnt/beta-catenin

>  <Form> (1,718)
free base

>  <CAS> (1,718)
38647-11-9

>  <URL> (1,718)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    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
    4.8496    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
    3.6371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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
   12.1243    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1998    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
   13.3367    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    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  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
 10  4  2  0  0  0  0
  7  5  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  9 12  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 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  1 14  1  0  0  0  0
 10 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 23 31  1  0  0  0  0
 23 22  1  1  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
4043

>  <Formula> (1,719)
C22H22O11

>  <MolWeight> (1,719)
462.40348

>  <Cat> (1,719)
S9417

>  <Name> (1,719)
Homoplantaginin

>  <Synonyms> (1,719)
Hispidulin-7-glucoside

>  <Target> (1,719)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (1,719)
free base

>  <CAS> (1,719)
17680-84-1

>  <URL> (1,719)
https://www.selleckchem.com/products/homoplantaginin.html

$$$$
S9418 Parishin B.cdx
csChFnd80/04122410062D

 51 54  0  0  0  0  0  0  0  0999 V2000
   14.7366    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    8.4871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3366    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366    9.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    9.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366    9.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8366    9.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9366   10.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5366    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9366    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6366    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8366    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4366    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,720)
4044

>  <Formula> (1,720)
C32H40O19

>  <MolWeight> (1,720)
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>  <Cat> (1,720)
S9418

>  <Name> (1,720)
Parishin B

>  <Target> (1,720)
Others

>  <Form> (1,720)
free base

>  <CAS> (1,720)
174972-79-3

>  <URL> (1,720)
https://www.selleckchem.com/products/parishin-b.html

$$$$
S9423 Narcissoside.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,721)
4048

>  <Formula> (1,721)
C28H32O16

>  <MolWeight> (1,721)
624.54408

>  <Cat> (1,721)
S9423

>  <Name> (1,721)
Narcissoside

>  <Target> (1,721)
Others

>  <Form> (1,721)
free base

>  <CAS> (1,721)
604-80-8

>  <URL> (1,721)
https://www.selleckchem.com/products/narcissoside.html

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,722)
4049

>  <Formula> (1,722)
C37H44Cl2N2O14

>  <MolWeight> (1,722)
811.65626

>  <Cat> (1,722)
S9424

>  <Name> (1,722)
Liensinine diperchlorate

>  <Target> (1,722)
Autophagy,Mitophagy

>  <Form> (1,722)
free base

>  <CAS> (1,722)
5088-90-4

>  <URL> (1,722)
https://www.selleckchem.com/products/liensinine-diperchlorate.html

$$$$
S9428 Brazilin.cdx
csChFnd80/04122410062D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    5.7896    1.4071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5493    3.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    1.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0050    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0388    3.5868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  2  0  0  0  0
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  4 11  1  0  0  0  0
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  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
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 13 18  1  0  0  0  0
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 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,723)
4052

>  <Formula> (1,723)
C16H14O5

>  <MolWeight> (1,723)
286.27936

>  <Cat> (1,723)
S9428

>  <Name> (1,723)
Brazilin

>  <Synonyms> (1,723)
Natural Red 24

>  <Target> (1,723)
Beta Amyloid

>  <Form> (1,723)
free base

>  <CAS> (1,723)
474-07-7

>  <URL> (1,723)
https://www.selleckchem.com/products/brazilin.html

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0490    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    8.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    9.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    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  2  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
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 14 18  2  0  0  0  0
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 18 22  1  0  0  0  0
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 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,724)
4055

>  <Formula> (1,724)
C22H24NO4+

>  <MolWeight> (1,724)
366.43026

>  <Cat> (1,724)
S9431

>  <Name> (1,724)
Dehydrocorydalin

>  <Target> (1,724)
Immunology & Inflammation related

>  <Form> (1,724)
free base

>  <CAS> (1,724)
30045-16-0

>  <URL> (1,724)
https://www.selleckchem.com/products/dehydrocorydalin.html

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/04122410062D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    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  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  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  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 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 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> (1,725)
4056

>  <Formula> (1,725)
C22H34O3

>  <MolWeight> (1,725)
346.50356

>  <Cat> (1,725)
S9432

>  <Name> (1,725)
Ginkgolic Acid

>  <Target> (1,725)
Histone Acetyltransferase,SUMO

>  <Form> (1,725)
free base

>  <CAS> (1,725)
22910-60-7

>  <URL> (1,725)
https://www.selleckchem.com/products/ginkgolic-acid-s9432.html

$$$$
S9434 8-Gingerol.cdx
csChFnd80/04122410062D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1391    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
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 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,726)
4057

>  <Formula> (1,726)
C19H30O4

>  <MolWeight> (1,726)
322.4391

>  <Cat> (1,726)
S9434

>  <Name> (1,726)
8-Gingerol

>  <Target> (1,726)
Others

>  <Form> (1,726)
free base

>  <CAS> (1,726)
23513-08-8

>  <URL> (1,726)
https://www.selleckchem.com/products/8-gingerol.html

$$$$
S9437 Echinatin.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    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
    9.6995    2.8000    0.0000 C   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
    7.2746    0.0000    0.0000 O   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
   10.9119    2.1000    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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
4060

>  <Formula> (1,727)
C16H14O4

>  <MolWeight> (1,727)
270.27996

>  <Cat> (1,727)
S9437

>  <Name> (1,727)
Echinatin

>  <Target> (1,727)
Immunology & Inflammation related

>  <Form> (1,727)
free base

>  <CAS> (1,727)
34221-41-5

>  <URL> (1,727)
https://www.selleckchem.com/products/echinatin.html

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  5 10  2  0  0  0  0
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  8 12  1  0  0  0  0
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  1  5  1  0  0  0  0
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 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,728)
4063

>  <Formula> (1,728)
C15H12O5

>  <MolWeight> (1,728)
272.25278

>  <Cat> (1,728)
S9440

>  <Name> (1,728)
Naringenin chalcone

>  <Synonyms> (1,728)
Chalconaringenin, Isosalipurpol, trans-2'4'6'4-tetrahydroxychalcone

>  <Target> (1,728)
Immunology & Inflammation related

>  <Form> (1,728)
free base

>  <CAS> (1,728)
73692-50-9

>  <URL> (1,728)
https://www.selleckchem.com/products/naringenin-chalcone.html

$$$$
S9441 Sibiricose A5.cdx
csChFnd80/04122410062D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    5.5397    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   10.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3739    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  6  0  0  0
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  9 12  1  0  0  0  0
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 31 34  1  6  0  0  0
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 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,729)
4064

>  <Formula> (1,729)
C22H30O14

>  <MolWeight> (1,729)
518.4652

>  <Cat> (1,729)
S9441

>  <Name> (1,729)
Sibiricose A5

>  <Target> (1,729)
Antioxidant

>  <Form> (1,729)
free base

>  <CAS> (1,729)
107912-97-0

>  <URL> (1,729)
https://www.selleckchem.com/products/sibiricose-a5.html

$$$$
S9442 Bergaptol.cdx
csChFnd80/04122410062D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.5900    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3499    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3499    4.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1573    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2127    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2163    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  2  0  0  0  0
  5 10  2  0  0  0  0
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
4065

>  <Formula> (1,730)
C11H6O4

>  <MolWeight> (1,730)
202.16294

>  <Cat> (1,730)
S9442

>  <Name> (1,730)
Bergaptol

>  <Synonyms> (1,730)
5-Hydroxypsoralen, 5-Hydroxyfuranocoumarin

>  <Target> (1,730)
P450 (e.g. CYP17)

>  <Form> (1,730)
free base

>  <CAS> (1,730)
486-60-2

>  <URL> (1,730)
https://www.selleckchem.com/products/bergaptol.html

$$$$

csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2695    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8446    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  4  9  2  0  0  0  0
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M  END
>  <Mol_ID> (1,731)
4073

>  <Formula> (1,731)
C11H12O3

>  <MolWeight> (1,731)
192.21118

>  <Cat> (1,731)
S5834

>  <Name> (1,731)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
Immunology & Inflammation related

>  <Form> (1,731)
ethyl ester

>  <CAS> (1,731)
7362-39-2

>  <URL> (1,731)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/04122410062D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   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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  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
4079

>  <Formula> (1,732)
C4H11Cl2N2O2P

>  <MolWeight> (1,732)
221.022101

>  <Cat> (1,732)
S5840

>  <Name> (1,732)
Palifosfamide

>  <Synonyms> (1,732)
ZIO-201, Isophosphamide mustard

>  <Target> (1,732)
DNA alkylator

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
31645-39-3

>  <URL> (1,732)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,733)
4080

>  <Formula> (1,733)
C11H14ClNO3

>  <MolWeight> (1,733)
243.68676

>  <Cat> (1,733)
S5841

>  <Name> (1,733)
DKM 2-93

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
E1 Activating

>  <Form> (1,733)
Free Base

>  <CAS> (1,733)
65836-72-8

>  <URL> (1,733)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/04122410062D

 35 38  0  0  0  0  0  0  0  0999 V2000
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    3.5535    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5520    7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5563    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,734)
4081

>  <Formula> (1,734)
C26H37N5O2

>  <MolWeight> (1,734)
451.60428

>  <Cat> (1,734)
S5842

>  <Name> (1,734)
Cabergoline

>  <Synonyms> (1,734)
FCE-21336

>  <Target> (1,734)
Dopamine Receptor

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
81409-90-7

>  <URL> (1,734)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,735)
4101

>  <Formula> (1,735)
C6H6Br6

>  <MolWeight> (1,735)
557.53584

>  <Cat> (1,735)
S5902

>  <Name> (1,735)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,735)
NSC7908

>  <Target> (1,735)
JAK

>  <Form> (1,735)
Free Base

>  <CAS> (1,735)
1837-91-8

>  <URL> (1,735)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,736)
4102

>  <Formula> (1,736)
C16H15N3O3

>  <MolWeight> (1,736)
297.3086

>  <Cat> (1,736)
S5903

>  <Name> (1,736)
JANEX-1

>  <Synonyms> (1,736)
WHI-P131

>  <Target> (1,736)
JAK

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
202475-60-3

>  <URL> (1,736)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
4103

>  <Formula> (1,737)
C16H13Br2N3O3

>  <MolWeight> (1,737)
455.10072

>  <Cat> (1,737)
S5904

>  <Name> (1,737)
WHI-P97

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
JAK

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
211555-05-4

>  <URL> (1,737)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/04122410062D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,738)
4104

>  <Formula> (1,738)
C8H16N2O4

>  <MolWeight> (1,738)
204.22364

>  <Cat> (1,738)
S5905

>  <Name> (1,738)
Suberohydroxamic acid

>  <Synonyms> (1,738)
suberic bishydroxamic acid

>  <Target> (1,738)
HDAC

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
38937-66-5

>  <URL> (1,738)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,739)
4110

>  <Formula> (1,739)
C21H16N2O2S

>  <MolWeight> (1,739)
360.42894

>  <Cat> (1,739)
S5913

>  <Name> (1,739)
Cambinol

>  <Synonyms> (1,739)
N/A

>  <Target> (1,739)
Phospholipase (e.g. PLA)

>  <Form> (1,739)
Free Base

>  <CAS> (1,739)
14513-15-6

>  <URL> (1,739)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,740)
4111

>  <Formula> (1,740)
C19H21BrN2O3S

>  <MolWeight> (1,740)
437.35064

>  <Cat> (1,740)
S5914

>  <Name> (1,740)
AK 7

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
Sirtuin

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
420831-40-9

>  <URL> (1,740)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,741)
4112

>  <Formula> (1,741)
C15H12N2O

>  <MolWeight> (1,741)
236.26858

>  <Cat> (1,741)
S5915

>  <Name> (1,741)
OAC2

>  <Synonyms> (1,741)
N/A

>  <Target> (1,741)
OCT

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
6019-39-2

>  <URL> (1,741)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,742)
4113

>  <Formula> (1,742)
C22H26N4O3

>  <MolWeight> (1,742)
394.46684

>  <Cat> (1,742)
S5916

>  <Name> (1,742)
GSK 5959

>  <Synonyms> (1,742)
N/A

>  <Target> (1,742)
Epigenetic Reader Domain

>  <Form> (1,742)
Free Base

>  <CAS> (1,742)
901245-65-6

>  <URL> (1,742)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (1,743)
4114

>  <Formula> (1,743)
C22H23N5O2

>  <MolWeight> (1,743)
389.45032

>  <Cat> (1,743)
S5917

>  <Name> (1,743)
Solcitinib

>  <Synonyms> (1,743)
GLPG0778, GSK2586184

>  <Target> (1,743)
JAK

>  <Form> (1,743)
Free Base

>  <CAS> (1,743)
1206163-45-2

>  <URL> (1,743)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/04122410062D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,744)
4115

>  <Formula> (1,744)
C22H15FN4O2S

>  <MolWeight> (1,744)
418.4435032

>  <Cat> (1,744)
S5918

>  <Name> (1,744)
CAY10602

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
Sirtuin

>  <Form> (1,744)
Free Base

>  <CAS> (1,744)
374922-43-7

>  <URL> (1,744)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/04122410062D

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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
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
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 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
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 21 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,745)
4117

>  <Formula> (1,745)
C24H24N2O3

>  <MolWeight> (1,745)
388.45896

>  <Cat> (1,745)
S5920

>  <Name> (1,745)
CA-5f

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
Autophagy

>  <Form> (1,745)
Free Base

>  <CAS> (1,745)
1370032-19-1

>  <URL> (1,745)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/04122410062D

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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
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,746)
4122

>  <Formula> (1,746)
C11H16ClN5

>  <MolWeight> (1,746)
253.73124

>  <Cat> (1,746)
S5927

>  <Name> (1,746)
Proguanil

>  <Synonyms> (1,746)
chlorguanide, chloroguanide

>  <Target> (1,746)
Anti-infection,DHFR

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
500-92-5

>  <URL> (1,746)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  4  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,747)
4123

>  <Formula> (1,747)
C15H22O

>  <MolWeight> (1,747)
218.33458

>  <Cat> (1,747)
S5928

>  <Name> (1,747)
Zerumbone

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
Others

>  <Form> (1,747)
Free Base

>  <CAS> (1,747)
471-05-6

>  <URL> (1,747)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,748)
4124

>  <Formula> (1,748)
C13H22O4

>  <MolWeight> (1,748)
242.31138

>  <Cat> (1,748)
S5929

>  <Name> (1,748)
4-Octyl Itaconate

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Nrf2

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
3133-16-2

>  <URL> (1,748)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (1,749)
4127

>  <Formula> (1,749)
C13H15N3O2S

>  <MolWeight> (1,749)
277.3421

>  <Cat> (1,749)
S5933

>  <Name> (1,749)
K 858

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
Kinesin

>  <Form> (1,749)
Free Base

>  <CAS> (1,749)
72926-24-0

>  <URL> (1,749)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/04122410062D

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    1.2124    3.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3425    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7673    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9798    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1922    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    1.6125    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  7  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 13  1  0  0  0  0
  8 13  2  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
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,750)
4129

>  <Formula> (1,750)
C19H33NO2

>  <MolWeight> (1,750)
307.47082

>  <Cat> (1,750)
S5950

>  <Name> (1,750)
Fingolimod

>  <Synonyms> (1,750)
FTY-720A, FTY-720

>  <Target> (1,750)
S1P Receptor

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
162359-55-9

>  <URL> (1,750)
https://www.selleckchem.com/products/fingolimod.html

$$$$

csChFnd80/04122410062D

 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
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    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
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,751)
4133

>  <Formula> (1,751)
C16H11Cl2FO2

>  <MolWeight> (1,751)
325.1617432

>  <Cat> (1,751)
S7323

>  <Name> (1,751)
Itanapraced (CHF 5074)

>  <Synonyms> (1,751)
CSP-1103

>  <Target> (1,751)
Secretase,Secretase

>  <Form> (1,751)
Free Base

>  <CAS> (1,751)
749269-83-8

>  <URL> (1,751)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8879    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  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
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,752)
4136

>  <Formula> (1,752)
C17H13ClNO5P

>  <MolWeight> (1,752)
377.715581

>  <Cat> (1,752)
S8409

>  <Name> (1,752)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
Epigenetic Reader Domain

>  <Form> (1,752)
Free Base

>  <CAS> (1,752)
18228-17-6

>  <URL> (1,752)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/04122410062D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 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
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  1  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
4137

>  <Formula> (1,753)
C16H20BrN5O

>  <MolWeight> (1,753)
378.2669

>  <Cat> (1,753)
S8526

>  <Name> (1,753)
GDC-0575 (ARRY-575)

>  <Synonyms> (1,753)
RG7741

>  <Target> (1,753)
Chk

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
1196541-47-5

>  <URL> (1,753)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
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 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
4139

>  <Formula> (1,754)
C23H14ClF3N6O

>  <MolWeight> (1,754)
482.8450696

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PI3K

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>  <CAS> (1,754)
1362850-20-1

>  <URL> (1,754)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

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csChFnd80/04122410062D

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>  <Mol_ID> (1,755)
4140

>  <Formula> (1,755)
C16H15FN4O

>  <MolWeight> (1,755)
298.3149032

>  <Cat> (1,755)
S8592

>  <Name> (1,755)
Pamiparib (BGB-290)

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
PARP

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
1446261-44-4

>  <URL> (1,755)
http://www.selleckchem.com/products/bgb-290.html

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csChFnd80/04122410062D

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4143

>  <Formula> (1,756)
C24H18ClN3O3

>  <MolWeight> (1,756)
431.87102

>  <Cat> (1,756)
S8654

>  <Name> (1,756)
ex229 (compound 991)

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
AMPK

>  <Form> (1,756)
Free Base

>  <CAS> (1,756)
1219739-36-2

>  <URL> (1,756)
http://www.selleckchem.com/products/ex229-compound-991.html

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csChFnd80/04122410062D

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4147

>  <Formula> (1,757)
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>  <MolWeight> (1,757)
415.46284

>  <Cat> (1,757)
S8714

>  <Name> (1,757)
INCB057643

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
Epigenetic Reader Domain

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
1820889-23-3

>  <URL> (1,757)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/04122410062D

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4148

>  <Formula> (1,758)
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>  <MolWeight> (1,758)
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>  <Cat> (1,758)
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>  <Target> (1,758)
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>  <Form> (1,758)
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>  <CAS> (1,758)
2138861-99-9

>  <URL> (1,758)
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M  END
>  <Mol_ID> (1,763)
4158

>  <Formula> (1,763)
C21H25F3N6O2

>  <MolWeight> (1,763)
450.4574096

>  <Cat> (1,763)
S8752

>  <Name> (1,763)
leniolisib (CDZ 173)

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
PI3K

>  <Form> (1,763)
Free Base

>  <CAS> (1,763)
1354690-24-6

>  <URL> (1,763)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/04122410062D

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4163

>  <Formula> (1,764)
C29H24FN7O

>  <MolWeight> (1,764)
505.5455632

>  <Cat> (1,764)
S8761

>  <Name> (1,764)
Adavivint (SM04690)

>  <Synonyms> (1,764)
Lorecivivint

>  <Target> (1,764)
Wnt/beta-catenin

>  <Form> (1,764)
Free Base

>  <CAS> (1,764)
1467093-03-3

>  <URL> (1,764)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,765)
4164

>  <Formula> (1,765)
C16H16N4O2

>  <MolWeight> (1,765)
296.32384

>  <Cat> (1,765)
S8763

>  <Name> (1,765)
ZL0420

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
Epigenetic Reader Domain

>  <Form> (1,765)
Free Base

>  <CAS> (1,765)
2229039-45-4

>  <URL> (1,765)
http://www.selleckchem.com/products/zl0420.html

$$$$

csChFnd80/04122410062D

 36 41  0  0  0  0  0  0  0  0999 V2000
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4165

>  <Formula> (1,766)
C26H23FN8O

>  <MolWeight> (1,766)
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>  <Cat> (1,766)
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>  <Name> (1,766)
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>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Autophagy

>  <Form> (1,766)
Free Base

>  <CAS> (1,766)
1807988-47-1

>  <URL> (1,766)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    2.4249    5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 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
 15 19  1  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
 12 22  2  0  0  0  0
 12 23  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
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M  END
>  <Mol_ID> (1,767)
4166

>  <Formula> (1,767)
C19H15ClN2O4S2

>  <MolWeight> (1,767)
434.9164

>  <Cat> (1,767)
S8770

>  <Name> (1,767)
Lanifibranor (IVA-337)

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
PPAR

>  <Form> (1,767)
Free Base

>  <CAS> (1,767)
927961-18-0

>  <URL> (1,767)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/04122410062D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  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  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 11  1  0  0  0  0
 15 18  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  8  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,768)
4167

>  <Formula> (1,768)
C23H32N2O2

>  <MolWeight> (1,768)
368.51238

>  <Cat> (1,768)
S8771

>  <Name> (1,768)
IDF-11774

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
HIF

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
1429054-28-3

>  <URL> (1,768)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/04122410062D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,769)
4168

>  <Formula> (1,769)
C6H12O5

>  <MolWeight> (1,769)
164.15648

>  <Cat> (1,769)
S9002

>  <Name> (1,769)
L-Fucose

>  <Synonyms> (1,769)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (1,769)
Others

>  <Form> (1,769)
free base

>  <CAS> (1,769)
2438-80-4

>  <URL> (1,769)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/04122410062D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
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  6 13  1  0  0  0  0
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  7 11  1  0  0  0  0
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 24 29  1  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
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 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,770)
4173

>  <Formula> (1,770)
C29H39NO9

>  <MolWeight> (1,770)
545.62126

>  <Cat> (1,770)
S9015

>  <Name> (1,770)
Homoharringtonine (CGX-635)

>  <Synonyms> (1,770)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (1,770)
STAT

>  <CAS> (1,770)
26833-87-4

>  <URL> (1,770)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/04122410062D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 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
  9 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
  8 17  2  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  7 18  2  0  0  0  0
  6 19  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,771)
4175

>  <Formula> (1,771)
C18H14O3

>  <MolWeight> (1,771)
278.30196

>  <Cat> (1,771)
S9020

>  <Name> (1,771)
Dihydrotanshinone I

>  <Synonyms> (1,771)
15,16-dihydrotanshinone I

>  <Target> (1,771)
Others

>  <Form> (1,771)
free base

>  <CAS> (1,771)
87205-99-0

>  <URL> (1,771)
https://www.selleckchem.com/products/dihydrotanshinone-i.html

$$$$
S9026 Hastatoside.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1702    8.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    6.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    4.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847    6.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    4.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9960    4.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    4.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5993    6.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7935    6.5426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847   10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106    4.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8139   10.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    5.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 19  1  1  0  0  0
 10  2  2  0  0  0  0
 16  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  1  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 11  1  1  0  0  0
  5 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  2  0  0  0  0
  8  7  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 24 16  1  0  0  0  0
 28 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,772)
4177

>  <Formula> (1,772)
C17H24O11

>  <MolWeight> (1,772)
404.36586

>  <Cat> (1,772)
S9026

>  <Name> (1,772)
Hastatoside

>  <Target> (1,772)
Others

>  <Form> (1,772)
free base

>  <CAS> (1,772)
50816-24-5

>  <URL> (1,772)
https://www.selleckchem.com/products/hastatoside.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/04122410062D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  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  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 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
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,773)
4179

>  <Formula> (1,773)
C38H46O8

>  <MolWeight> (1,773)
630.76704

>  <Cat> (1,773)
S9031

>  <Name> (1,773)
Gambogenic acid

>  <Target> (1,773)
EZH1/2,FGFR

>  <Form> (1,773)
free base

>  <CAS> (1,773)
173932-75-7

>  <URL> (1,773)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$

csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    5.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689    3.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6554    4.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  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  8  1  0  0  0  0
  8 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,774)
4180

>  <Formula> (1,774)
C22H36O3

>  <MolWeight> (1,774)
348.51944

>  <Cat> (1,774)
S9033

>  <Name> (1,774)
Incensole acetate

>  <Synonyms> (1,774)
FI145245

>  <Target> (1,774)
Immunology & Inflammation related

>  <Form> (1,774)
free base

>  <CAS> (1,774)
34701-53-6

>  <URL> (1,774)
https://www.selleckchem.com/products/incensole-acetate.html

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/04122410062D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5529    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7661    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9778    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  7  1  1  0  0  0
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 11 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 13 15  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 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
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 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 26 28  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  6  0  0  0
  5 36  1  1  0  0  0
  1 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,775)
4181

>  <Formula> (1,775)
C25H24O12

>  <MolWeight> (1,775)
516.45086

>  <Cat> (1,775)
S9034

>  <Name> (1,775)
Isochlorogenic acid C

>  <Synonyms> (1,775)
3,4-Dicaffeoylquinic acid; 4,5-Dicaffeoylquinic acid

>  <Target> (1,775)
ROS

>  <Form> (1,775)
free base

>  <CAS> (1,775)
57378-72-0

>  <URL> (1,775)
https://www.selleckchem.com/products/isochlorogenic-acid-c.html

$$$$
S9039 Albiflorin.cdx
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.1072    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4901    6.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    7.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9208    5.4843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1079    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    6.0809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0890    7.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3263    7.6827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.5837    5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    4.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8494    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
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   13.2555   10.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6178   11.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6278   12.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   12.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5710   11.6247    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  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 14 22  1  0  0  0  0
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 25 26  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,776)
4182

>  <Formula> (1,776)
C23H28O11

>  <MolWeight> (1,776)
480.46182

>  <Cat> (1,776)
S9039

>  <Name> (1,776)
Albiflorin

>  <Synonyms> (1,776)
OA10410

>  <Target> (1,776)
5-HT Receptor

>  <Form> (1,776)
free base

>  <CAS> (1,776)
39011-90-0

>  <URL> (1,776)
https://www.selleckchem.com/products/albiflorin.html

$$$$
S9043 6-Shogaol.cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3111    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1993    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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 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
 10 14  2  0  0  0  0
 13 15  2  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
M  END
>  <Mol_ID> (1,777)
4183

>  <Formula> (1,777)
C17H24O3

>  <MolWeight> (1,777)
276.37066

>  <Cat> (1,777)
S9043

>  <Name> (1,777)
6-Shogaol

>  <Synonyms> (1,777)
FS42771

>  <Target> (1,777)
Immunology & Inflammation related

>  <Form> (1,777)
free base

>  <CAS> (1,777)
555-66-8

>  <URL> (1,777)
https://www.selleckchem.com/products/6-shogaol.html

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    3.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    2.0930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4764    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2110    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  1  0  0  0  0
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  3  7  1  0  0  0  0
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 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13  5  1  0  0  0  0
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 17  6  1  0  0  0  0
  9  6  2  0  0  0  0
  7 11  1  0  0  0  0
 18  8  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  1  0  0  0  0
 19  9  1  0  0  0  0
 10 13  2  0  0  0  0
 20 10  1  0  0  0  0
 11 21  1  1  0  0  0
 16 14  2  0  0  0  0
 15 16  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,778)
4185

>  <Formula> (1,778)
C15H14O7

>  <MolWeight> (1,778)
306.26746

>  <Cat> (1,778)
S9048

>  <Name> (1,778)
(+)-Gallocatechin

>  <Synonyms> (1,778)
(2S, 3R)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (2S-trans)-3, 4-Dihydro-2-(3, 4, 5-trihydroxyphenyl)-2H-1-benzopyran-3, 5, 7-triol; (-)-Gallocatechol; Gallocatechin

>  <Target> (1,778)
Cannabinoid Receptor

>  <Form> (1,778)
free base

>  <CAS> (1,778)
970-73-0

>  <URL> (1,778)
https://www.selleckchem.com/products/gallocatechin.html

$$$$
S9050 Boldine.cdx
csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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
    4.8497    3.5000    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
    6.0622    1.4000    0.0000 C   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
    8.4870    5.6000    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
    4.8497    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
    7.2746    6.3000    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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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
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  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,779)
4187

>  <Formula> (1,779)
C19H21NO4

>  <MolWeight> (1,779)
327.37434

>  <Cat> (1,779)
S9050

>  <Name> (1,779)
Boldine

>  <Synonyms> (1,779)
1, 10-Dimethoxy-2, 9-dihydroxyaporphine; ex Peumus boldus

>  <Target> (1,779)
Adrenergic Receptor

>  <Form> (1,779)
free base

>  <CAS> (1,779)
476-70-0

>  <URL> (1,779)
https://www.selleckchem.com/products/boldine.html

$$$$
S9053 Irisflorentin.cdx
csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.5671    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8002    4.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8002    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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 18 20  2  0  0  0  0
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,780)
4190

>  <Formula> (1,780)
C20H18O8

>  <MolWeight> (1,780)
386.35212

>  <Cat> (1,780)
S9053

>  <Name> (1,780)
Irisflorentin

>  <Synonyms> (1,780)
FI73921

>  <Target> (1,780)
Immunology & Inflammation related

>  <Form> (1,780)
free base

>  <CAS> (1,780)
41743-73-1

>  <URL> (1,780)
https://www.selleckchem.com/products/irisflorentin.html

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/04122410062D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523    6.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7499    3.4964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8856    3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0815    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1756    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1756    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5032    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
  5  4  1  6  0  0  0
 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
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 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
 23  8  1  0  0  0  0
 25 11  1  0  0  0  0
 12 18  1  0  0  0  0
 16 12  2  0  0  0  0
 32 12  1  0  0  0  0
 13 20  1  0  0  0  0
 31 13  1  0  0  0  0
 13 17  2  0  0  0  0
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 34 14  1  0  0  0  0
 19 15  1  0  0  0  0
 36 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 35 17  1  0  0  0  0
 18 19  2  0  0  0  0
 30 19  1  0  0  0  0
 20 25  2  0  0  0  0
 23 24  2  0  0  0  0
 33 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,781)
4192

>  <Formula> (1,781)
C26H22O10

>  <MolWeight> (1,781)
494.44688

>  <Cat> (1,781)
S9055

>  <Name> (1,781)
Salvianolic acid A

>  <Synonyms> (1,781)
Dan Phenolic Acid A

>  <Target> (1,781)
Immunology & Inflammation related

>  <Form> (1,781)
free base

>  <CAS> (1,781)
96574-01-5

>  <URL> (1,781)
https://www.selleckchem.com/products/salvianolic-acid-a.html

$$$$
S9057 Sinigrin.cdx
csChFnd80/04122410062D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,782)
4194

>  <Formula> (1,782)
C10H16KNO9S2

>  <MolWeight> (1,782)
397.46364

>  <Cat> (1,782)
S9057

>  <Name> (1,782)
Sinigrin

>  <Synonyms> (1,782)
Allylglucosinolate, 2-Propenylglucosinolate

>  <Target> (1,782)
Fungal,Immunology & Inflammation related

>  <Form> (1,782)
free base

>  <CAS> (1,782)
3952-98-5

>  <URL> (1,782)
https://www.selleckchem.com/products/sinigrin.html

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/04122410062D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1246    6.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,783)
4198

>  <Formula> (1,783)
C27H32O16

>  <MolWeight> (1,783)
612.53338

>  <Cat> (1,783)
S9061

>  <Name> (1,783)
Hydroxy safflor yellow A

>  <Synonyms> (1,783)
2, 4-Di-b-D-glucopyranosyl-3, 4, 5-trihydroxy-6-[(2E)-3-(4-hydroxyphenyl-1-oxo-2-propen-1-yl)-2, 5-cyclohexadien-1-one; Safflomin A

>  <Target> (1,783)
Immunology & Inflammation related

>  <Form> (1,783)
free base

>  <CAS> (1,783)
78281-02-4

>  <URL> (1,783)
https://www.selleckchem.com/products/hydroxy-safflor-yellow-a.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/04122410062D

 10  9  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
    3.6373    0.0000    0.0000 N   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
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  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
  4  7  1  6  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,784)
4199

>  <Formula> (1,784)
C6H13NO3

>  <MolWeight> (1,784)
147.17232

>  <Cat> (1,784)
S9062

>  <Name> (1,784)
4-Hydroxyisoleucine

>  <Synonyms> (1,784)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (1,784)
Others

>  <Form> (1,784)
free base

>  <CAS> (1,784)
781658-23-9

>  <URL> (1,784)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S9064 Trilobatin.cdx
csChFnd80/04122410062D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8467    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6338    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0597    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8467    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    3.4986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    4.1984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    9.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   10.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6338    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    8.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    4.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   14.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113   12.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856   13.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985   11.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   14.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  7  2  0  0  0  0
  5  1  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  6 19  1  6  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 16  1  0  0  0  0
  9 25  1  1  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 22  2  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 25  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,785)
4201

>  <Formula> (1,785)
C21H24O10

>  <MolWeight> (1,785)
436.40926

>  <Cat> (1,785)
S9064

>  <Name> (1,785)
Trilobatin

>  <Synonyms> (1,785)
P-Phlorizin

>  <Target> (1,785)
HIV,Immunology & Inflammation related

>  <CAS> (1,785)
4192-90-9

>  <URL> (1,785)
https://www.selleckchem.com/products/trilobatin.html

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8471    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2382    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    9.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
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  9 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,786)
4207

>  <Formula> (1,786)
C21H22O5

>  <MolWeight> (1,786)
354.39638

>  <Cat> (1,786)
S9070

>  <Name> (1,786)
Isoxanthohumol

>  <Synonyms> (1,786)
FI45719

>  <Target> (1,786)
HSV

>  <Form> (1,786)
free base

>  <CAS> (1,786)
70872-29-6

>  <URL> (1,786)
https://www.selleckchem.com/products/isoxanthohumol.html

$$$$
S9071 Nootkatone.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6371    2.1020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2097    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2742    4.2071    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  5  1  1  0  0  0
  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,787)
4208

>  <Formula> (1,787)
C15H22O

>  <MolWeight> (1,787)
218.33458

>  <Cat> (1,787)
S9071

>  <Name> (1,787)
Nootkatone

>  <Target> (1,787)
Immunology & Inflammation related

>  <Form> (1,787)
free base

>  <CAS> (1,787)
4674-50-4

>  <URL> (1,787)
https://www.selleckchem.com/products/nootkatone.html

$$$$
S9077 Plantamajoside.cdx
csChFnd80/04122410062D

 45 48  0  0  0  0  0  0  0  0999 V2000
   13.3372    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    7.7001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1246    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3372    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    5.6001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,788)
4213

>  <Formula> (1,788)
C29H36O16

>  <MolWeight> (1,788)
640.58654

>  <Cat> (1,788)
S9077

>  <Name> (1,788)
Plantamajoside

>  <Synonyms> (1,788)
Y0160, C10485

>  <Target> (1,788)
Others

>  <Form> (1,788)
free base

>  <CAS> (1,788)
104777-68-6

>  <URL> (1,788)
https://www.selleckchem.com/products/plantamajoside.html

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/04122410062D

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    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    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    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 12  1  0  0  0  0
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  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
4216

>  <Formula> (1,789)
C21H20O6

>  <MolWeight> (1,789)
368.3799

>  <Cat> (1,789)
S9080

>  <Name> (1,789)
Anhydroicaritin

>  <Synonyms> (1,789)
Cycloicaritin

>  <Target> (1,789)
Others

>  <Form> (1,789)
free base

>  <CAS> (1,789)
118525-40-9

>  <URL> (1,789)
https://www.selleckchem.com/products/anhydroicaritin.html

$$$$
S9084 Rhoifolin.cdx
csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 24  1  0  0  0  0
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 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
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 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (1,790)
4220

>  <Formula> (1,790)
C27H30O14

>  <MolWeight> (1,790)
578.5187

>  <Cat> (1,790)
S9084

>  <Name> (1,790)
Rhoifolin

>  <Synonyms> (1,790)
Rhoifoloside, Apigenin 7-O-neohesperidoside, Apigenin-7-O-rhamnoglucoside

>  <Target> (1,790)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,790)
free base

>  <CAS> (1,790)
17306-46-6

>  <URL> (1,790)
https://www.selleckchem.com/products/rhoifolin.html

$$$$
S9085 Corynoline.cdx
csChFnd80/04122410062D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.4460    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0215    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    2.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8244    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    0.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20  4  1  0  0  0  0
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 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,791)
4221

>  <Formula> (1,791)
C21H21NO5

>  <MolWeight> (1,791)
367.39514

>  <Cat> (1,791)
S9085

>  <Name> (1,791)
Corynoline

>  <Target> (1,791)
Immunology & Inflammation related

>  <Form> (1,791)
free base

>  <CAS> (1,791)
18797-79-0

>  <URL> (1,791)
https://www.selleckchem.com/products/corynoline.html

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,792)
4224

>  <Formula> (1,792)
C22H22O10

>  <MolWeight> (1,792)
446.40408

>  <Cat> (1,792)
S9088

>  <Name> (1,792)
Calycosin-7-O-beta-D-glucoside

>  <Target> (1,792)
Immunology & Inflammation related

>  <Form> (1,792)
free base

>  <CAS> (1,792)
20633-67-4

>  <URL> (1,792)
https://www.selleckchem.com/products/calycosin-7-o-beta-d-glucoside.html

$$$$
S9089 Magnoflorine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,793)
4225

>  <Formula> (1,793)
C20H24NO4+

>  <MolWeight> (1,793)
342.40886

>  <Cat> (1,793)
S9089

>  <Name> (1,793)
Magnoflorine

>  <Synonyms> (1,793)
Escholin, Thalictrin

>  <Target> (1,793)
Tyrosinase

>  <Form> (1,793)
free base

>  <CAS> (1,793)
2141-09-5

>  <URL> (1,793)
https://www.selleckchem.com/products/magnoflorine.html

$$$$
S9091 10-Gingerol.cdx
csChFnd80/04122410062D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    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> (1,794)
4227

>  <Formula> (1,794)
C21H34O4

>  <MolWeight> (1,794)
350.49226

>  <Cat> (1,794)
S9091

>  <Name> (1,794)
10-Gingerol

>  <Target> (1,794)
Immunology & Inflammation related

>  <Form> (1,794)
free base

>  <CAS> (1,794)
23513-15-7

>  <URL> (1,794)
https://www.selleckchem.com/products/10-gingerol.html

$$$$
S9094 Pogostone.cdx
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,795)
4230

>  <Formula> (1,795)
C12H16O4

>  <MolWeight> (1,795)
224.25304

>  <Cat> (1,795)
S9094

>  <Name> (1,795)
Pogostone

>  <Target> (1,795)
Anti-infection

>  <Form> (1,795)
free base

>  <CAS> (1,795)
23800-56-8

>  <URL> (1,795)
https://www.selleckchem.com/products/pogostone.html

$$$$
S9095 Senegenin.cdx
csChFnd80/04122410062D

 40 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,796)
4231

>  <Formula> (1,796)
C30H45ClO6

>  <MolWeight> (1,796)
537.1277

>  <Cat> (1,796)
S9095

>  <Name> (1,796)
Senegenin

>  <Synonyms> (1,796)
Tenuigenin

>  <Target> (1,796)
Immunology & Inflammation related

>  <Form> (1,796)
free base

>  <CAS> (1,796)
2469-34-3

>  <URL> (1,796)
https://www.selleckchem.com/products/senegenin.html

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/04122410062D

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2680-81-1

>  <URL> (1,797)
https://www.selleckchem.com/products/dehydrodiisoeugenol.html

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>  <Name> (1,798)
Fraxinellone

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>  <Form> (1,798)
free base

>  <CAS> (1,798)
28808-62-0

>  <URL> (1,798)
https://www.selleckchem.com/products/fraxinellone.html

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S9102 Magnolin.cdx
csChFnd80/04122410062D

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Magnolin

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ERK

>  <CAS> (1,799)
31008-18-1

>  <URL> (1,799)
https://www.selleckchem.com/products/magnolin.html

$$$$
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csChFnd80/04122410062D

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>  <Formula> (1,800)
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>  <Name> (1,800)
Ginsenoside CK

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>  <CAS> (1,800)
39262-14-1

>  <URL> (1,800)
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$$$$
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csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,801)
4239

>  <Formula> (1,801)
C34H46O18

>  <MolWeight> (1,801)
742.71824

>  <Cat> (1,801)
S9106

>  <Name> (1,801)
Eleutheroside E

>  <Target> (1,801)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (1,801)
free base

>  <CAS> (1,801)
39432-56-9

>  <URL> (1,801)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9107 Glycitein.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,802)
4240

>  <Formula> (1,802)
C16H12O5

>  <MolWeight> (1,802)
284.26348

>  <Cat> (1,802)
S9107

>  <Name> (1,802)
Glycitein

>  <Target> (1,802)
ROS

>  <Form> (1,802)
free base

>  <CAS> (1,802)
40957-83-3

>  <URL> (1,802)
https://www.selleckchem.com/products/glycitein.html

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,803)
4241

>  <Formula> (1,803)
C39H64O13

>  <MolWeight> (1,803)
740.91766

>  <Cat> (1,803)
S9108

>  <Name> (1,803)
Timosaponin A3

>  <Synonyms> (1,803)
Filiferin B, AneMarsaponin A3

>  <Target> (1,803)
Others

>  <Form> (1,803)
free base

>  <CAS> (1,803)
41059-79-4

>  <URL> (1,803)
https://www.selleckchem.com/products/timosaponin-a3.html

$$$$
S9110 Morin.cdx
csChFnd80/04122410062D

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    6.0622    4.2000    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
    1.2124    4.2000    0.0000 C   0  0  0  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
    6.0622    2.8000    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
    7.2746    4.9000    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
    0.0000    2.1000    0.0000 O   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    2.8000    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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,804)
4243

>  <Formula> (1,804)
C15H10O7

>  <MolWeight> (1,804)
302.2357

>  <Cat> (1,804)
S9110

>  <Name> (1,804)
Morin

>  <Synonyms> (1,804)
Al-Morin, Aurantica, Calico Yellow, Toxylon pomiferum

>  <Target> (1,804)
Others

>  <Form> (1,804)
free base

>  <CAS> (1,804)
480-16-0

>  <URL> (1,804)
https://www.selleckchem.com/products/morin.html

$$$$
S9111 Isorhamnetin.cdx
csChFnd80/04122410062D

 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> (1,805)
4244

>  <Formula> (1,805)
C16H12O7

>  <MolWeight> (1,805)
316.26228

>  <Cat> (1,805)
S9111

>  <Name> (1,805)
Isorhamnetin

>  <Synonyms> (1,805)
3-methylquercetin, 3'-Methoxyquercetin, Isorhamnetol

>  <Target> (1,805)
Tyrosinase

>  <Form> (1,805)
free base

>  <CAS> (1,805)
480-19-3

>  <URL> (1,805)
https://www.selleckchem.com/products/isorhamnetin.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231    7.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    8.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5350    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    9.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    4.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4104    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2165    4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (1,806)
4245

>  <Formula> (1,806)
C27H30O14

>  <MolWeight> (1,806)
578.5187

>  <Cat> (1,806)
S9112

>  <Name> (1,806)
Kaempferitrin

>  <Synonyms> (1,806)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (1,806)
Anti-infection,Immunology & Inflammation related

>  <Form> (1,806)
free base

>  <CAS> (1,806)
482-38-2

>  <URL> (1,806)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/04122410062D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8366   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,807)
4247

>  <Formula> (1,807)
C44H70O16

>  <MolWeight> (1,807)
855.017

>  <Cat> (1,807)
S9114

>  <Name> (1,807)
Polyphyllin I

>  <Target> (1,807)
JNK

>  <Form> (1,807)
free base

>  <CAS> (1,807)
50773-41-6

>  <URL> (1,807)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9115 Wogonoside.cdx
csChFnd80/04122410062D

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,808)
4248

>  <Formula> (1,808)
C22H20O11

>  <MolWeight> (1,808)
460.3876

>  <Cat> (1,808)
S9115

>  <Name> (1,808)
Wogonoside

>  <Synonyms> (1,808)
Oroxindin, Wogonin 7-O-glucuronide, Glychionide B

>  <Target> (1,808)
Immunology & Inflammation related

>  <Form> (1,808)
free base

>  <CAS> (1,808)
51059-44-0

>  <URL> (1,808)
https://www.selleckchem.com/products/wogonoside.html

$$$$
S9120 Scutellarein.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  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
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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,809)
4251

>  <Formula> (1,809)
C15H10O6

>  <MolWeight> (1,809)
286.2363

>  <Cat> (1,809)
S9120

>  <Name> (1,809)
Scutellarein

>  <Synonyms> (1,809)
6-Hydroxyapigenin

>  <Target> (1,809)
Antiviral,Immunology & Inflammation related

>  <CAS> (1,809)
529-53-3

>  <URL> (1,809)
https://www.selleckchem.com/products/scutellarein.html

$$$$
S9121 Irigenin.cdx
csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.6372    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,810)
4252

>  <Formula> (1,810)
C18H16O8

>  <MolWeight> (1,810)
360.31484

>  <Cat> (1,810)
S9121

>  <Name> (1,810)
Irigenin

>  <Target> (1,810)
Others

>  <Form> (1,810)
free base

>  <CAS> (1,810)
548-76-5

>  <URL> (1,810)
https://www.selleckchem.com/products/irigenin.html

$$$$
S9123 Eriodictyol.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    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
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,811)
4254

>  <Formula> (1,811)
C15H12O6

>  <MolWeight> (1,811)
288.25218

>  <Cat> (1,811)
S9123

>  <Name> (1,811)
Eriodictyol

>  <Target> (1,811)
Immunology & Inflammation related

>  <Form> (1,811)
free base

>  <CAS> (1,811)
552-58-9

>  <URL> (1,811)
https://www.selleckchem.com/products/eriodictyol.html

$$$$
S9125 Apigetrin.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    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
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    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    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2002    0.0000 C   0  0  2  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
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 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  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,812)
4255

>  <Formula> (1,812)
C21H20O10

>  <MolWeight> (1,812)
432.3775

>  <Cat> (1,812)
S9125

>  <Name> (1,812)
Apigetrin

>  <Synonyms> (1,812)
Cosmetin, Cosmosioside, Thalictiin, Cosmosin, Apigenin 7-glucoside

>  <Target> (1,812)
Immunology & Inflammation related

>  <Form> (1,812)
free base

>  <CAS> (1,812)
578-74-5

>  <URL> (1,812)
https://www.selleckchem.com/products/apigetrin.html

$$$$
S9126 Schizandrol B.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    6.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   10.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8733    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   10.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754    7.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7518    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
  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 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
4256

>  <Formula> (1,813)
C23H28O7

>  <MolWeight> (1,813)
416.46422

>  <Cat> (1,813)
S9126

>  <Name> (1,813)
Schizandrol B

>  <Synonyms> (1,813)
Gomisin A, Besigomsin, Wuweizi alcohol B, Gamma-Schisandrin

>  <Target> (1,813)
Others

>  <Form> (1,813)
free base

>  <CAS> (1,813)
58546-54-6

>  <URL> (1,813)
https://www.selleckchem.com/products/schizandrol-b.html

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/04122410062D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.0723    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2977    9.0354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0723    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    8.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8676   10.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   10.4339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6339    8.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    7.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    6.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6351    6.9168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4096    9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   11.1472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6550   10.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4510    9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    4.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    6.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1842    8.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   12.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217   12.2343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9546    4.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1842    6.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5096    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    4.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3443   12.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432   12.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6894   13.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    2.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2217    4.9089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   11.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385    2.0495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4610    4.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2217    6.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468   11.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    2.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1385    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    4.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6964   10.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102    2.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960   11.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4325    9.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    9.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    7.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977   11.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    5.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6550    9.5340    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 45  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 46  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  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 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 47  1  1  0  0  0
  8 16  1  0  0  0  0
 10 17  1  6  0  0  0
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 11 18  1  0  0  0  0
 11 48  1  6  0  0  0
 12 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  6  0  0  0
 22 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  1  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  6  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  1  0  0  0
 34 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  6  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,814)
4258

>  <Formula> (1,814)
C36H62O9

>  <MolWeight> (1,814)
638.87208

>  <Cat> (1,814)
S9129

>  <Name> (1,814)
20(S)-Ginsenoside Rh1

>  <Synonyms> (1,814)
Prosapogenin A2, Sanchinoside B2, Sanchinoside Rh1

>  <Target> (1,814)
Immunology & Inflammation related,Interleukins,PPAR,TNF-alpha

>  <Form> (1,814)
free base

>  <CAS> (1,814)
63223-86-9

>  <URL> (1,814)
https://www.selleckchem.com/products/20-s-ginsenoside-rh1.html

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,815)
4264

>  <Formula> (1,815)
C16H18O9

>  <MolWeight> (1,815)
354.30872

>  <Cat> (1,815)
S9136

>  <Name> (1,815)
Neochlorogenic acid

>  <Synonyms> (1,815)
Neochlorogenate, 5-O-Caffeoylquinic acid

>  <Target> (1,815)
Antiviral,Bacterial,Immunology & Inflammation related

>  <Form> (1,815)
free base

>  <CAS> (1,815)
906-33-2

>  <URL> (1,815)
https://www.selleckchem.com/products/neochlorogenic-acid.html

$$$$
S9141 Berbamine.cdx
csChFnd80/04122410062D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  1  0  0  0  0
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 31 40  1  0  0  0  0
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 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
4269

>  <Formula> (1,816)
C37H40N2O6

>  <MolWeight> (1,816)
608.7233

>  <Cat> (1,816)
S9141

>  <Name> (1,816)
Berbamine

>  <Synonyms> (1,816)
BA, BBM

>  <Target> (1,816)
Apoptosis related,Bcr-Abl,CaMK,NF-¦ÊB

>  <Form> (1,816)
free base

>  <CAS> (1,816)
478-61-5

>  <URL> (1,816)
https://www.selleckchem.com/products/berbamine.html

$$$$
S9146 Anwuligan.cdx
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1194    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516    2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4476    0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  3  1  0  0  0  0
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 21  7  1  0  0  0  0
 10  8  2  0  0  0  0
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 11 12  1  0  0  0  0
 19 11  1  0  0  0  0
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 15 13  1  0  0  0  0
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 18 16  2  0  0  0  0
 17 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,817)
4272

>  <Formula> (1,817)
C20H24O4

>  <MolWeight> (1,817)
328.40216

>  <Cat> (1,817)
S9146

>  <Name> (1,817)
Anwuligan

>  <Synonyms> (1,817)
Macelignan

>  <Target> (1,817)
Immunology & Inflammation related

>  <Form> (1,817)
free base

>  <CAS> (1,817)
107534-93-0

>  <URL> (1,817)
https://www.selleckchem.com/products/anwuligan.html

$$$$
S9148 Peiminine.cdx
csChFnd80/04122410062D

 39 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,818)
4273

>  <Formula> (1,818)
C27H43NO3

>  <MolWeight> (1,818)
429.63522

>  <Cat> (1,818)
S9148

>  <Name> (1,818)
Peiminine

>  <Synonyms> (1,818)
Verticinone, Zhebeinone, Raddeanine

>  <Target> (1,818)
Immunology & Inflammation related

>  <Form> (1,818)
free base

>  <CAS> (1,818)
18059-10-4

>  <URL> (1,818)
https://www.selleckchem.com/products/peiminine.html

$$$$
S9149 Benzoylpaeoniflorin.cdx
csChFnd80/04122410062D

 44 50  0  0  0  0  0  0  0  0999 V2000
    7.6268    6.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15  8  1  1  0  0  0
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 22 28  1  1  0  0  0
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 25 30  1  0  0  0  0
 26 31  2  0  0  0  0
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 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
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 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
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M  END
>  <Mol_ID> (1,819)
4274

>  <Formula> (1,819)
C30H32O12

>  <MolWeight> (1,819)
584.56788

>  <Cat> (1,819)
S9149

>  <Name> (1,819)
Benzoylpaeoniflorin

>  <Target> (1,819)
COX

>  <CAS> (1,819)
38642-49-8

>  <URL> (1,819)
https://www.selleckchem.com/products/benzoylpaeoniflorin.html

$$$$
S9152 Epiberberine.cdx
csChFnd80/04122410062D

 25 29  0  0  0  0  0  0  0  0999 V2000
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 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,820)
4277

>  <Formula> (1,820)
C20H18NO4+

>  <MolWeight> (1,820)
336.36122

>  <Cat> (1,820)
S9152

>  <Name> (1,820)
Epiberberine

>  <Target> (1,820)
Others

>  <Form> (1,820)
free base

>  <CAS> (1,820)
6873-09-2

>  <URL> (1,820)
https://www.selleckchem.com/products/epiberberine.html

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1 24  1  0  0  0  0
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  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9  8  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
4280

>  <Formula> (1,821)
C17H14O7

>  <MolWeight> (1,821)
330.28886

>  <Cat> (1,821)
S9155

>  <Name> (1,821)
Aurantio-obtusin

>  <Target> (1,821)
Others

>  <Form> (1,821)
free base

>  <CAS> (1,821)
67979-25-3

>  <URL> (1,821)
https://www.selleckchem.com/products/aurantio-obtusin.html

$$$$
S9159 Momordin Ic.cdx
csChFnd80/04122410062D

 59 65  0  0  0  0  0  0  0  0999 V2000
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    6.1976    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1470    8.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5673    8.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,822)
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>  <MolWeight> (1,822)
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>  <Cat> (1,822)
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>  <Name> (1,822)
momordin-Ic

>  <Target> (1,822)
SUMO

>  <Form> (1,822)
free base

>  <CAS> (1,822)
96990-18-0

>  <URL> (1,822)
https://www.selleckchem.com/products/momordin-ic.html

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,823)
4282

>  <Formula> (1,823)
C41H66O13

>  <MolWeight> (1,823)
766.95494

>  <Cat> (1,823)
S9160

>  <Name> (1,823)
Ziyu-glycoside I

>  <Target> (1,823)
Others

>  <Form> (1,823)
free base

>  <CAS> (1,823)
35286-58-9

>  <URL> (1,823)
https://www.selleckchem.com/products/ziyu-glycoside-i.html

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,824)
4284

>  <Formula> (1,824)
C15H14O4

>  <MolWeight> (1,824)
258.26926

>  <Cat> (1,824)
S9163

>  <Name> (1,824)
Rhapontigenin

>  <Synonyms> (1,824)
Protigenin

>  <Target> (1,824)
P450 (e.g. CYP17)

>  <Form> (1,824)
free base

>  <CAS> (1,824)
500-65-2

>  <URL> (1,824)
https://www.selleckchem.com/products/rhapontigenin.html

$$$$
S9167 Columbin.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,825)
4287

>  <Formula> (1,825)
C20H22O6

>  <MolWeight> (1,825)
358.38508

>  <Cat> (1,825)
S9167

>  <Name> (1,825)
Columbin

>  <Target> (1,825)
Immunology & Inflammation related

>  <Form> (1,825)
free base

>  <CAS> (1,825)
546-97-4

>  <URL> (1,825)
https://www.selleckchem.com/products/columbin.html

$$$$
S9170 Engeletin.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,826)
4289

>  <Formula> (1,826)
C21H22O10

>  <MolWeight> (1,826)
434.39338

>  <Cat> (1,826)
S9170

>  <Name> (1,826)
Engeletin

>  <Synonyms> (1,826)
Dihydrokaempferol 3-rhamnoside

>  <Target> (1,826)
NF-¦ÊB

>  <Form> (1,826)
free base

>  <CAS> (1,826)
572-31-6

>  <URL> (1,826)
https://www.selleckchem.com/products/engeletin.html

$$$$
S9171 Harpagoside.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,827)
4290

>  <Formula> (1,827)
C24H30O11

>  <MolWeight> (1,827)
494.4884

>  <Cat> (1,827)
S9171

>  <Name> (1,827)
Harpagoside

>  <Target> (1,827)
Immunology & Inflammation related

>  <Form> (1,827)
free base

>  <CAS> (1,827)
19210-12-9

>  <URL> (1,827)
https://www.selleckchem.com/products/harpagoside.html

$$$$
S9172 Phellodendrine.cdx
csChFnd80/04122410062D

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    7.2746    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,828)
4291

>  <Formula> (1,828)
C20H24NO4+

>  <MolWeight> (1,828)
342.40886

>  <Cat> (1,828)
S9172

>  <Name> (1,828)
Phellodendrine

>  <Target> (1,828)
Immunology & Inflammation related

>  <Form> (1,828)
free base

>  <CAS> (1,828)
6873-13-8

>  <URL> (1,828)
https://www.selleckchem.com/products/phellodendrine.html

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,829)
4293

>  <Formula> (1,829)
C11H6O4

>  <MolWeight> (1,829)
202.16294

>  <Cat> (1,829)
S9174

>  <Name> (1,829)
Xanthotoxol

>  <Synonyms> (1,829)
8-Hydroxypsoralen, 8-Hydroxypsoralene, 8-Hydroxyfuranocoumarin, Psoralen

>  <Target> (1,829)
5-HT Receptor,Immunology & Inflammation related

>  <Form> (1,829)
free base

>  <CAS> (1,829)
2009-24-7

>  <URL> (1,829)
https://www.selleckchem.com/products/xanthotoxol.html

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/04122410062D

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   10.8975    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    4.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,830)
4295

>  <Formula> (1,830)
C17H24N2O5S

>  <MolWeight> (1,830)
368.44786

>  <Cat> (1,830)
S9178

>  <Name> (1,830)
Sinapine thiocyanate

>  <Target> (1,830)
Others

>  <Form> (1,830)
free base

>  <CAS> (1,830)
7431-77-8

>  <URL> (1,830)
https://www.selleckchem.com/products/sinapine-thiocyanate.html

$$$$
S9184 Forsythoside B.cdx
csChFnd80/04122410062D

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6983    7.7016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6983    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9107    5.6012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1229    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1229    7.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    8.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5476    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7597    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    8.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2738    3.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2738    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    7.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2122    5.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6983   10.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9754    9.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2153   12.1814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8474   11.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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 14 17  1  0  0  0  0
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  3 18  1  1  0  0  0
  1 19  1  1  0  0  0
  4 20  1  6  0  0  0
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 27 22  1  0  0  0  0
 28 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
 28 33  2  0  0  0  0
 31 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 31  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 22 18  1  1  0  0  0
 27 42  1  6  0  0  0
 25 43  1  1  0  0  0
 26 41  1  6  0  0  0
 24 44  1  6  0  0  0
 45 32  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 48 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (1,831)
4301

>  <Formula> (1,831)
C34H44O19

>  <MolWeight> (1,831)
756.70176

>  <Cat> (1,831)
S9184

>  <Name> (1,831)
Forsythoside B

>  <Target> (1,831)
Immunology & Inflammation related,Interleukins,I¦ÊB/IKK,NF-¦ÊB,TNF-alpha

>  <Form> (1,831)
free base

>  <CAS> (1,831)
81525-13-5

>  <URL> (1,831)
https://www.selleckchem.com/products/forsythoside-b.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   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
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    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
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,832)
4305

>  <Formula> (1,832)
C21H20O10

>  <MolWeight> (1,832)
432.3775

>  <Cat> (1,832)
S9189

>  <Name> (1,832)
Oroxin A

>  <Synonyms> (1,832)
Baicalein 7-O-glucoside

>  <Target> (1,832)
PPAR

>  <Form> (1,832)
free base

>  <CAS> (1,832)
57396-78-8

>  <URL> (1,832)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/04122410062D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,833)
4306

>  <Formula> (1,833)
C27H30O15

>  <MolWeight> (1,833)
594.5181

>  <Cat> (1,833)
S9190

>  <Name> (1,833)
Oroxin B

>  <Synonyms> (1,833)
Hypocretin-2

>  <Target> (1,833)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (1,833)
free base

>  <CAS> (1,833)
114482-86-9

>  <URL> (1,833)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9192 Vitexin.cdx
csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1788    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972    3.5129    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  2  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,834)
4307

>  <Formula> (1,834)
C21H20O10

>  <MolWeight> (1,834)
432.3775

>  <Cat> (1,834)
S9192

>  <Name> (1,834)
Vitexin

>  <Synonyms> (1,834)
Apigenin-8-C-glucoside

>  <Target> (1,834)
Others

>  <Form> (1,834)
free base

>  <CAS> (1,834)
3681-93-4

>  <URL> (1,834)
https://www.selleckchem.com/products/vitexin.html

$$$$
S9204 Oroxylin A.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    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
  4 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 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  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 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
4312

>  <Formula> (1,835)
C16H12O5

>  <MolWeight> (1,835)
284.26348

>  <Cat> (1,835)
S9204

>  <Name> (1,835)
Oroxylin A

>  <Synonyms> (1,835)
6-Methoxybaicalein

>  <Target> (1,835)
Immunology & Inflammation related

>  <Form> (1,835)
free base

>  <CAS> (1,835)
480-11-5

>  <URL> (1,835)
https://www.selleckchem.com/products/oroxylin-a.html

$$$$
S9211 Eriocitrin.cdx
csChFnd80/04122410062D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823    3.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1208    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1208    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    3.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    9.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2713    9.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4823    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   10.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0606   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6933    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  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
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (1,836)
4316

>  <Formula> (1,836)
C27H32O15

>  <MolWeight> (1,836)
596.53398

>  <Cat> (1,836)
S9211

>  <Name> (1,836)
Eriocitrin

>  <Synonyms> (1,836)
eriodictyol 7-rutinoside, Eriodictyol glycoside, Eriodictioside

>  <Target> (1,836)
Others

>  <Form> (1,836)
free base

>  <CAS> (1,836)
13463-28-0

>  <URL> (1,836)
https://www.selleckchem.com/products/eriocitrin.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    4.2107    0.0000 H   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
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
4322

>  <Formula> (1,837)
C10H10O3

>  <MolWeight> (1,837)
178.1846

>  <Cat> (1,837)
S9221

>  <Name> (1,837)
Ferulaldehyde

>  <Synonyms> (1,837)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (1,837)
Heme Oxygenase

>  <Form> (1,837)
free base

>  <CAS> (1,837)
458-36-6

>  <URL> (1,837)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$

csChFnd80/04122410062D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7688    8.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    5.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    7.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    7.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9838    7.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    3.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    4.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    4.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958    2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,838)
4326

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C16H11N3O2

>  <MolWeight> (1,838)
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>  <Cat> (1,838)
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>  <Name> (1,838)
Indirubin-3'-monoxime

>  <Synonyms> (1,838)
Indirubin-3'-oxime

>  <Target> (1,838)
CDK

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
160807-49-8

>  <URL> (1,838)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9225 Santalol.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,839)
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C15H24O

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S9225

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Santalol

>  <Target> (1,839)
Immunology & Inflammation related

>  <Form> (1,839)
free base

>  <CAS> (1,839)
11031-45-1

>  <URL> (1,839)
https://www.selleckchem.com/products/santalol.html

$$$$
S9228 Schisandrin C.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,840)
4331

>  <Formula> (1,840)
C22H24O6

>  <MolWeight> (1,840)
384.42236

>  <Cat> (1,840)
S9228

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Schisandrin C

>  <Target> (1,840)
Immunology & Inflammation related

>  <Form> (1,840)
free base

>  <CAS> (1,840)
61301-33-5

>  <URL> (1,840)
https://www.selleckchem.com/products/schisandrin-c.html

$$$$
S9231 Schisanhenol.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,841)
4334

>  <Formula> (1,841)
C23H30O6

>  <MolWeight> (1,841)
402.4807

>  <Cat> (1,841)
S9231

>  <Name> (1,841)
Schisanhenol

>  <Synonyms> (1,841)
Gomisin K3

>  <Target> (1,841)
Transferase

>  <Form> (1,841)
free base

>  <CAS> (1,841)
69363-14-0

>  <URL> (1,841)
https://www.selleckchem.com/products/schisanhenol.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/04122410062D

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>  <Name> (1,842)
Schaftoside

>  <Target> (1,842)
Lipase,MyD88,TLR

>  <CAS> (1,842)
51938-32-0

>  <URL> (1,842)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9236 ¦Á-Cyperone.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6569    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3023    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8731    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6569    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5152    2.1063    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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 14  2  1  0  0  0  0
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  6  4  1  0  0  0  0
 11  5  2  0  0  0  0
 10  5  1  0  0  0  0
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 13  7  2  0  0  0  0
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 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,843)
4337

>  <Formula> (1,843)
C15H22O

>  <MolWeight> (1,843)
218.33458

>  <Cat> (1,843)
S9236

>  <Name> (1,843)
¦Á-Cyperone

>  <Target> (1,843)
COX,Interleukins

>  <Form> (1,843)
free base

>  <CAS> (1,843)
473-08-5

>  <URL> (1,843)
https://www.selleckchem.com/products/alpha-cyperone.html

$$$$
S9240 Isofraxidin.cdx
csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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
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  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,844)
4340

>  <Formula> (1,844)
C11H10O5

>  <MolWeight> (1,844)
222.1941

>  <Cat> (1,844)
S9240

>  <Name> (1,844)
Isofraxidin

>  <Synonyms> (1,844)
6,8-Dimethoxyumbelliferone

>  <Target> (1,844)
Immunology & Inflammation related

>  <Form> (1,844)
free base

>  <CAS> (1,844)
486-21-5

>  <URL> (1,844)
https://www.selleckchem.com/products/isofraxidin.html

$$$$
S9241 Polygalaxanthone III.cdx
csChFnd80/04122410062D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.8482    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6281    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  1  1  0  0  0  0
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 10 18  1  0  0  0  0
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 20  9  1  1  0  0  0
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 25 20  1  0  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
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 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 17 31  1  0  0  0  0
 32 30  1  1  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 35 37  1  6  0  0  0
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 38 39  1  0  0  0  0
 36 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,845)
4341

>  <Formula> (1,845)
C25H28O15

>  <MolWeight> (1,845)
568.48082

>  <Cat> (1,845)
S9241

>  <Name> (1,845)
Polygalaxanthone III

>  <Target> (1,845)
P450 (e.g. CYP17)

>  <Form> (1,845)
free base

>  <CAS> (1,845)
162857-78-5

>  <URL> (1,845)
https://www.selleckchem.com/products/polygalaxanthone-iii.html

$$$$
S9243 Protosappanin B.cdx
csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0172    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
4343

>  <Formula> (1,846)
C16H16O6

>  <MolWeight> (1,846)
304.29464

>  <Cat> (1,846)
S9243

>  <Name> (1,846)
Protosappanin B

>  <Synonyms> (1,846)
FT-0689654, Q-100961

>  <Target> (1,846)
Immunology & Inflammation related

>  <CAS> (1,846)
102036-29-3

>  <URL> (1,846)
https://www.selleckchem.com/products/protosappanin-b.html

$$$$
S9246 Tiliroside.cdx
csChFnd80/04122410062D

 43 47  0  0  0  0  0  0  0  0999 V2000
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    1.2141    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7384    3.5145    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
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  2  5  1  0  0  0  0
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 36 37  1  0  0  0  0
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 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  6  0  0  0
M  END
>  <Mol_ID> (1,847)
4345

>  <Formula> (1,847)
C30H26O13

>  <MolWeight> (1,847)
594.51964

>  <Cat> (1,847)
S9246

>  <Name> (1,847)
Tiliroside

>  <Target> (1,847)
Immunology & Inflammation related

>  <Form> (1,847)
free base

>  <CAS> (1,847)
20316-62-5

>  <URL> (1,847)
https://www.selleckchem.com/products/tiliroside.html

$$$$
S9248 Homoorientin.cdx
csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2436    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8546    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2155    2.1043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4241    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 12 16  1  0  0  0  0
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 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (1,848)
4346

>  <Formula> (1,848)
C21H20O11

>  <MolWeight> (1,848)
448.3769

>  <Cat> (1,848)
S9248

>  <Name> (1,848)
Homoorientin

>  <Synonyms> (1,848)
Isoorientin, Luteolin-6-C-glucoside

>  <Target> (1,848)
Immunology & Inflammation related

>  <CAS> (1,848)
4261-42-1

>  <URL> (1,848)
https://www.selleckchem.com/products/homoorientin.html

$$$$
S9250 Isosilybin.cdx
csChFnd80/04122410062D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  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    6.3000    0.0000 C   0  0  3  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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   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
    7.2746    4.9000    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
    7.2746    6.3000    0.0000 C   0  0  0  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
    8.4870    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
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    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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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,849)
4348

>  <Formula> (1,849)
C25H22O10

>  <MolWeight> (1,849)
482.43618

>  <Cat> (1,849)
S9250

>  <Name> (1,849)
Isosilybin

>  <Synonyms> (1,849)
Silymarin, Isosilybinin, Q-100795

>  <Target> (1,849)
P450 (e.g. CYP17)

>  <Form> (1,849)
free base

>  <CAS> (1,849)
72581-71-6

>  <URL> (1,849)
https://www.selleckchem.com/products/isosilybin.html

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/04122410062D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,850)
4357

>  <Formula> (1,850)
C27H22O12

>  <MolWeight> (1,850)
538.45638

>  <Cat> (1,850)
S9259

>  <Name> (1,850)
Lithospermic acid

>  <Target> (1,850)
Others

>  <Form> (1,850)
free base

>  <CAS> (1,850)
28831-65-4

>  <URL> (1,850)
https://www.selleckchem.com/products/lithospermic-acid.html

$$$$
S9263 3-n-Butylphathlide.cdx
csChFnd80/04122410062D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4456    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    1.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7984    3.5599    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2381    3.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,851)
4359

>  <Formula> (1,851)
C12H14O2

>  <MolWeight> (1,851)
190.23836

>  <Cat> (1,851)
S9263

>  <Name> (1,851)
3-n-Butylphathlide

>  <Target> (1,851)
Others

>  <Form> (1,851)
free base

>  <CAS> (1,851)
6066-49-5

>  <URL> (1,851)
https://www.selleckchem.com/products/3-n-butylphathlide.html

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,852)
4360

>  <Formula> (1,852)
C47H51NO14

>  <MolWeight> (1,852)
853.90614

>  <Cat> (1,852)
S9265

>  <Name> (1,852)
7-Epitaxol

>  <Synonyms> (1,852)
7-Epipaclitaxel

>  <Target> (1,852)
Others

>  <CAS> (1,852)
105454-04-4

>  <URL> (1,852)
https://www.selleckchem.com/products/7-epitaxol.html

$$$$
S9272 Koumine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,853)
4363

>  <Formula> (1,853)
C20H22N2O

>  <MolWeight> (1,853)
306.40148

>  <Cat> (1,853)
S9272

>  <Name> (1,853)
Koumine

>  <Target> (1,853)
Immunology & Inflammation related

>  <Form> (1,853)
free base

>  <CAS> (1,853)
1358-76-5

>  <URL> (1,853)
https://www.selleckchem.com/products/koumine.html

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/04122410062D

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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  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 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,854)
4364

>  <Formula> (1,854)
C25H24O12

>  <MolWeight> (1,854)
516.45086

>  <Cat> (1,854)
S9274

>  <Name> (1,854)
Isochlorogenic acid B

>  <Target> (1,854)
Others

>  <Form> (1,854)
free base

>  <CAS> (1,854)
14534-61-3

>  <URL> (1,854)
https://www.selleckchem.com/products/isochlorogenic-acid-b.html

$$$$
S9275 Isoguanosine.cdx
csChFnd80/04122410062D

 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> (1,855)
4365

>  <Formula> (1,855)
C10H13N5O5

>  <MolWeight> (1,855)
283.24072

>  <Cat> (1,855)
S9275

>  <Name> (1,855)
Isoguanosine

>  <Synonyms> (1,855)
Crotonoside

>  <Target> (1,855)
FLT3,HDAC

>  <Form> (1,855)
free base

>  <CAS> (1,855)
1818-71-9

>  <URL> (1,855)
https://www.selleckchem.com/products/isoguanosine.html

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/04122410062D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    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
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    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
   14.5492    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
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   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
   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 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
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,856)
4370

>  <Formula> (1,856)
C20H18O5

>  <MolWeight> (1,856)
338.35392

>  <Cat> (1,856)
S9280

>  <Name> (1,856)
Demethoxycurcumin

>  <Target> (1,856)
Immunology & Inflammation related

>  <Form> (1,856)
free base

>  <CAS> (1,856)
22608-11-3

>  <URL> (1,856)
https://www.selleckchem.com/products/demethoxycurcumin.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/04122410062D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,857)
4372

>  <Formula> (1,857)
C25H24O12

>  <MolWeight> (1,857)
516.45086

>  <Cat> (1,857)
S9282

>  <Name> (1,857)
Isochlorogenic acid A

>  <Synonyms> (1,857)
3,5-dicaffeoylquinic acid

>  <Target> (1,857)
Others

>  <Form> (1,857)
free base

>  <CAS> (1,857)
2450-53-5

>  <URL> (1,857)
https://www.selleckchem.com/products/isochlorogenic-acid-a.html

$$$$
S9284 Aloesin.cdx
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    5.6000    0.0000 C   0  0  2  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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  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
    4.8497    6.3000    0.0000 C   0  0  1  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 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
    3.6373    1.4000    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
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  2  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
    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 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
    8.4870    4.2000    0.0000 C   0  0  0  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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   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
    0.0000    7.7000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  6  0  0  0
 15 23  1  6  0  0  0
 15 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,858)
4374

>  <Formula> (1,858)
C19H22O9

>  <MolWeight> (1,858)
394.37258

>  <Cat> (1,858)
S9284

>  <Name> (1,858)
Aloesin

>  <Synonyms> (1,858)
Aloe resin B

>  <Target> (1,858)
Tyrosinase

>  <Form> (1,858)
free base

>  <CAS> (1,858)
30861-27-9

>  <URL> (1,858)
https://www.selleckchem.com/products/aloesin.html

$$$$
S9285 Fargesin.cdx
csChFnd80/04122410062D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.9942    2.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0753    3.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3187    2.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7910    2.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,859)
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C21H22O6

>  <MolWeight> (1,859)
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>  <Cat> (1,859)
S9285

>  <Name> (1,859)
Fargesin

>  <Target> (1,859)
Adrenergic Receptor

>  <Form> (1,859)
free base

>  <CAS> (1,859)
31008-19-2

>  <URL> (1,859)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9288 Casticin.cdx
csChFnd80/04122410062D

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>  <Formula> (1,860)
C19H18O8

>  <MolWeight> (1,860)
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>  <Cat> (1,860)
S9288

>  <Name> (1,860)
Casticin

>  <Synonyms> (1,860)
Vitexicarpin

>  <Target> (1,860)
Immunology & Inflammation related

>  <Form> (1,860)
free base

>  <CAS> (1,860)
479-91-4

>  <URL> (1,860)
https://www.selleckchem.com/products/casticin.html

$$$$
S9292 Dictamnine.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,861)
4381

>  <Formula> (1,861)
C12H9NO2

>  <MolWeight> (1,861)
199.20536

>  <Cat> (1,861)
S9292

>  <Name> (1,861)
Dictamnine

>  <Target> (1,861)
Bacterial

>  <Form> (1,861)
free base

>  <CAS> (1,861)
484-29-7

>  <URL> (1,861)
https://www.selleckchem.com/products/dictamnine.html

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/04122410062D

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4382

>  <Formula> (1,862)
C21H22O9

>  <MolWeight> (1,862)
418.39398

>  <Cat> (1,862)
S9293

>  <Name> (1,862)
Isoliquiritin

>  <Synonyms> (1,862)
Neoisoliquritin

>  <Target> (1,862)
Immunology & Inflammation related

>  <CAS> (1,862)
5041-81-6

>  <URL> (1,862)
https://www.selleckchem.com/products/isoliquiritin.html

$$$$
S9298 Corylin.cdx
csChFnd80/04122410062D

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>  <Formula> (1,863)
C20H16O4

>  <MolWeight> (1,863)
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>  <Cat> (1,863)
S9298

>  <Name> (1,863)
Corylin

>  <Target> (1,863)
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>  <Form> (1,863)
free base

>  <CAS> (1,863)
53947-92-5

>  <URL> (1,863)
https://www.selleckchem.com/products/corylin.html

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/04122410062D

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  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 30  1  1  0  0  0
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 21  2  1  0  0  0  0
  2 32  1  6  0  0  0
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 18  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 17  8  1  0  0  0  0
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 16 10  1  0  0  0  0
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 11 31  1  6  0  0  0
 14 12  1  0  0  0  0
 24 13  1  0  0  0  0
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 15 35  1  1  0  0  0
 16 37  1  1  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  1  0  0  0
 36 19  1  0  0  0  0
 19 40  1  6  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 39  1  1  0  0  0
 25 24  1  0  0  0  0
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 42 26  1  0  0  0  0
 43 26  1  0  0  0  0
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 13 48  1  1  0  0  0
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M  END
>  <Mol_ID> (1,864)
4387

>  <Formula> (1,864)
C36H62O9

>  <MolWeight> (1,864)
638.87208

>  <Cat> (1,864)
S9299

>  <Name> (1,864)
Ginsenoside F1

>  <Target> (1,864)
P450 (e.g. CYP17)

>  <Form> (1,864)
free base

>  <CAS> (1,864)
53963-43-2

>  <URL> (1,864)
https://www.selleckchem.com/products/ginsenoside-f1.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/04122410062D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    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
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    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,865)
4395

>  <Formula> (1,865)
C21H21ClO11

>  <MolWeight> (1,865)
484.83784

>  <Cat> (1,865)
S9312

>  <Name> (1,865)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (1,865)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (1,865)
Others

>  <Form> (1,865)
free base

>  <CAS> (1,865)
7084-24-4

>  <URL> (1,865)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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  5 12  1  1  0  0  0
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 10 14  2  0  0  0  0
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 11 18  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,866)
4398

>  <Formula> (1,866)
C21H22O7

>  <MolWeight> (1,866)
386.39518

>  <Cat> (1,866)
S9315

>  <Name> (1,866)
Praeruptorin A

>  <Target> (1,866)
Akt,Calcium Channel,p38 MAPK

>  <Form> (1,866)
free base

>  <CAS> (1,866)
73069-25-7

>  <URL> (1,866)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/04122410062D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.2142    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4285    5.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9222   11.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,867)
4400

>  <Formula> (1,867)
C36H62O9

>  <MolWeight> (1,867)
638.87208

>  <Cat> (1,867)
S9318

>  <Name> (1,867)
(20R)-Ginsenoside Rh1

>  <Target> (1,867)
Immunology & Inflammation related

>  <Form> (1,867)
free base

>  <CAS> (1,867)
80952-71-2

>  <URL> (1,867)
https://www.selleckchem.com/products/20r-ginsenoside-rh1.html

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/04122410062D

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    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,868)
4401

>  <Formula> (1,868)
C16H18O9

>  <MolWeight> (1,868)
354.30872

>  <Cat> (1,868)
S9319

>  <Name> (1,868)
Cryptochlorogenic acid

>  <Synonyms> (1,868)
4-Caffeoylquinic acid, 4-O-Caffeoylquinic acid

>  <Target> (1,868)
Others

>  <Form> (1,868)
free base

>  <CAS> (1,868)
905-99-7

>  <URL> (1,868)
https://www.selleckchem.com/products/cryptochlorogenic-acid.html

$$$$
S9322 Neodiosmin.cdx
csChFnd80/04122410062D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 25 29  1  0  0  0  0
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M  END
>  <Mol_ID> (1,869)
4404

>  <Formula> (1,869)
C28H32O15

>  <MolWeight> (1,869)
608.54468

>  <Cat> (1,869)
S9322

>  <Name> (1,869)
Neodiosmin

>  <Synonyms> (1,869)
Diosmetin-7-neohesperidoside, Diosmetin-7-O-neohesperidoside

>  <Target> (1,869)
Others

>  <Form> (1,869)
free base

>  <CAS> (1,869)
38665-01-9

>  <URL> (1,869)
https://www.selleckchem.com/products/neodiosmin.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8134    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,870)
4414

>  <Formula> (1,870)
C19H17N2NaO4S

>  <MolWeight> (1,870)
392.40405

>  <Cat> (1,870)
S5418

>  <Name> (1,870)
Parecoxib Sodium

>  <Synonyms> (1,870)
SC-69124 Sodium

>  <Target> (1,870)
COX

>  <Form> (1,870)
free base

>  <CAS> (1,870)
198470-85-8

>  <URL> (1,870)
https://www.selleckchem.com/products/parecoxib-sodium.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    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    0.0000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   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
    1.2124    2.1000    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
  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
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
4429

>  <Formula> (1,871)
C7H8O2

>  <MolWeight> (1,871)
124.13722

>  <Cat> (1,871)
S5616

>  <Name> (1,871)
4-Methylcatechol

>  <Synonyms> (1,871)
P-Methylcatechol, 3,4-Dihydroxytoluene, Homocatechol

>  <Target> (1,871)
Others

>  <Form> (1,871)
free base

>  <CAS> (1,871)
452-86-8

>  <URL> (1,871)
https://www.selleckchem.com/products/4-methylcatechol.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.3069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.8538    0.0000 Cl  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
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
4430

>  <Formula> (1,872)
C21H20ClN3O3S

>  <MolWeight> (1,872)
429.9198

>  <Cat> (1,872)
S5627

>  <Name> (1,872)
Amsacrine hydrochloride

>  <Synonyms> (1,872)
m-AMSA, acridinyl anisidide

>  <Target> (1,872)
Topoisomerase

>  <Form> (1,872)
free base

>  <CAS> (1,872)
54301-15-4

>  <URL> (1,872)
https://www.selleckchem.com/products/amsacrine-hydrochloride.html

$$$$
S5221 Diludine.cdx
csChFnd80/04122410062D

 18 18  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
    6.0622    2.8000    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
    3.6373    2.8000    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 N   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
    2.4249    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
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 O   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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 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  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
4434

>  <Formula> (1,873)
C13H19NO4

>  <MolWeight> (1,873)
253.29426

>  <Cat> (1,873)
S5221

>  <Name> (1,873)
Diludine

>  <Synonyms> (1,873)
Ethidine, Diethone

>  <Target> (1,873)
Others

>  <CAS> (1,873)
1149-23-1

>  <URL> (1,873)
https://www.selleckchem.com/products/diludine.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6649    3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    2.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896    3.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    4.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    3.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7359    4.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.3867    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 11  1  0  0  0  0
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 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
4441

>  <Formula> (1,874)
C11H12O4

>  <MolWeight> (1,874)
208.21058

>  <Cat> (1,874)
S5640

>  <Name> (1,874)
Ethyl caffeate

>  <Synonyms> (1,874)
ETHYL 3, 4-DIHYDROXYCINNAMATE

>  <Target> (1,874)
COX,NF-¦ÊB,NOS,PGES

>  <CAS> (1,874)
102-37-4

>  <URL> (1,874)
https://www.selleckchem.com/products/ethyl-caffeate.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    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
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.7999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,875)
4453

>  <Formula> (1,875)
C9H11N5O3

>  <MolWeight> (1,875)
237.21534

>  <Cat> (1,875)
S5577

>  <Name> (1,875)
6-Biopterin

>  <Synonyms> (1,875)
L-Biopterin, L-Erythro-Biopterin

>  <Target> (1,875)
NOS

>  <Form> (1,875)
free base

>  <CAS> (1,875)
22150-76-1

>  <URL> (1,875)
https://www.selleckchem.com/products/6-biopterin.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,876)
4456

>  <Formula> (1,876)
C10H14O2

>  <MolWeight> (1,876)
166.21696

>  <Cat> (1,876)
S4997

>  <Name> (1,876)
4-Butylresorcinol

>  <Synonyms> (1,876)
4-n-Butylresorcinol, Rucinol

>  <Target> (1,876)
Tyrosinase

>  <CAS> (1,876)
18979-61-8

>  <URL> (1,876)
https://www.selleckchem.com/products/4-butylresorcinol.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,877)
4457

>  <Formula> (1,877)
C14H14N2O

>  <MolWeight> (1,877)
226.27376

>  <Cat> (1,877)
S5416

>  <Name> (1,877)
Metyrapone

>  <Synonyms> (1,877)
NSC-25265, SU-4885

>  <Target> (1,877)
P450 (e.g. CYP17)

>  <Form> (1,877)
free base

>  <CAS> (1,877)
54-36-4

>  <URL> (1,877)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,878)
4458

>  <Formula> (1,878)
C27H30O6

>  <MolWeight> (1,878)
450.5235

>  <Cat> (1,878)
S5450

>  <Name> (1,878)
Sofalcone

>  <Synonyms> (1,878)
SU-88

>  <Target> (1,878)
Others

>  <Form> (1,878)
free base

>  <CAS> (1,878)
64506-49-6

>  <URL> (1,878)
https://www.selleckchem.com/products/sofalcone.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/04122410062D

 24 23  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  1  0  0  0
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M  END
>  <Mol_ID> (1,879)
4469

>  <Formula> (1,879)
C14H23ClN4O4S

>  <MolWeight> (1,879)
378.87482

>  <Cat> (1,879)
S5605

>  <Name> (1,879)
Tos-Arg-OMe HCl

>  <Target> (1,879)
Others

>  <Form> (1,879)
free base

>  <CAS> (1,879)
1784-03-8

>  <URL> (1,879)
https://www.selleckchem.com/products/tos-arg-ome-hcl.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/04122410062D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,880)
4482

>  <Formula> (1,880)
C28H31ClN2O3

>  <MolWeight> (1,880)
479.01034

>  <Cat> (1,880)
S5641

>  <Name> (1,880)
Rhodamine B

>  <Target> (1,880)
Dyes

>  <CAS> (1,880)
81-88-9

>  <URL> (1,880)
https://www.selleckchem.com/products/rhodamine-b.html

$$$$
S9046 Berberine.cdx
csChFnd80/04122410062D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,881)
4483

>  <Formula> (1,881)
C20H18NO4+

>  <MolWeight> (1,881)
336.36122

>  <Cat> (1,881)
S9046

>  <Name> (1,881)
Berberine

>  <Synonyms> (1,881)
Umbellatine

>  <Target> (1,881)
Bacterial

>  <Form> (1,881)
free base

>  <CAS> (1,881)
2086-83-1

>  <URL> (1,881)
https://www.selleckchem.com/products/berberine.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,882)
4484

>  <Formula> (1,882)
C14H22ClN3O5

>  <MolWeight> (1,882)
347.79458

>  <Cat> (1,882)
S9047

>  <Name> (1,882)
Leonurine Hydrochloride

>  <Synonyms> (1,882)
SCM-198 HCl

>  <Target> (1,882)
Others

>  <Form> (1,882)
free base

>  <CAS> (1,882)
24735-18-0

>  <URL> (1,882)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9027 Corynoxine.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,883)
4485

>  <Formula> (1,883)
C22H28N2O4

>  <MolWeight> (1,883)
384.46872

>  <Cat> (1,883)
S9027

>  <Name> (1,883)
Corynoxine

>  <Synonyms> (1,883)
FC74140

>  <Target> (1,883)
Autophagy

>  <Form> (1,883)
free base

>  <CAS> (1,883)
6877-32-3

>  <URL> (1,883)
https://www.selleckchem.com/products/corynoxine.html

$$$$
S9038 Calycosin.cdx
csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,884)
4486

>  <Formula> (1,884)
C16H12O5

>  <MolWeight> (1,884)
284.26348

>  <Cat> (1,884)
S9038

>  <Name> (1,884)
Calycosin

>  <Synonyms> (1,884)
3'-Hydroxyformononetin

>  <Target> (1,884)
Immunology & Inflammation related

>  <Form> (1,884)
free base

>  <CAS> (1,884)
20575-57-9

>  <URL> (1,884)
https://www.selleckchem.com/products/calycosin.html

$$$$
S9041 Corosolic acid.cdx
csChFnd80/04122410062D

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    4.8469    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  2  0  0  0  0
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 11  2  1  0  0  0  0
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 31  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,885)
4487

>  <Formula> (1,885)
C30H48O4

>  <MolWeight> (1,885)
472.69972

>  <Cat> (1,885)
S9041

>  <Name> (1,885)
Corosolic acid

>  <Synonyms> (1,885)
Glucosol, Colosic acid, 2¦Á-Hydroxyursolic acid

>  <Target> (1,885)
NF-¦ÊB

>  <Form> (1,885)
free base

>  <CAS> (1,885)
4547-24-4

>  <URL> (1,885)
https://www.selleckchem.com/products/corosolic-acid.html

$$$$
S5710 Ambroxol.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,886)
4490

>  <Formula> (1,886)
C13H18Br2N2O

>  <MolWeight> (1,886)
378.10282

>  <Cat> (1,886)
S5710

>  <Name> (1,886)
Ambroxol

>  <Target> (1,886)
Sodium Channel

>  <CAS> (1,886)
18683-91-5

>  <URL> (1,886)
https://www.selleckchem.com/products/ambroxol.html

$$$$
S9024 AKBA.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,887)
4491

>  <Formula> (1,887)
C32H48O5

>  <MolWeight> (1,887)
512.72052

>  <Cat> (1,887)
S9024

>  <Name> (1,887)
3-O-Acetyl-11-keto-¦Â-boswellic acid (AKBA)

>  <Synonyms> (1,887)
FA42758

>  <Target> (1,887)
Lipoxygenase

>  <CAS> (1,887)
67416-61-9

>  <URL> (1,887)
https://www.selleckchem.com/products/akba.html

$$$$
S9032 Sanguinarine.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,888)
4492

>  <Formula> (1,888)
C20H14NO4+

>  <MolWeight> (1,888)
332.32946

>  <Cat> (1,888)
S9032

>  <Name> (1,888)
Sanguinarine

>  <Synonyms> (1,888)
Pseudochelerythrine, Sanguinarin, Sanguinarium

>  <Target> (1,888)
Immunology & Inflammation related

>  <Form> (1,888)
free base

>  <CAS> (1,888)
2447-54-3

>  <URL> (1,888)
https://www.selleckchem.com/products/sanguinarine.html

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,889)
4494

>  <Formula> (1,889)
C36H62O8

>  <MolWeight> (1,889)
622.87268

>  <Cat> (1,889)
S9036

>  <Name> (1,889)
(20R)Ginsenoside Rh2

>  <Synonyms> (1,889)
FG73845

>  <Target> (1,889)
Immunology & Inflammation related

>  <Form> (1,889)
free base

>  <CAS> (1,889)
112246-15-8

>  <URL> (1,889)
https://www.selleckchem.com/products/20r-ginsenoside-rh2.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/04122410062D

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    0.0000    3.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3621    2.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1865    1.7244    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
  9  3  1  0  0  0  0
 17  3  2  0  0  0  0
 10  4  1  0  0  0  0
  4  8  2  0  0  0  0
  7  5  2  0  0  0  0
 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  1  0  0  0  0
 15 10  2  0  0  0  0
 19 10  1  0  0  0  0
 14 11  2  0  0  0  0
 16 12  2  0  0  0  0
 18 13  2  0  0  0  0
 20 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
4495

>  <Formula> (1,890)
C16H10O7

>  <MolWeight> (1,890)
314.2464

>  <Cat> (1,890)
S9042

>  <Name> (1,890)
Wedelolactone

>  <Synonyms> (1,890)
FW73945

>  <Target> (1,890)
Caspase,I¦ÊB/IKK

>  <Form> (1,890)
free base

>  <CAS> (1,890)
524-12-9

>  <URL> (1,890)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9018 Luteoloside.cdx
csChFnd80/04122410062D

 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> (1,891)
4501

>  <Formula> (1,891)
C21H20O11

>  <MolWeight> (1,891)
448.3769

>  <Cat> (1,891)
S9018

>  <Name> (1,891)
Luteoloside

>  <Synonyms> (1,891)
Cynaroside, Luteolin 7-¦Â-D-Glucopyranoside

>  <Target> (1,891)
3C-Like Protease,ADC Cytotoxin,Enterovirus

>  <Form> (1,891)
free base

>  <CAS> (1,891)
5373-11-5

>  <URL> (1,891)
https://www.selleckchem.com/products/luteoloside.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/04122410062D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4903    5.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0660    5.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0609    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    6.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6380    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    7.7038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6326    8.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    8.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2761    7.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    9.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   10.5025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8507    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0663    1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.1003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    3.5004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6365    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8914    8.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0220    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287    4.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    6.3448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3419    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    6.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    7.7620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7431    8.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9074    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0810    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8924    9.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610   10.3179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8471   12.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1850   11.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2233   12.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5541   12.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5853   13.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9232   12.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2858   14.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040   13.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7308    9.8738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5152   10.5682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3049    9.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    8.4565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    7.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.4610   10.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8678   11.2622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
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  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
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 14 16  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 13 21  1  0  0  0  0
 13  4  1  1  0  0  0
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 25 26  1  0  0  0  0
 24 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
 30 31  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
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 38 37  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
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  1  0  0  0
 38 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 26 51  1  0  0  0  0
 30 51  1  0  0  0  0
 51 52  1  1  0  0  0
 39 53  1  6  0  0  0
 48 54  1  1  0  0  0
 24  1  1  1  0  0  0
  2  1  1  1  0  0  0
 30 55  1  6  0  0  0
 50 56  1  6  0  0  0
 33 57  1  1  0  0  0
 38 58  1  6  0  0  0
 47 59  1  1  0  0  0
M  END
>  <Mol_ID> (1,892)
4503

>  <Formula> (1,892)
C42H72O13

>  <MolWeight> (1,892)
785.01328

>  <Cat> (1,892)
S9021

>  <Name> (1,892)
(20R)Ginsenoside Rg3

>  <Synonyms> (1,892)
OG15964

>  <Target> (1,892)
ROS

>  <Form> (1,892)
free base

>  <CAS> (1,892)
38243-03-7

>  <URL> (1,892)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/04122410062D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    5.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    7.7888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,893)
4504

>  <Formula> (1,893)
C42H72O13

>  <MolWeight> (1,893)
785.01328

>  <Cat> (1,893)
S9022

>  <Name> (1,893)
20S-Ginsenoside Rg3

>  <Synonyms> (1,893)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (1,893)
Immunology & Inflammation related

>  <Form> (1,893)
free base

>  <CAS> (1,893)
14197-60-5

>  <URL> (1,893)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S9040 Maslinic acid.cdx
csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,894)
4505

>  <Formula> (1,894)
C30H48O4

>  <MolWeight> (1,894)
472.69972

>  <Cat> (1,894)
S9040

>  <Name> (1,894)
Maslinic acid

>  <Synonyms> (1,894)
Crategolic Acid, 2¦Á-Hydroxyoleanoic Acid

>  <Target> (1,894)
NF-¦ÊB

>  <Form> (1,894)
free base

>  <CAS> (1,894)
4373-41-5

>  <URL> (1,894)
https://www.selleckchem.com/products/maslinic-acid.html

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/04122410062D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    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
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M  END
>  <Mol_ID> (1,895)
4522

>  <Formula> (1,895)
C11H12O4

>  <MolWeight> (1,895)
208.21058

>  <Cat> (1,895)
S9341

>  <Name> (1,895)
3,4-Dimethoxycinnamic acid

>  <Synonyms> (1,895)
Caffeic acid dimethyl ether

>  <Target> (1,895)
Anti-infection

>  <Form> (1,895)
free base

>  <CAS> (1,895)
2316-26-9

>  <URL> (1,895)
https://www.selleckchem.com/products/3-4-dimethoxycinnamic-acid.html

$$$$
S9344 DL-Methionine.cdx
csChFnd80/04122410062D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  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
    3.6373    2.1000    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
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    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,896)
4524

>  <Formula> (1,896)
C5H11NO2S

>  <MolWeight> (1,896)
149.21134

>  <Cat> (1,896)
S9344

>  <Name> (1,896)
DL-Methionine

>  <Target> (1,896)
Antiviral

>  <Form> (1,896)
free base

>  <CAS> (1,896)
59-51-8

>  <URL> (1,896)
https://www.selleckchem.com/products/dl-methionine.html

$$$$
S9379 Dihydrocoumarin.cdx
csChFnd80/04122410062D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4327    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  6 10  2  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,897)
4533

>  <Formula> (1,897)
C9H8O2

>  <MolWeight> (1,897)
148.15862

>  <Cat> (1,897)
S9379

>  <Name> (1,897)
Dihydrocoumarin

>  <Target> (1,897)
Others

>  <Form> (1,897)
free base

>  <CAS> (1,897)
119-84-6

>  <URL> (1,897)
https://www.selleckchem.com/products/dihydrocoumarin.html

$$$$
S9338 Octyl gallate.cdx
csChFnd80/04122410062D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,898)
4539

>  <Formula> (1,898)
C15H22O5

>  <MolWeight> (1,898)
282.33218

>  <Cat> (1,898)
S9338

>  <Name> (1,898)
Octyl gallate

>  <Synonyms> (1,898)
Progallin O, n-Ocyl gallate, Stabilizer GA-8, Gallic acid octyl ester

>  <Target> (1,898)
Others

>  <Form> (1,898)
free base

>  <CAS> (1,898)
1034-01-1

>  <URL> (1,898)
https://www.selleckchem.com/products/octyl-gallate.html

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,899)
4547

>  <Formula> (1,899)
C19H21ClNNaO7

>  <MolWeight> (1,899)
433.81531

>  <Cat> (1,899)
S5010

>  <Name> (1,899)
Indometacin Sodium

>  <Synonyms> (1,899)
Indomethacin Sodium

>  <Target> (1,899)
COX

>  <Form> (1,899)
sodium salt trihydrate

>  <CAS> (1,899)
74252-25-8

>  <URL> (1,899)
https://www.selleckchem.com/products/indometacin-sodium.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,900)
4552

>  <Formula> (1,900)
C22H27Cl2N7O2S

>  <MolWeight> (1,900)
524.46648

>  <Cat> (1,900)
S5254

>  <Name> (1,900)
Dasatinib hydrochloride

>  <Synonyms> (1,900)
BMS-354825 HCl

>  <Target> (1,900)
Bcr-Abl,kit,Src

>  <Form> (1,900)
hydrochloride

>  <CAS> (1,900)
854001-07-3

>  <URL> (1,900)
https://www.selleckchem.com/products/dasatinib-hydrochloride.html

$$$$
GI254023X.cdx
csChFnd80/04122410062D

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>  <Mol_ID> (1,901)
4556

>  <Formula> (1,901)
C21H33N3O4

>  <MolWeight> (1,901)
391.50442

>  <Cat> (1,901)
S8660

>  <Name> (1,901)
GI254023X

>  <Synonyms> (1,901)
GI 4023, SRI028594

>  <Target> (1,901)
Immunology & Inflammation related

>  <Form> (1,901)
free base

>  <CAS> (1,901)
260264-93-5

>  <URL> (1,901)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04122410062D

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HCV Protease

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free base

>  <CAS> (1,902)
1370468-36-2

>  <URL> (1,902)
http://selleckchem.com/products/elbasvir.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/04122410062D

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6533-00-2

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S5711 Deracoxib.cdx
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>  <MolWeight> (1,904)
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free base

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169590-41-4

>  <URL> (1,904)
http://selleckchem.com/products/deracoxib.html

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S5716 Abemaciclib.cdx
csChFnd80/04122410062D

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>  <MolWeight> (1,905)
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>  <Cat> (1,905)
S5716

>  <Name> (1,905)
Abemaciclib (LY2835219)

>  <Synonyms> (1,905)
LY2835219

>  <Target> (1,905)
CDK

>  <Form> (1,905)
free base

>  <CAS> (1,905)
1231929-97-7

>  <URL> (1,905)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/04122410062D

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 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
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 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,906)
4573

>  <Formula> (1,906)
C18H20ClF3N2S

>  <MolWeight> (1,906)
388.8780096

>  <Cat> (1,906)
S5565

>  <Name> (1,906)
Triflupromazine hydrochloride

>  <Synonyms> (1,906)
Fluopromazine hydrochloride

>  <Target> (1,906)
Dopamine Receptor

>  <CAS> (1,906)
1098-60-8

>  <URL> (1,906)
https://www.selleckchem.com/products/triflupromazine-hydrochloride.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04122410062D

 25 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
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    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
 15 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 16  1  0  0  0  0
 13 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 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
4576

>  <Formula> (1,907)
C20H21N3O2

>  <MolWeight> (1,907)
335.39964

>  <Cat> (1,907)
S8049

>  <Name> (1,907)
Tubastatin A

>  <Target> (1,907)
Apoptosis related,Autophagy,HDAC

>  <CAS> (1,907)
1252003-15-8

>  <URL> (1,907)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/04122410062D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584   10.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722   12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0328   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4387    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8349    9.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
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 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (1,908)
4582

>  <Formula> (1,908)
C33H44BrN5O8S

>  <MolWeight> (1,908)
750.70016

>  <Cat> (1,908)
S4309

>  <Name> (1,908)
Bromocriptine Mesylate

>  <Synonyms> (1,908)
N/A

>  <Target> (1,908)
Others

>  <Form> (1,908)
Mesylate

>  <CAS> (1,908)
22260-51-1

>  <URL> (1,908)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0470    2.2155    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  1  0  0  0
  3  4  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,909)
4605

>  <Formula> (1,909)
C6H10O6

>  <MolWeight> (1,909)
178.14

>  <Cat> (1,909)
S4676

>  <Name> (1,909)
Gluconolactone

>  <Synonyms> (1,909)
N/A

>  <Target> (1,909)
Others

>  <Form> (1,909)
Free Base

>  <CAS> (1,909)
90-80-2

>  <URL> (1,909)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/04122410062D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3314    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    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
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,910)
4608

>  <Formula> (1,910)
C4H7NO2S

>  <MolWeight> (1,910)
133.16888

>  <Cat> (1,910)
S4993

>  <Name> (1,910)
Timonacic

>  <Synonyms> (1,910)
Thiazolidine-4-carboxylic acid, Detoxepa, Hepalidine, 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (1,910)
Others

>  <Form> (1,910)
Free Base

>  <CAS> (1,910)
444-27-9

>  <URL> (1,910)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/04122410062D

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  3  4  2  0  0  0  0
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 30 31  1  0  0  0  0
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 30 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,911)
4610

>  <Formula> (1,911)
C29H37N7O5S

>  <MolWeight> (1,911)
595.71298

>  <Cat> (1,911)
S5078

>  <Name> (1,911)
Osimertinib mesylate

>  <Synonyms> (1,911)
AZD9291 mesylate

>  <Target> (1,911)
EGFR

>  <Form> (1,911)
mesylate

>  <CAS> (1,911)
1421373-66-1

>  <URL> (1,911)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,912)
4612

>  <Formula> (1,912)
C14H14O3

>  <MolWeight> (1,912)
230.25916

>  <Cat> (1,912)
S5177

>  <Name> (1,912)
Naproxen

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
COX

>  <Form> (1,912)
Free Base

>  <CAS> (1,912)
22204-53-1

>  <URL> (1,912)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/04122410062D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,913)
4615

>  <Formula> (1,913)
C18H21ClN2O4S

>  <MolWeight> (1,913)
396.88834

>  <Cat> (1,913)
S5182

>  <Name> (1,913)
GSK4112

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
Others

>  <Form> (1,913)
Free Base

>  <CAS> (1,913)
1216744-19-2

>  <URL> (1,913)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 11  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,914)
4619

>  <Formula> (1,914)
C19H17N4NaO2S

>  <MolWeight> (1,914)
388.41865

>  <Cat> (1,914)
S5502

>  <Name> (1,914)
Ilaprazole sodium

>  <Synonyms> (1,914)
IY-81149 sodium

>  <Target> (1,914)
ATPase,Proton Pump

>  <Form> (1,914)
Sodium Salt

>  <CAS> (1,914)
172152-50-0

>  <URL> (1,914)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/04122410062D

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    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  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
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,915)
4621

>  <Formula> (1,915)
C13H12Cl2O4

>  <MolWeight> (1,915)
303.13798

>  <Cat> (1,915)
S5561

>  <Name> (1,915)
Ethacrynic Acid

>  <Synonyms> (1,915)
N/A

>  <Target> (1,915)
Others

>  <Form> (1,915)
Free Base

>  <CAS> (1,915)
58-54-8

>  <URL> (1,915)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    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  1  0  0  0  0
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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,916)
4622

>  <Formula> (1,916)
C12H12ClN

>  <MolWeight> (1,916)
205.68338

>  <Cat> (1,916)
S5604

>  <Name> (1,916)
Diphenylamine Hydrochloride

>  <Synonyms> (1,916)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,916)
OXPHOS

>  <Form> (1,916)
Hydrochloride

>  <CAS> (1,916)
537-67-7

>  <URL> (1,916)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    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  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  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 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,917)
4627

>  <Formula> (1,917)
C17H18N3NaO3S

>  <MolWeight> (1,917)
367.39789

>  <Cat> (1,917)
S5658

>  <Name> (1,917)
Omeprazole Sodium

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
P450 (e.g. CYP17),Proton Pump

>  <Form> (1,917)
Sodium Salt

>  <CAS> (1,917)
95510-70-6

>  <URL> (1,917)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   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
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    4.8498    4.2000    0.0000 N   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
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,918)
4634

>  <Formula> (1,918)
C6H7N5O3

>  <MolWeight> (1,918)
197.15148

>  <Cat> (1,918)
S5677

>  <Name> (1,918)
Xanthopterin Hydrate

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
Others

>  <Form> (1,918)
Hydrate

>  <CAS> (1,918)
5979-01-1

>  <URL> (1,918)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/04122410062D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   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
    6.1812    1.6674    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
    6.1812    3.9326    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
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
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 14 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,919)
4640

>  <Formula> (1,919)
C15H8N2O2

>  <MolWeight> (1,919)
248.23622

>  <Cat> (1,919)
S5686

>  <Name> (1,919)
Tryptanthrin

>  <Synonyms> (1,919)
N/A

>  <Target> (1,919)
Immunology & Inflammation related

>  <Form> (1,919)
Free Base

>  <CAS> (1,919)
13220-57-0

>  <URL> (1,919)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/04122410062D

 24 26  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
    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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 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> (1,920)
4646

>  <Formula> (1,920)
C16H16N4O2S2

>  <MolWeight> (1,920)
360.45384

>  <Cat> (1,920)
S5696

>  <Name> (1,920)
JNJ0966

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
MMP

>  <Form> (1,920)
Free Base

>  <CAS> (1,920)
315705-75-0

>  <URL> (1,920)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/04122410062D

 27 28  0  0  0  0  0  0  0  0999 V2000
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    7.0655    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8289    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444    5.5408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.9962    7.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,921)
4648

>  <Formula> (1,921)
C19H24N2O6

>  <MolWeight> (1,921)
376.40366

>  <Cat> (1,921)
S5698

>  <Name> (1,921)
Ketorolac tromethamine salt

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
COX

>  <Form> (1,921)
tromethamine salt

>  <CAS> (1,921)
74103-07-4

>  <URL> (1,921)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (1,922)
4653

>  <Formula> (1,922)
C38H46F4N6O9S

>  <MolWeight> (1,922)
838.8652528

>  <Cat> (1,922)
S5720

>  <Name> (1,922)
Glecaprevir

>  <Synonyms> (1,922)
ABT-493

>  <Target> (1,922)
HCV Protease

>  <Form> (1,922)
Free Base

>  <CAS> (1,922)
1365970-03-1

>  <URL> (1,922)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/04122410062D

 44 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,923)
4665

>  <Formula> (1,923)
C26H52N6O11S

>  <MolWeight> (1,923)
656.78968

>  <Cat> (1,923)
S5742

>  <Name> (1,923)
Deferoxamine mesylate (Ba 33112)

>  <Synonyms> (1,923)
Desferrioxamine B, DFOM, NSC 644468

>  <Target> (1,923)
Autophagy,Beta Amyloid,Ferroptosis,HIF

>  <Form> (1,923)
mesylate

>  <CAS> (1,923)
138-14-7

>  <URL> (1,923)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/04122410062D

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  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  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
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,924)
4673

>  <Formula> (1,924)
C12H12N2

>  <MolWeight> (1,924)
184.23708

>  <Cat> (1,924)
S5752

>  <Name> (1,924)
Abametapir

>  <Synonyms> (1,924)
HA-44, BRN 0123183

>  <Target> (1,924)
MMP

>  <Form> (1,924)
Free Base

>  <CAS> (1,924)
1762-34-1

>  <URL> (1,924)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/04122410062D

 21 20  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,925)
4680

>  <Formula> (1,925)
C19H34O2

>  <MolWeight> (1,925)
294.47206

>  <Cat> (1,925)
S5759

>  <Name> (1,925)
Methyl linoleate

>  <Synonyms> (1,925)
Linoleic acid methyl ester

>  <Target> (1,925)
Others

>  <Form> (1,925)
Free Base

>  <CAS> (1,925)
112-63-0

>  <URL> (1,925)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/04122410062D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   19.3897    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3275    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7524    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 28  1  1  0  0  0  0
 29  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  2  0  0  0  0
 17  3  2  0  0  0  0
 20  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4 21  1  6  0  0  0
 11  5  1  0  0  0  0
  6 10  1  0  0  0  0
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 13  7  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
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 25  9  1  0  0  0  0
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 16 13  1  0  0  0  0
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 27 14  1  0  0  0  0
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 30 32  1  0  0  0  0
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 39 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,926)
4688

>  <Formula> (1,926)
C30H53N3O6

>  <MolWeight> (1,926)
551.75832

>  <Cat> (1,926)
S5767

>  <Name> (1,926)
Aliskiren

>  <Synonyms> (1,926)
CGP 60536

>  <Target> (1,926)
RAAS

>  <Form> (1,926)
Free Base

>  <CAS> (1,926)
173334-57-1

>  <URL> (1,926)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/04122410062D

 10  9  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
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    6.0622    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
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,927)
4691

>  <Formula> (1,927)
C6H11NOS2

>  <MolWeight> (1,927)
177.28764

>  <Cat> (1,927)
S5771

>  <Name> (1,927)
Sulforaphane

>  <Synonyms> (1,927)
N/A

>  <Target> (1,927)
HDAC,Heme Oxygenase,NF-¦ÊB,Nrf2,ROS

>  <Form> (1,927)
Free Base

>  <CAS> (1,927)
4478-93-7

>  <URL> (1,927)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
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   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,928)
4692

>  <Formula> (1,928)
C17H13N3O2

>  <MolWeight> (1,928)
291.30402

>  <Cat> (1,928)
S5772

>  <Name> (1,928)
AS-8351

>  <Synonyms> (1,928)
N/A

>  <Target> (1,928)
Histone Demethylase

>  <Form> (1,928)
Free Base

>  <CAS> (1,928)
796-42-9

>  <URL> (1,928)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,929)
4693

>  <Formula> (1,929)
C19H12F3NO3S2

>  <MolWeight> (1,929)
423.4286896

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1073612-91-5

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Dronedarone

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SR33589

>  <Target> (1,930)
Adrenergic Receptor

>  <Form> (1,930)
Free Base

>  <CAS> (1,930)
141626-36-0

>  <URL> (1,930)
http://www.selleckchem.com/products/dronedarone.html

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csChFnd80/04122410062D

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>  <Mol_ID> (1,931)
4704

>  <Formula> (1,931)
C16H17BrN2S

>  <MolWeight> (1,931)
349.28858

>  <Cat> (1,931)
S5791

>  <Name> (1,931)
Cyclic Pifithrin-¦Á hydrobromide

>  <Synonyms> (1,931)
N/A

>  <Target> (1,931)
p53

>  <Form> (1,931)
hydrobromide

>  <CAS> (1,931)
511296-88-1

>  <URL> (1,931)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04122410062D

 10  9  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,932)
4713

>  <Formula> (1,932)
C5H10N2O2S

>  <MolWeight> (1,932)
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>  <Cat> (1,932)
S5804

>  <Name> (1,932)
N-Acetylcysteine amide

>  <Synonyms> (1,932)
N/A

>  <Target> (1,932)
HIF,Immunology & Inflammation related,NF-¦ÊB,ROS

>  <Form> (1,932)
Free Base

>  <CAS> (1,932)
38520-57-9

>  <URL> (1,932)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

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csChFnd80/04122410062D

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>  <Mol_ID> (1,933)
4718

>  <Formula> (1,933)
C11H15BrN2O

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271.1536

>  <Cat> (1,933)
S5810

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UF010

>  <Synonyms> (1,933)
N/A

>  <Target> (1,933)
HDAC

>  <Form> (1,933)
Free Base

>  <CAS> (1,933)
537672-41-6

>  <URL> (1,933)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/04122410062D

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4720

>  <Formula> (1,934)
C22H28ClNO5

>  <MolWeight> (1,934)
421.91442

>  <Cat> (1,934)
S5812

>  <Name> (1,934)
Choline Fenofibrate

>  <Synonyms> (1,934)
ABT-335

>  <Target> (1,934)
PPAR

>  <Form> (1,934)
Free Base

>  <CAS> (1,934)
856676-23-8

>  <URL> (1,934)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,935)
4722

>  <Formula> (1,935)
C18H19F3N2O4S2

>  <MolWeight> (1,935)
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>  <Cat> (1,935)
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>  <Name> (1,935)
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>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
SFRP,Wnt/beta-catenin

>  <Form> (1,935)
Free Base

>  <CAS> (1,935)
915759-45-4

>  <URL> (1,935)
http://www.selleckchem.com/products/way-316606.html

$$$$

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>  <Mol_ID> (1,936)
4723

>  <Formula> (1,936)
C75H70N6O6

>  <MolWeight> (1,936)
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>  <Cat> (1,936)
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>  <Name> (1,936)
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>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
Parasite

>  <Form> (1,936)
Free Base

>  <CAS> (1,936)
3546-41-6

>  <URL> (1,936)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

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GSK0660

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PPAR

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1014691-61-2

>  <URL> (1,937)
http://www.selleckchem.com/products/gsk0660.html

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4725

>  <Formula> (1,938)
C21H16FN7O

>  <MolWeight> (1,938)
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S5818

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acalisib (GS-9820)

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CAL-120

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PI3K

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Free Base

>  <CAS> (1,938)
870281-34-8

>  <URL> (1,938)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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csChFnd80/04122410062D

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>  <Mol_ID> (1,939)
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>  <Formula> (1,939)
C9H10O

>  <MolWeight> (1,939)
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>  <Cat> (1,939)
S5824

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Cinnamyl alcohol

>  <Synonyms> (1,939)
N/A

>  <Target> (1,939)
PPAR

>  <Form> (1,939)
Free Base

>  <CAS> (1,939)
104-54-1

>  <URL> (1,939)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

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csChFnd80/04122410062D

  8  8  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,940)
4738

>  <Formula> (1,940)
C5H5NO2

>  <MolWeight> (1,940)
111.0987

>  <Cat> (1,940)
S5832

>  <Name> (1,940)
Pyrrole-2-carboxylic acid

>  <Synonyms> (1,940)
2-Pyrrolecarboxylic acid

>  <Target> (1,940)
Others

>  <Form> (1,940)
Free Base

>  <CAS> (1,940)
634-97-9

>  <URL> (1,940)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (1,941)
4739

>  <Formula> (1,941)
C24H29N5O3

>  <MolWeight> (1,941)
435.51876

>  <Cat> (1,941)
S8772

>  <Name> (1,941)
LY 3200882

>  <Synonyms> (1,941)
N/A

>  <Target> (1,941)
TGF-beta/Smad

>  <Form> (1,941)
Free Base

>  <CAS> (1,941)
1898283-02-7

>  <URL> (1,941)
http://www.selleckchem.com/products/ly3200882.html

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>  <Formula> (1,942)
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S8773

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TH34

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N/A

>  <Target> (1,942)
HDAC

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Free Base

>  <CAS> (1,942)
2196203-96-8

>  <URL> (1,942)
http://www.selleckchem.com/products/th34.html

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4742

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C18H13F2N3O3S

>  <MolWeight> (1,943)
389.3759264

>  <Cat> (1,943)
S8776

>  <Name> (1,943)
WM-1119

>  <Synonyms> (1,943)
N/A

>  <Target> (1,943)
Histone Acetyltransferase

>  <Form> (1,943)
Free Base

>  <CAS> (1,943)
2055397-28-7

>  <URL> (1,943)
http://www.selleckchem.com/products/wm-1119.html

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csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,944)
4744

>  <Formula> (1,944)
C19H21N3O3S

>  <MolWeight> (1,944)
371.45334

>  <Cat> (1,944)
S8789

>  <Name> (1,944)
SSE15206

>  <Synonyms> (1,944)
N/A

>  <Target> (1,944)
Microtubule Associated

>  <Form> (1,944)
Free Base

>  <CAS> (1,944)
1370046-40-4

>  <URL> (1,944)
http://www.selleckchem.com/products/sse15206.html

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csChFnd80/04122410062D

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>  <Mol_ID> (1,945)
4745

>  <Formula> (1,945)
C29H25N3O4S

>  <MolWeight> (1,945)
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>  <Cat> (1,945)
S8790

>  <Name> (1,945)
ML385

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
Ferroptosis,Nrf2

>  <Form> (1,945)
Free Base

>  <CAS> (1,945)
846557-71-9

>  <URL> (1,945)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (1,946)
4746

>  <Formula> (1,946)
C22H21F3N6O2

>  <MolWeight> (1,946)
458.4363496

>  <Cat> (1,946)
S8801

>  <Name> (1,946)
CC-90003

>  <Synonyms> (1,946)
N/A

>  <Target> (1,946)
ERK

>  <Form> (1,946)
Free Base

>  <CAS> (1,946)
1621999-82-3

>  <URL> (1,946)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,947)
4747

>  <Formula> (1,947)
C27H19ClN2O3

>  <MolWeight> (1,947)
454.90436

>  <Cat> (1,947)
S8803

>  <Name> (1,947)
MK-3903

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
AMPK

>  <Form> (1,947)
Free Base

>  <CAS> (1,947)
1219737-12-8

>  <URL> (1,947)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,948)
4748

>  <Formula> (1,948)
C17H13ClN2O3

>  <MolWeight> (1,948)
328.74972

>  <Cat> (1,948)
S8813

>  <Name> (1,948)
LIT-927

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
CXCR

>  <Form> (1,948)
Free Base

>  <CAS> (1,948)
2172879-52-4

>  <URL> (1,948)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/04122410062D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,949)
4749

>  <Formula> (1,949)
C17H11NO7

>  <MolWeight> (1,949)
341.27174

>  <Cat> (1,949)
S9193

>  <Name> (1,949)
Aristolochic acid A

>  <Synonyms> (1,949)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (1,949)
AP-1,NF-¦ÊB

>  <Form> (1,949)
Free Base

>  <CAS> (1,949)
313-67-7

>  <URL> (1,949)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,950)
4752

>  <Formula> (1,950)
C13H10O3

>  <MolWeight> (1,950)
214.2167

>  <Cat> (1,950)
S9355

>  <Name> (1,950)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Others

>  <Form> (1,950)
Free Base

>  <CAS> (1,950)
606-12-2

>  <URL> (1,950)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/04122410062D

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Isorhamnetin 3-O-neohesperoside

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N/A

>  <Target> (1,951)
Others

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Free Base

>  <CAS> (1,951)
55033-90-4

>  <URL> (1,951)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

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C31H42O17

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686.65498

>  <Cat> (1,952)
S9473

>  <Name> (1,952)
Nuzhenide

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Specnuezhenide

>  <Target> (1,952)
Others

>  <Form> (1,952)
Free Base

>  <CAS> (1,952)
39011-92-2

>  <URL> (1,952)
http://www.selleckchem.com/products/nuzhenide.html

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>  <Mol_ID> (1,953)
4779

>  <Formula> (1,953)
C10H12O2

>  <MolWeight> (1,953)
164.20108

>  <Cat> (1,953)
S9480

>  <Name> (1,953)
Raspberry Ketone

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p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

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PPAR

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Free Base

>  <CAS> (1,953)
5471-51-2

>  <URL> (1,953)
http://www.selleckchem.com/products/raspberry-ketone.html

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4784

>  <Formula> (1,954)
C24H28O7

>  <MolWeight> (1,954)
428.47492

>  <Cat> (1,954)
S9487

>  <Name> (1,954)
Praeruptorin C

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
Others

>  <Form> (1,954)
Free Base

>  <CAS> (1,954)
72463-77-5

>  <URL> (1,954)
http://www.selleckchem.com/products/praeruptorin-c.html

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 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,955)
4788

>  <Formula> (1,955)
C30H48O6

>  <MolWeight> (1,955)
504.69852

>  <Cat> (1,955)
S9502

>  <Name> (1,955)
Madecassic acid

>  <Synonyms> (1,955)
Brahmic acid

>  <Target> (1,955)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (1,955)
Free Base

>  <CAS> (1,955)
18449-41-7

>  <URL> (1,955)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    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  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,956)
4790

>  <Formula> (1,956)
C8H11NO3

>  <MolWeight> (1,956)
169.17784

>  <Cat> (1,956)
S9507

>  <Name> (1,956)
(?)-Norepinephrine

>  <Synonyms> (1,956)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (1,956)
Adrenergic Receptor

>  <Form> (1,956)
Free Base

>  <CAS> (1,956)
51-41-2

>  <URL> (1,956)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/04122410062D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6974    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2484    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,957)
4795

>  <Formula> (1,957)
C30H48O5

>  <MolWeight> (1,957)
488.69912

>  <Cat> (1,957)
S9514

>  <Name> (1,957)
Rotundic acid

>  <Synonyms> (1,957)
Rutundic acid

>  <Target> (1,957)
Akt,mTOR,p38 MAPK

>  <Form> (1,957)
Free Base

>  <CAS> (1,957)
20137-37-5

>  <URL> (1,957)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    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
    4.8497    4.2001    0.0000 O   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
    4.8498    1.4001    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
    6.0622    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   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
    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  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
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
4797

>  <Formula> (1,958)
C17H16O5

>  <MolWeight> (1,958)
300.30594

>  <Cat> (1,958)
S9552

>  <Name> (1,958)
Farrerol

>  <Synonyms> (1,958)
N/A

>  <Target> (1,958)
Others

>  <Form> (1,958)
Free Base

>  <CAS> (1,958)
24211-30-1

>  <URL> (1,958)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/04122410062D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (1,959)
4804

>  <Formula> (1,959)
C36H49N5O8S

>  <MolWeight> (1,959)
711.86796

>  <Cat> (1,959)
S9567

>  <Name> (1,959)
Indinavir Sulfate

>  <Synonyms> (1,959)
Crixivan, L-735524, MK-639

>  <Target> (1,959)
COVID-19,HIV Protease

>  <Form> (1,959)
Sulfate

>  <CAS> (1,959)
157810-81-6

>  <URL> (1,959)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.0163    2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    0.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248    2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4260    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,960)
4807

>  <Formula> (1,960)
C7H6O2

>  <MolWeight> (1,960)
122.12134

>  <Cat> (1,960)
S5688

>  <Name> (1,960)
Tropolone (NSC 89303)

>  <Synonyms> (1,960)
2-Hydroxytropone, Purpurocatechol

>  <Target> (1,960)
Others

>  <Form> (1,960)
free base

>  <CAS> (1,960)
533-75-5

>  <URL> (1,960)
https://www.selleckchem.com/products/tropolone.html

$$$$

csChFnd80/04122410062D

 15 16  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
    4.8497    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
    6.0622    1.4000    0.0000 O   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
    2.4249    2.1000    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
    7.2746    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   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
    0.0000    3.5000    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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,961)
4808

>  <Formula> (1,961)
C10H8O5

>  <MolWeight> (1,961)
208.16752

>  <Cat> (1,961)
S9503

>  <Name> (1,961)
Fraxetin

>  <Synonyms> (1,961)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,961)
Heme Oxygenase

>  <Form> (1,961)
free base

>  <CAS> (1,961)
574-84-5

>  <URL> (1,961)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8069    2.4425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2768    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9394    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    3.6549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6694    1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4683    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0697    2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    4.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    2.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.8527    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
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  1  0  0  0
  5  7  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,962)
4827

>  <Formula> (1,962)
C6H10O6

>  <MolWeight> (1,962)
178.14

>  <Cat> (1,962)
S6182

>  <Name> (1,962)
L-Gulono-1,4-lactone

>  <Synonyms> (1,962)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,962)
Others

>  <Form> (1,962)
free base

>  <CAS> (1,962)
1128-23-0

>  <URL> (1,962)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    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  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,963)
4837

>  <Formula> (1,963)
C15H24O

>  <MolWeight> (1,963)
220.35046

>  <Cat> (1,963)
S6202

>  <Name> (1,963)
Butylated hydroxytoluene

>  <Synonyms> (1,963)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (1,963)
Others

>  <Form> (1,963)
free base

>  <CAS> (1,963)
128-37-0

>  <URL> (1,963)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/04122410062D

 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> (1,964)
4850

>  <Formula> (1,964)
C10H10O2

>  <MolWeight> (1,964)
162.1852

>  <Cat> (1,964)
S6221

>  <Name> (1,964)
Methyl cinnamate

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
AMPK,CaMK,Tyrosinase

>  <Form> (1,964)
free base

>  <CAS> (1,964)
103-26-4

>  <URL> (1,964)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/04122410062D

 24 24  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    2.1000    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
    1.2124    3.5000    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
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
   12.1244    4.2000    0.0000 C   0  0  0  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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    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
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    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
 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
M  END
>  <Mol_ID> (1,965)
4854

>  <Formula> (1,965)
C19H30O5

>  <MolWeight> (1,965)
338.4385

>  <Cat> (1,965)
S6229

>  <Name> (1,965)
Lauryl gallate

>  <Synonyms> (1,965)
Dodecyl gallate

>  <Target> (1,965)
Others

>  <Form> (1,965)
free base

>  <CAS> (1,965)
1166-52-5

>  <URL> (1,965)
http://www.selleck.cn/products/lauryl-gallate.html

$$$$

csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2175    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,966)
4864

>  <Formula> (1,966)
C7H6O5

>  <MolWeight> (1,966)
170.11954

>  <Cat> (1,966)
S6018

>  <Name> (1,966)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
Others

>  <Form> (1,966)
free base

>  <CAS> (1,966)
610-02-6

>  <URL> (1,966)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    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  5  2  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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
4903

>  <Formula> (1,967)
C14H11Cl2NO2

>  <MolWeight> (1,967)
296.14864

>  <Cat> (1,967)
S6073

>  <Name> (1,967)
Diclofenac acid

>  <Synonyms> (1,967)
N/A

>  <Target> (1,967)
COX,Immunology & Inflammation related

>  <Form> (1,967)
free base

>  <CAS> (1,967)
15307-86-5

>  <URL> (1,967)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/04122410062D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9929    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.3133    4.6925    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.8769    5.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.2497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7185    3.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9490    2.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175    3.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9875    2.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4906    5.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3219    6.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7978    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0277    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9497    8.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    7.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7282    7.3130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1911    5.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8795    4.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403    5.0155    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1964    5.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    4.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    3.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8084    3.3324    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4528    2.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    4.6824    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1434    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553    0.9992    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.1303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    1.9983    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  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
  4 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,968)
4906

>  <Formula> (1,968)
C9H14N3Na2O14P3

>  <MolWeight> (1,968)
527.119983

>  <Cat> (1,968)
S6077

>  <Name> (1,968)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (1,968)
N/A

>  <Target> (1,968)
DNA/RNA Synthesis

>  <Form> (1,968)
disodium salt

>  <CAS> (1,968)
36051-68-0

>  <URL> (1,968)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/04122410062D

 12 13  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
    1.2124    2.8000    0.0000 C   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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   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
    4.5792    1.4000    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    4.9000    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  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  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,969)
4910

>  <Formula> (1,969)
C7H9N5

>  <MolWeight> (1,969)
163.17986

>  <Cat> (1,969)
S6088

>  <Name> (1,969)
6-(Dimethylamino)purine

>  <Synonyms> (1,969)
N,N-Dimethyladenine

>  <Target> (1,969)
Serine/threonin kinase

>  <Form> (1,969)
free base

>  <CAS> (1,969)
938-55-6

>  <URL> (1,969)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/04122410062D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    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
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    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  1  0  0  0  0
  4  8  1  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
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 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
 19 21  1  0  0  0  0
 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
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,970)
4921

>  <Formula> (1,970)
C29H50O2

>  <MolWeight> (1,970)
430.7061

>  <Cat> (1,970)
S6104

>  <Name> (1,970)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,970)
N/A

>  <Target> (1,970)
Vitamin

>  <Form> (1,970)
free base

>  <CAS> (1,970)
10191-41-0

>  <URL> (1,970)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    2.8742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    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  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6  9  1  0  0  0  0
  1 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,971)
4925

>  <Formula> (1,971)
C5H6N2O4

>  <MolWeight> (1,971)
158.11214

>  <Cat> (1,971)
S6111

>  <Name> (1,971)
L-Hydroorotic acid

>  <Synonyms> (1,971)
L-dihydroorotate

>  <Target> (1,971)
Others

>  <Form> (1,971)
free base

>  <CAS> (1,971)
5988-19-2

>  <URL> (1,971)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/04122410062D

 63 62  0  0  0  0  0  0  0  0999 V2000
    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
    8.4870    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
    8.4870    4.2000    0.0000 O   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
    4.8497    2.1000    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
   10.9119    1.4000    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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   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
    9.6995    7.7000    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    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
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (1,972)
4934

>  <Formula> (1,972)
C57H98O6

>  <MolWeight> (1,972)
879.38442

>  <Cat> (1,972)
S6125

>  <Name> (1,972)
Glycerol trilinoleate

>  <Synonyms> (1,972)
Trilinolein

>  <Target> (1,972)
Others

>  <Form> (1,972)
free base

>  <CAS> (1,972)
537-40-6

>  <URL> (1,972)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/04122410062D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4509   11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   12.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    8.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    6.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1058    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761    3.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6073    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0650    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.1936    0.0000 H   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 11  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 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
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 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
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (1,973)
4944

>  <Formula> (1,973)
C26H43NO5

>  <MolWeight> (1,973)
449.62332

>  <Cat> (1,973)
S6146

>  <Name> (1,973)
Glycoursodeoxycholic acid

>  <Synonyms> (1,973)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (1,973)
Others

>  <Form> (1,973)
free base

>  <CAS> (1,973)
64480-66-6

>  <URL> (1,973)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/04122410062D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    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> (1,974)
4967

>  <Formula> (1,974)
C9H10O2

>  <MolWeight> (1,974)
150.1745

>  <Cat> (1,974)
S6254

>  <Name> (1,974)
Hydrocinnamic acid

>  <Synonyms> (1,974)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,974)
Fungal

>  <Form> (1,974)
free base

>  <CAS> (1,974)
501-52-0

>  <URL> (1,974)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/04122410062D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4148    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6959    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
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,975)
4968

>  <Formula> (1,975)
C4H5N3O

>  <MolWeight> (1,975)
111.102

>  <Cat> (1,975)
S6256

>  <Name> (1,975)
Isocytosine

>  <Synonyms> (1,975)
2-aminouracil

>  <Target> (1,975)
Others

>  <Form> (1,975)
free base

>  <CAS> (1,975)
108-53-2

>  <URL> (1,975)
http://www.selleck.cn/products/isocytosine.html

$$$$

csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    4.2000    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
    1.2124    3.5000    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
    1.2124    2.1000    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
    7.2746    4.2000    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
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,976)
5024

>  <Formula> (1,976)
C9H10O4

>  <MolWeight> (1,976)
182.1733

>  <Cat> (1,976)
S6338

>  <Name> (1,976)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,976)
Dihydrocaffeic acid

>  <Target> (1,976)
Others

>  <Form> (1,976)
free base

>  <CAS> (1,976)
1078-61-1

>  <URL> (1,976)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/04122410062D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,977)
5031

>  <Formula> (1,977)
C27H46O2

>  <MolWeight> (1,977)
402.65294

>  <Cat> (1,977)
S6348

>  <Name> (1,977)
(+)-Delta-Tocopherol

>  <Synonyms> (1,977)
8-Methyltocol

>  <Target> (1,977)
Others

>  <Form> (1,977)
free base

>  <CAS> (1,977)
119-13-1

>  <URL> (1,977)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,978)
5038

>  <Formula> (1,978)
C38H37ClN8O7S

>  <MolWeight> (1,978)
785.26778

>  <Cat> (1,978)
S8296

>  <Name> (1,978)
dBET1

>  <Synonyms> (1,978)
N/A

>  <Target> (1,978)
Epigenetic Reader Domain,PROTAC

>  <Form> (1,978)
free base

>  <CAS> (1,978)
1799711-21-9

>  <URL> (1,978)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (1,979)
5040

>  <Formula> (1,979)
C25H27N3O5

>  <MolWeight> (1,979)
449.49898

>  <Cat> (1,979)
S8760

>  <Name> (1,979)
Iberdomide (CC220)

>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,Immunology & Inflammation related

>  <Form> (1,979)
free base

>  <CAS> (1,979)
1323403-33-3

>  <URL> (1,979)
http://www.selleck.cn/products/iberdomide.html

$$$$

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 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
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 36 37  1  0  0  0  0
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 44 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
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 56 57  1  0  0  0  0
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M  END
>  <Mol_ID> (1,980)
5041

>  <Formula> (1,980)
C42H45ClN8O7S

>  <MolWeight> (1,980)
841.3741

>  <Cat> (1,980)
S8762

>  <Name> (1,980)
dBET6

>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
Apoptosis related,Epigenetic Reader Domain,Myc,PROTAC

>  <Form> (1,980)
free base

>  <CAS> (1,980)
1950634-92-0

>  <URL> (1,980)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/04122410062D

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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  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
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M  END
>  <Mol_ID> (1,981)
5042

>  <Formula> (1,981)
C14H21N5O2S

>  <MolWeight> (1,981)
323.41384

>  <Cat> (1,981)
S8765

>  <Name> (1,981)
Abrocitinib (PF-04965842)

>  <Synonyms> (1,981)
N/A

>  <Target> (1,981)
JAK

>  <Form> (1,981)
free base

>  <CAS> (1,981)
1622902-68-4

>  <URL> (1,981)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/04122410062D

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    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 27 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,982)
5043

>  <Formula> (1,982)
C25H26N8O2S2

>  <MolWeight> (1,982)
534.65634

>  <Cat> (1,982)
S8778

>  <Name> (1,982)
UPGL00004

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
Glutaminase

>  <Form> (1,982)
free base

>  <CAS> (1,982)
1890169-95-5

>  <URL> (1,982)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/04122410062D

 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
  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
  2 11  1  0  0  0  0
  8 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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,983)
5046

>  <Formula> (1,983)
C18H11F3N2O

>  <MolWeight> (1,983)
328.2879496

>  <Cat> (1,983)
S8807

>  <Name> (1,983)
PFK158

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
Autophagy,PFKFB

>  <Form> (1,983)
free base

>  <CAS> (1,983)
1462249-75-7

>  <URL> (1,983)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/04122410062D

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    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
    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
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    9.6995    4.2000    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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  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
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6746    0.0118    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
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 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
 27 28  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
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 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 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,984)
5047

>  <Formula> (1,984)
C31H39Cl2N5

>  <MolWeight> (1,984)
552.58086

>  <Cat> (1,984)
S8808

>  <Name> (1,984)
DC661

>  <Synonyms> (1,984)
N/A

>  <Target> (1,984)
Apoptosis related,Autophagy

>  <Form> (1,984)
free base

>  <CAS> (1,984)
1872387-43-3

>  <URL> (1,984)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/04122410062D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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 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    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   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 N   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
    2.4249    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3245    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1091    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   13.3000    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  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
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 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  7  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 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
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 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 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,985)
5048

>  <Formula> (1,985)
C27H24F3N5O2

>  <MolWeight> (1,985)
507.5069696

>  <Cat> (1,985)
S8810

>  <Name> (1,985)
SPHINX31

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Serine/threonin kinase

>  <Form> (1,985)
free base

>  <CAS> (1,985)
1818389-84-2

>  <URL> (1,985)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/04122410062D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4253    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    2.0915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.1930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,986)
5050

>  <Formula> (1,986)
C5H7N3O

>  <MolWeight> (1,986)
125.12858

>  <Cat> (1,986)
S6021

>  <Name> (1,986)
5-Methylcytosine

>  <Synonyms> (1,986)
N/A

>  <Target> (1,986)
Others

>  <Form> (1,986)
free base

>  <CAS> (1,986)
554-01-8

>  <URL> (1,986)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/04122410062D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  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
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   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
  3  2  1  1  0  0  0
  1  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,987)
5061

>  <Formula> (1,987)
C9H10ClNO3

>  <MolWeight> (1,987)
215.6336

>  <Cat> (1,987)
S6106

>  <Name> (1,987)
3-Chloro-L-tyrosine

>  <Synonyms> (1,987)
N/A

>  <Target> (1,987)
Peroxidases

>  <Form> (1,987)
free base

>  <CAS> (1,987)
7423-93-0

>  <URL> (1,987)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/04122410062D

 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> (1,988)
5091

>  <Formula> (1,988)
C21H19ClNO4+

>  <MolWeight> (1,988)
384.83286

>  <Cat> (1,988)
S1292

>  <Name> (1,988)
Chelerythrine Chloride (NSC 646662)

>  <Synonyms> (1,988)
Broussonpapyrine chloride

>  <Target> (1,988)
PKC

>  <Form> (1,988)
Chloride

>  <CAS> (1,988)
3895-92-9

>  <URL> (1,988)
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csChFnd80/04122410062D

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>  <Formula> (1,989)
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S1805

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Acetylcholine Chloride

>  <Synonyms> (1,989)
ACh chloride

>  <Target> (1,989)
AChR

>  <Form> (1,989)
Chloride

>  <CAS> (1,989)
60-31-1

>  <URL> (1,989)
http://www.selleck.cn/products/Acetylcholine-chloride.html

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csChFnd80/04122410062D

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M  END
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5096

>  <Formula> (1,990)
C12H15ClO3

>  <MolWeight> (1,990)
242.6987

>  <Cat> (1,990)
S1820

>  <Name> (1,990)
Clofibrate

>  <Target> (1,990)
Others

>  <Form> (1,990)
Free Base

>  <CAS> (1,990)
637-07-0

>  <URL> (1,990)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/04122410062D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,991)
5099

>  <Formula> (1,991)
C18H21F2N7O

>  <MolWeight> (1,991)
389.4024464

>  <Cat> (1,991)
S8804

>  <Name> (1,991)
Brepocitinib (PF-06700841)

>  <Synonyms> (1,991)
PF-841

>  <Target> (1,991)
JAK

>  <Form> (1,991)
Free Base

>  <CAS> (1,991)
1883299-62-4

>  <URL> (1,991)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (1,992)
5104

>  <Formula> (1,992)
C33H31Cl2N3O5

>  <MolWeight> (1,992)
620.52234

>  <Cat> (1,992)
S8846

>  <Name> (1,992)
compound 3i (666-15)

>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
Epigenetic Reader Domain

>  <Form> (1,992)
Free Base

>  <CAS> (1,992)
1433286-70-4

>  <URL> (1,992)
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$$$$

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 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,993)
5109

>  <Formula> (1,993)
C26H33NO2

>  <MolWeight> (1,993)
391.54572

>  <Cat> (1,993)
S2246

>  <Name> (1,993)
Abiraterone Acetate (CB7630)

>  <Synonyms> (1,993)
CB7630, CB-7630

>  <Target> (1,993)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (1,993)
Acetate

>  <CAS> (1,993)
154229-18-2

>  <URL> (1,993)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/04122410062D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    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  2  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  9  1  0  0  0  0
 10 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 11  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
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,994)
5110

>  <Formula> (1,994)
C19H17N3O

>  <MolWeight> (1,994)
303.35778

>  <Cat> (1,994)
S2382

>  <Name> (1,994)
Evodiamine

>  <Synonyms> (1,994)
Isoevodiamine

>  <Target> (1,994)
NF-¦ÊB

>  <Form> (1,994)
Free Base

>  <CAS> (1,994)
518-17-2

>  <URL> (1,994)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5034    5.6260    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,995)
5111

>  <Formula> (1,995)
C15H8O6

>  <MolWeight> (1,995)
284.22042

>  <Cat> (1,995)
S2400

>  <Name> (1,995)
Rheic Acid

>  <Synonyms> (1,995)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,995)
FTO,Immunology & Inflammation related

>  <Form> (1,995)
Free Base

>  <CAS> (1,995)
478-43-3

>  <URL> (1,995)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/04122410062D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    8.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    6.0273    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 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 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 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 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
 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
  2 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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
5114

>  <Formula> (1,996)
C27H27N7O2S

>  <MolWeight> (1,996)
513.61398

>  <Cat> (1,996)
S2684

>  <Name> (1,996)
Pidnarulex (CX-5461)

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
DNA/RNA Synthesis

>  <Form> (1,996)
Free Base

>  <CAS> (1,996)
1138549-36-6

>  <URL> (1,996)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/04122410062D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  6  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,997)
5115

>  <Formula> (1,997)
C23H21N5O3

>  <MolWeight> (1,997)
415.44454

>  <Cat> (1,997)
S2780

>  <Name> (1,997)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
Epigenetic Reader Domain

>  <Form> (1,997)
Free Base

>  <CAS> (1,997)
1300031-49-5

>  <URL> (1,997)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  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  7  1  0  0  0  0
  5  6  2  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
  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
 16 21  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
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 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
M  END
>  <Mol_ID> (1,998)
5116

>  <Formula> (1,998)
C24H29N3O2

>  <MolWeight> (1,998)
391.50596

>  <Cat> (1,998)
S2799

>  <Name> (1,998)
Daporinad

>  <Synonyms> (1,998)
FK866, APO866

>  <Target> (1,998)
Autophagy,NAMPT,Transferase

>  <Form> (1,998)
Free Base

>  <CAS> (1,998)
658084-64-1

>  <URL> (1,998)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   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
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    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
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,999)
5117

>  <Formula> (1,999)
C13H8Cl2N2O4

>  <MolWeight> (1,999)
327.11962

>  <Cat> (1,999)
S3030

>  <Name> (1,999)
Niclosamide (BAY2353)

>  <Synonyms> (1,999)
Niclocide, NSC 178296

>  <Target> (1,999)
Autophagy,STAT

>  <Form> (1,999)
Free Base

>  <CAS> (1,999)
50-65-7

>  <URL> (1,999)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04122410062D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    2.4249    3.5000    0.0000 N   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 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,000)
5146

>  <Formula> (2,000)
C6H13NO5

>  <MolWeight> (2,000)
179.17112

>  <Cat> (2,000)
S6400

>  <Name> (2,000)
Glucosamine

>  <Synonyms> (2,000)
2-amino-2-deoxy-D-glucose

>  <Target> (2,000)
HIF

>  <Form> (2,000)
Free Base

>  <CAS> (2,000)
3416-24-8

>  <URL> (2,000)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/04122410062D

  4  3  0  0  0  0  0  0  0  0999 V2000
    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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   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
M  END
>  <Mol_ID> (2,001)
5147

>  <Formula> (2,001)
C2H7NS

>  <MolWeight> (2,001)
77.14868

>  <Cat> (2,001)
S6402

>  <Name> (2,001)
2-Aminoethanethiol

>  <Synonyms> (2,001)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercaptamine

>  <Target> (2,001)
Others

>  <Form> (2,001)
Free Base

>  <CAS> (2,001)
60-23-1

>  <URL> (2,001)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/04122410062D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,002)
5157

>  <Formula> (2,002)
C23H26N6O2

>  <MolWeight> (2,002)
418.49154

>  <Cat> (2,002)
S6414

>  <Name> (2,002)
Apilimod (STA-5326)

>  <Synonyms> (2,002)
STA-5326

>  <Target> (2,002)
Interleukins,PIKfyve

>  <Form> (2,002)
Free Base

>  <CAS> (2,002)
541550-19-0

>  <URL> (2,002)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/04122410062D

 42 43  0  0  0  0  0  0  0  0999 V2000
   12.1747    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9947    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3747    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    3.6375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.1499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1747    6.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,003)
5163

>  <Formula> (2,003)
C35H52O5S2

>  <MolWeight> (2,003)
616.91438

>  <Cat> (2,003)
S6420

>  <Name> (2,003)
AGI 1067

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
Others

>  <Form> (2,003)
Free Base

>  <CAS> (2,003)
216167-82-7

>  <URL> (2,003)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/04122410062D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,004)
5165

>  <Formula> (2,004)
C8H11Cl2N3O

>  <MolWeight> (2,004)
236.09844

>  <Cat> (2,004)
S6422

>  <Name> (2,004)
Lazabemide

>  <Synonyms> (2,004)
Ro 19-6327

>  <Target> (2,004)
MAO

>  <Form> (2,004)
Free Base

>  <CAS> (2,004)
103878-83-7

>  <URL> (2,004)
http://www.selleck.cn/products/lazabemide.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,005)
5169

>  <Formula> (2,005)
C29H36O15

>  <MolWeight> (2,005)
624.58714

>  <Cat> (2,005)
S6426

>  <Name> (2,005)
Hesperidin methylchalcone

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
Others

>  <Form> (2,005)
Free Base

>  <CAS> (2,005)
24292-52-2

>  <URL> (2,005)
https://www.selleckchem.com/products/hesperidin-methylchalcone.html

$$$$

csChFnd80/04122410062D

 47 49  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,006)
5180

>  <Formula> (2,006)
C33H44N4O10

>  <MolWeight> (2,006)
656.72326

>  <Cat> (2,006)
S6441

>  <Name> (2,006)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,006)
N/A

>  <Target> (2,006)
Others

>  <Form> (2,006)
Tetrabutyrate

>  <CAS> (2,006)
752-56-7

>  <URL> (2,006)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/04122410062D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,007)
5184

>  <Formula> (2,007)
C34H31CuN4Na3O6

>  <MolWeight> (2,007)
724.14845

>  <Cat> (2,007)
S6445

>  <Name> (2,007)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Others

>  <Form> (2,007)
sodium copper salt

>  <CAS> (2,007)
11006-34-1

>  <URL> (2,007)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  2  0  0  0  0
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 13 15  1  0  0  0  0
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 18 20  1  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> (2,008)
5188

>  <Formula> (2,008)
C17H18F2N2O

>  <MolWeight> (2,008)
304.3344264

>  <Cat> (2,008)
S2132

>  <Name> (2,008)
SR-4370

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
HDAC

>  <Form> (2,008)
Free Base

>  <CAS> (2,008)
1816294-67-3

>  <URL> (2,008)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  5  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
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,009)
5191

>  <Formula> (2,009)
C19H18O9

>  <MolWeight> (2,009)
390.34082

>  <Cat> (2,009)
S6453

>  <Name> (2,009)
Bicyclol

>  <Synonyms> (2,009)
SY-801

>  <Target> (2,009)
HBV

>  <Form> (2,009)
Free Base

>  <CAS> (2,009)
118159-48-1

>  <URL> (2,009)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/04122410062D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,010)
5195

>  <Formula> (2,010)
C19H19FO4

>  <MolWeight> (2,010)
330.3501632

>  <Cat> (2,010)
S6457

>  <Name> (2,010)
Flurbiprofen Axetil

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
COX

>  <Form> (2,010)
Free Base

>  <CAS> (2,010)
91503-79-6

>  <URL> (2,010)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0813    3.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
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  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
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  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
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  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,011)
5207

>  <Formula> (2,011)
C17H21ClN2O2S

>  <MolWeight> (2,011)
352.87884

>  <Cat> (2,011)
S6472

>  <Name> (2,011)
Tinoridine hydrochloride

>  <Synonyms> (2,011)
Y-3642 HCl

>  <Target> (2,011)
Immunology & Inflammation related

>  <Form> (2,011)
hydrochloride

>  <CAS> (2,011)
25913-34-2

>  <URL> (2,011)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/04122410062D

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    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8330    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
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 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 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  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 13 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
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
 30 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 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,012)
5217

>  <Formula> (2,012)
C31H39N7O2

>  <MolWeight> (2,012)
541.68706

>  <Cat> (2,012)
S7164

>  <Name> (2,012)
GSK343

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
Autophagy,EZH1/2,Histone Methyltransferase

>  <Form> (2,012)
Free Base

>  <CAS> (2,012)
1346704-33-3

>  <URL> (2,012)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/04122410062D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  9  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
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M  END
>  <Mol_ID> (2,013)
5219

>  <Formula> (2,013)
C29H39ClN7O2P

>  <MolWeight> (2,013)
584.092421

>  <Cat> (2,013)
S8229

>  <Name> (2,013)
Brigatinib (AP26113)

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
ALK,EGFR,FLT3,IGF-1R,ROS1

>  <Form> (2,013)
Free Base

>  <CAS> (2,013)
1197953-54-0

>  <URL> (2,013)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 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
  4 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
 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
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,014)
5220

>  <Formula> (2,014)
C19H18N4O3

>  <MolWeight> (2,014)
350.37122

>  <Cat> (2,014)
S8684

>  <Name> (2,014)
Selective JAK3 inhibitor 1

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
JAK

>  <Form> (2,014)
Free Base

>  <CAS> (2,014)
1443235-95-7

>  <URL> (2,014)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/04122410062D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    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> (2,015)
5221

>  <Formula> (2,015)
C23H20FN7O

>  <MolWeight> (2,015)
429.4496032

>  <Cat> (2,015)
S8693

>  <Name> (2,015)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
PI3K

>  <Form> (2,015)
Free Base

>  <CAS> (2,015)
2088525-31-7

>  <URL> (2,015)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,016)
5222

>  <Formula> (2,016)
C37H41N9O3S

>  <MolWeight> (2,016)
691.84494

>  <Cat> (2,016)
S8701

>  <Name> (2,016)
MK-8353 (SCH900353)

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
ERK

>  <Form> (2,016)
Free Base

>  <CAS> (2,016)
1184173-73-6

>  <URL> (2,016)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,017)
5223

>  <Formula> (2,017)
C26H22N4O3

>  <MolWeight> (2,017)
438.47788

>  <Cat> (2,017)
S8739

>  <Name> (2,017)
PLX51107

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Epigenetic Reader Domain

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
1627929-55-8

>  <URL> (2,017)
http://www.selleck.cn/products/plx51107.html

$$$$

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    4.5739    8.8142    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  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  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
 13 17  1  0  0  0  0
 17 18  2  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 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
 22 16  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,018)
5225

>  <Formula> (2,018)
C19H16N4O3

>  <MolWeight> (2,018)
348.35534

>  <Cat> (2,018)
S8753

>  <Name> (2,018)
INCB054329

>  <Synonyms> (2,018)
INCB-054329, INCB-54329

>  <Target> (2,018)
Epigenetic Reader Domain

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
1628607-64-6

>  <URL> (2,018)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/04122410062D

 27 28  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
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.9000    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
    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
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 Cl  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
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    9.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166    9.7497    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  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,019)
5226

>  <Formula> (2,019)
C19H28Cl2N4O2

>  <MolWeight> (2,019)
415.35722

>  <Cat> (2,019)
S8769

>  <Name> (2,019)
Tinostamustine(EDO-S101)

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
HDAC

>  <Form> (2,019)
Free Base

>  <CAS> (2,019)
1236199-60-2

>  <URL> (2,019)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    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
  1  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 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 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,020)
6468

>  <Formula> (2,020)
C14H14ClFN8

>  <MolWeight> (2,020)
348.7659632

>  <Cat> (2,020)
S2162

>  <Name> (2,020)
AZD1480

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
JAK

>  <Form> (2,020)
free base

>  <CAS> (2,020)
935666-88-9

>  <URL> (2,020)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    4.9000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   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
    4.8455    4.2024    0.0000 H   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  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
6481

>  <Formula> (2,021)
C8H7BrO3

>  <MolWeight> (2,021)
231.04338

>  <Cat> (2,021)
S6495

>  <Name> (2,021)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
IRE1

>  <Form> (2,021)
free base

>  <CAS> (2,021)
20035-41-0

>  <URL> (2,021)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9031    2.9884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2377    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6887    2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863    1.9870    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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,022)
6483

>  <Formula> (2,022)
C13H13NO3S

>  <MolWeight> (2,022)
263.31222

>  <Cat> (2,022)
S6497

>  <Name> (2,022)
SMI-16a

>  <Synonyms> (2,022)
N/A

>  <Target> (2,022)
Pim

>  <Form> (2,022)
free base

>  <CAS> (2,022)
587852-28-6

>  <URL> (2,022)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.8525    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 N   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
    0.0000    3.2710    0.0000 N   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
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   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
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  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
   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  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  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
6484

>  <Formula> (2,023)
C19H14F3N3O3

>  <MolWeight> (2,023)
389.3279696

>  <Cat> (2,023)
S6498

>  <Name> (2,023)
T56-LIMKi

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
LIM kinase

>  <Form> (2,023)
free base

>  <CAS> (2,023)
924473-59-6

>  <URL> (2,023)
http://www.selleck.cn/products/t56-limki.html

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csChFnd80/04122410062D

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6488

>  <Formula> (2,024)
C22H19ClN2O6S

>  <MolWeight> (2,024)
474.91406

>  <Cat> (2,024)
S6503

>  <Name> (2,024)
LX2343

>  <Synonyms> (2,024)
N/A

>  <Target> (2,024)
BACE

>  <Form> (2,024)
free base

>  <CAS> (2,024)
333745-53-2

>  <URL> (2,024)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/04122410062D

 21 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,025)
6490

>  <Formula> (2,025)
C16H15N3O2

>  <MolWeight> (2,025)
281.3092

>  <Cat> (2,025)
S6506

>  <Name> (2,025)
Compound 401

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
DNA-PK,mTOR

>  <Form> (2,025)
free base

>  <CAS> (2,025)
168425-64-7

>  <URL> (2,025)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,026)
6498

>  <Formula> (2,026)
C21H28N8O3S2

>  <MolWeight> (2,026)
504.62882

>  <Cat> (2,026)
S6516

>  <Name> (2,026)
GNE-477

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
mTOR,PI3K

>  <Form> (2,026)
free base

>  <CAS> (2,026)
1032754-81-6

>  <URL> (2,026)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/04122410062D

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6502

>  <Formula> (2,027)
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>  <MolWeight> (2,027)
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>  <Cat> (2,027)
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>  <Name> (2,027)
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N/A

>  <Target> (2,027)
JAK

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free base

>  <CAS> (2,027)
21561-09-1

>  <URL> (2,027)
http://www.selleck.cn/products/whi-p258.html

$$$$

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   12.1244    4.9000    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
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    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
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    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
    7.2746    7.7000    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
    2.4249    4.9000    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    5.6000    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    4.9000    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  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
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,037)
6533

>  <Formula> (2,037)
C20H25F3N6O3

>  <MolWeight> (2,037)
454.4461096

>  <Cat> (2,037)
S6577

>  <Name> (2,037)
PKC-theta inhibitor

>  <Synonyms> (2,037)
N/A

>  <Target> (2,037)
PKC

>  <Form> (2,037)
free base

>  <CAS> (2,037)
736048-65-0

>  <URL> (2,037)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7726    1.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.0063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833    3.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    3.4779    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
6534

>  <Formula> (2,038)
C16H16F3N5

>  <MolWeight> (2,038)
335.3269496

>  <Cat> (2,038)
S6578

>  <Name> (2,038)
Longdaysin

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
Casein Kinase

>  <Form> (2,038)
free base

>  <CAS> (2,038)
1353867-91-0

>  <URL> (2,038)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1028    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735    5.6538    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
  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
  9 11  2  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
 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,039)
6549

>  <Formula> (2,039)
C18H23ClN4O

>  <MolWeight> (2,039)
346.85442

>  <Cat> (2,039)
S8438

>  <Name> (2,039)
T-3775440 HCl

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
Histone Demethylase,LSD1

>  <Form> (2,039)
HCl

>  <CAS> (2,039)
1422535-52-1

>  <URL> (2,039)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    5.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    7.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    5.4377    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 10  1  0  0  0  0
 10 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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 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 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
6551

>  <Formula> (2,040)
C21H17N3O2S

>  <MolWeight> (2,040)
375.44358

>  <Cat> (2,040)
S8704

>  <Name> (2,040)
iCRT14

>  <Synonyms> (2,040)
N/A

>  <Target> (2,040)
Wnt/beta-catenin

>  <Form> (2,040)
free base

>  <CAS> (2,040)
677331-12-3

>  <URL> (2,040)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/04122410062D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   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 N   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
    3.6373    4.2000    0.0000 N   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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 O   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  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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HDAC

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free base

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1815580-06-3

>  <URL> (2,041)
http://www.selleck.cn/products/sklb-23bb.html

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V-9302

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
Amino acid transporter

>  <Form> (2,042)
free base

>  <CAS> (2,042)
1855871-76-9

>  <URL> (2,042)
http://www.selleck.cn/products/v-9302.html

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GSK8612

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N/A

>  <Target> (2,043)
TBK1

>  <Form> (2,043)
free base

>  <CAS> (2,043)
2361659-62-1

>  <URL> (2,043)
http://www.selleck.cn/products/gsk8612.html

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>  <Formula> (2,044)
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>  <Synonyms> (2,044)
N/A

>  <Target> (2,044)
Retinoid Receptor

>  <Form> (2,044)
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>  <CAS> (2,044)
102121-60-8

>  <URL> (2,044)
http://www.selleck.cn/products/am580.html

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CDK

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212779-48-1

>  <URL> (2,045)
http://www.selleck.cn/products/ng-52.html

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csChFnd80/04122410062D

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>  <Cat> (2,046)
S6551

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>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
Immunology & Inflammation related

>  <Form> (2,046)
Free Base

>  <CAS> (2,046)
1675-66-7

>  <URL> (2,046)
http://www.selleck.cn/products/adelmidrol.html

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csChFnd80/04122410062D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,047)
C12H10O4

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218.2054

>  <Cat> (2,047)
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>  <Name> (2,047)
DMNQ

>  <Synonyms> (2,047)
N/A

>  <Target> (2,047)
Others

>  <Form> (2,047)
Free Base

>  <CAS> (2,047)
6956-96-3

>  <URL> (2,047)
http://www.selleck.cn/products/dmnq.html

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csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
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6586

>  <Formula> (2,048)
C14H12N2O4

>  <MolWeight> (2,048)
272.25608

>  <Cat> (2,048)
S6568

>  <Name> (2,048)
ML346

>  <Synonyms> (2,048)
N/A

>  <Target> (2,048)
HSP (HSP90)

>  <Form> (2,048)
Free Base

>  <CAS> (2,048)
100872-83-1

>  <URL> (2,048)
http://www.selleck.cn/products/ml346.html

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csChFnd80/04122410062D

 29 32  0  0  0  0  0  0  0  0999 V2000
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6600

>  <Formula> (2,049)
C19H17N7O3

>  <MolWeight> (2,049)
391.38338

>  <Cat> (2,049)
S6616

>  <Name> (2,049)
ETC-159

>  <Synonyms> (2,049)
ETC-1922159

>  <Target> (2,049)
PORCN

>  <Form> (2,049)
Free Base

>  <CAS> (2,049)
1638250-96-0

>  <URL> (2,049)
http://www.selleck.cn/products/etc-159.html

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csChFnd80/04122410062D

 25 29  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,050)
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>  <MolWeight> (2,050)
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>  <Cat> (2,050)
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>  <Name> (2,050)
APY29

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
IRE1

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
1216665-49-4

>  <URL> (2,050)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,051)
6608

>  <Formula> (2,051)
C23H15F2NO2

>  <MolWeight> (2,051)
375.3675064

>  <Cat> (2,051)
S6626

>  <Name> (2,051)
Brequinar (DUP785)

>  <Synonyms> (2,051)
NSC 368390

>  <Target> (2,051)
Dehydrogenase

>  <Form> (2,051)
Free Base

>  <CAS> (2,051)
96187-53-0

>  <URL> (2,051)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/04122410062D

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 10  4  1  0  0  0  0
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 18  5  2  0  0  0  0
  9  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7 11  1  0  0  0  0
 12  7  1  0  0  0  0
 16  9  2  0  0  0  0
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 26 16  1  0  0  0  0
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 21 24  1  0  0  0  0
 27 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,052)
6612

>  <Formula> (2,052)
C25H28ClN3O4

>  <MolWeight> (2,052)
469.96052

>  <Cat> (2,052)
S6631

>  <Name> (2,052)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
Topoisomerase

>  <Form> (2,052)
Hydrochloride

>  <CAS> (2,052)
213819-48-8

>  <URL> (2,052)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,053)
6614

>  <Formula> (2,053)
C18H13ClF2N6O

>  <MolWeight> (2,053)
402.7852264

>  <Cat> (2,053)
S6636

>  <Name> (2,053)
Azaindole 1 (TC-S 7001)

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
ROCK

>  <Form> (2,053)
Free Base

>  <CAS> (2,053)
867017-68-3

>  <URL> (2,053)
http://www.selleck.cn/products/azaindole-1.html

$$$$

csChFnd80/04122410062D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (2,054)
6621

>  <Formula> (2,054)
C13H12ClN3O3S

>  <MolWeight> (2,054)
325.77068

>  <Cat> (2,054)
S6648

>  <Name> (2,054)
PF-06282999

>  <Synonyms> (2,054)
N/A

>  <Target> (2,054)
Peroxidases

>  <Form> (2,054)
Free Base

>  <CAS> (2,054)
1435467-37-0

>  <URL> (2,054)
http://www.selleck.cn/products/pf-06282999.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,055)
6627

>  <Formula> (2,055)
C15H16N2O

>  <MolWeight> (2,055)
240.30034

>  <Cat> (2,055)
S6714

>  <Name> (2,055)
INH14

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
I¦ÊB/IKK,NF-¦ÊB

>  <Form> (2,055)
Free Base

>  <CAS> (2,055)
200134-22-1

>  <URL> (2,055)
http://www.selleck.cn/products/inh14.html

$$$$

csChFnd80/04122410062D

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>  <Synonyms> (2,056)
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>  <Target> (2,056)
Dyes

>  <Form> (2,056)
Free Base

>  <CAS> (2,056)
147366-41-4

>  <URL> (2,056)
http://www.selleck.cn/products/mkt-077.html

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>  <Formula> (2,057)
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>  <MolWeight> (2,057)
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>  <Cat> (2,057)
S6721

>  <Name> (2,057)
JG98

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
Apoptosis related,HSP (HSP90)

>  <Form> (2,057)
Free Base

>  <CAS> (2,057)
1456551-16-8

>  <URL> (2,057)
http://www.selleck.cn/products/jg98.html

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6642

>  <Formula> (2,058)
C20H25NO6S

>  <MolWeight> (2,058)
407.4806

>  <Cat> (2,058)
S6733

>  <Name> (2,058)
Edonerpic maleate

>  <Synonyms> (2,058)
T-817 maleate

>  <Target> (2,058)
Beta Amyloid

>  <Form> (2,058)
Free Base

>  <CAS> (2,058)
519187-97-4

>  <URL> (2,058)
http://www.selleck.cn/products/edonerpic-maleate.html

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>  <Name> (2,059)
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>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
Casein Kinase

>  <Form> (2,059)
Free Base

>  <CAS> (2,059)
950912-80-8

>  <URL> (2,059)
http://www.selleck.cn/products/pf-670462.html

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Sirtuin

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309271-94-1

>  <URL> (2,061)
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664993-53-7

>  <URL> (2,062)
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>  <Synonyms> (2,063)
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>  <Target> (2,063)
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>  <CAS> (2,063)
522650-83-5

>  <URL> (2,063)
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38136-70-8

>  <URL> (2,065)
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2101315-36-8

>  <URL> (2,067)
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N/A

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Casein Kinase

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>  <CAS> (2,073)
1188296-52-7

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N/A

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Sirtuin

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>  <Target> (2,075)
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>  <CAS> (2,075)
537034-15-4

>  <URL> (2,075)
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>  <URL> (2,076)
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303727-31-3

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Sirtuin

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>  <CAS> (2,082)
358721-70-7

>  <URL> (2,082)
http://www.selleck.cn/products/ubcs039.html

$$$$

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>  <Cat> (2,083)
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>  <Name> (2,083)
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>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Others

>  <Form> (2,083)
Free Base

>  <CAS> (2,083)
62025-49-4

>  <URL> (2,083)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/04122410062D

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>  <Form> (2,084)
Free Base

>  <CAS> (2,084)
260413-62-5

>  <URL> (2,084)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

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 60 66  0  0  0  0  0  0  0  0999 V2000
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6744

>  <Formula> (2,085)
C42H66O14

>  <MolWeight> (2,085)
794.96504

>  <Cat> (2,085)
S9116

>  <Name> (2,085)
Chikusetsusaponin IVa

>  <Synonyms> (2,085)
Calenduloside F

>  <Target> (2,085)
AMPK,Immunology & Inflammation related

>  <Form> (2,085)
Free Base

>  <CAS> (2,085)
51415-02-2

>  <URL> (2,085)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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>  <Mol_ID> (2,086)
6745

>  <Formula> (2,086)
C42H72O13

>  <MolWeight> (2,086)
785.01328

>  <Cat> (2,086)
S9117

>  <Name> (2,086)
(20S)Ginsenoside Rg2

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
Others

>  <Form> (2,086)
Free Base

>  <CAS> (2,086)
52286-74-5

>  <URL> (2,086)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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>  <Formula> (2,087)
C48H28O30

>  <MolWeight> (2,087)
1084.71792

>  <Cat> (2,087)
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>  <Name> (2,087)
Punicalagin

>  <Synonyms> (2,087)
N/A

>  <Target> (2,087)
Anti-infection,Immunology & Inflammation related

>  <Form> (2,087)
Free Base

>  <CAS> (2,087)
65995-63-3

>  <URL> (2,087)
http://www.selleck.cn/products/punicalagin.html

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6750

>  <Formula> (2,088)
C28H34O14

>  <MolWeight> (2,088)
594.56116

>  <Cat> (2,088)
S9235

>  <Name> (2,088)
Didymin

>  <Synonyms> (2,088)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (2,088)
p53

>  <Form> (2,088)
Free Base

>  <CAS> (2,088)
14259-47-3

>  <URL> (2,088)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,089)
6755

>  <Formula> (2,089)
C17H15NO3

>  <MolWeight> (2,089)
281.3059

>  <Cat> (2,089)
S2272

>  <Name> (2,089)
Indoprofen

>  <Synonyms> (2,089)
N/A

>  <Target> (2,089)
COX,Others,PDPK1

>  <Form> (2,089)
Free Base

>  <CAS> (2,089)
31842-01-0

>  <URL> (2,089)
http://www.selleck.cn/products/indoprofen.html

$$$$

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    7.2746    2.8000    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    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
   13.3368    2.1000    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
   13.3368    0.7000    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  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,090)
6758

>  <Formula> (2,090)
C14H19ClN2O2

>  <MolWeight> (2,090)
282.76586

>  <Cat> (2,090)
S2419

>  <Name> (2,090)
Eprobemide

>  <Synonyms> (2,090)
Befol, LIS 630

>  <Target> (2,090)
MAO

>  <Form> (2,090)
Free Base

>  <CAS> (2,090)
87940-60-1

>  <URL> (2,090)
http://www.selleck.cn/products/eprobemide.html

$$$$

csChFnd80/04122410062D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7134    9.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    9.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   11.3682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2259   11.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2887    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    1.2124    3.5000    0.0000 C   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
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    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 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 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
 24 26  2  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
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,091)
6764

>  <Formula> (2,091)
C23H30Cl2NNa2O6P

>  <MolWeight> (2,091)
564.346701

>  <Cat> (2,091)
S2441

>  <Name> (2,091)
Estramustine phosphate sodium

>  <Synonyms> (2,091)
EMP, Emcyt, Estracyt

>  <Target> (2,091)
Microtubule Associated

>  <Form> (2,091)
phosphate sodium

>  <CAS> (2,091)
52205-73-9

>  <URL> (2,091)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/04122410062D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 N   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    3.6373    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
    1.2124    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
   13.6290    3.8249    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
  5  6  2  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
  5  9  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
  8 13  2  0  0  0  0
  7 10  2  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
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
6765

>  <Formula> (2,092)
C13H17N3O2

>  <MolWeight> (2,092)
247.29298

>  <Cat> (2,092)
S2444

>  <Name> (2,092)
Parbendazole

>  <Synonyms> (2,092)
SKF 29044

>  <Target> (2,092)
Microtubule Associated

>  <Form> (2,092)
Free Base

>  <CAS> (2,092)
14255-87-9

>  <URL> (2,092)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/04122410062D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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  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
  1 10  2  0  0  0  0
  5 10  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,093)
6776

>  <Formula> (2,093)
C20H15N3O6

>  <MolWeight> (2,093)
393.3496

>  <Cat> (2,093)
S2288

>  <Name> (2,093)
Rubitecan

>  <Synonyms> (2,093)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (2,093)
Topoisomerase

>  <Form> (2,093)
Free Base

>  <CAS> (2,093)
91421-42-0

>  <URL> (2,093)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/04122410062D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    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
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,094)
6777

>  <Formula> (2,094)
C12H15N3O6

>  <MolWeight> (2,094)
297.264

>  <Cat> (2,094)
S2427

>  <Name> (2,094)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (2,094)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (2,094)
DNA/RNA Synthesis,p53

>  <Form> (2,094)
Free Base

>  <CAS> (2,094)
2451-62-9

>  <URL> (2,094)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C46H51F3N6O8S2

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ASP4132

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AMPK

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Free Base

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1640294-30-9

>  <URL> (2,099)
http://www.selleckchem.com/products/asp4132.html

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csChFnd80/04122410062D

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6795

>  <Formula> (2,100)
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>  <MolWeight> (2,100)
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S8962

>  <Name> (2,100)
BRD3308

>  <Synonyms> (2,100)
N/A

>  <Target> (2,100)
HDAC

>  <Form> (2,100)
Free Base

>  <CAS> (2,100)
1550053-02-5

>  <URL> (2,100)
http://www.selleckchem.com/products/brd3308.html

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csChFnd80/04122410062D

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>  <Mol_ID> (2,101)
6798

>  <Formula> (2,101)
C16H21NO2

>  <MolWeight> (2,101)
259.34344

>  <Cat> (2,101)
S8970

>  <Name> (2,101)
HQNO

>  <Synonyms> (2,101)
2-heptyl-4-hydroxyquinoline-N-oxide

>  <Target> (2,101)
Others

>  <Form> (2,101)
Free Base

>  <CAS> (2,101)
341-88-8

>  <URL> (2,101)
http://www.selleckchem.com/products/hqno.html

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csChFnd80/04122410062D

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6804

>  <Formula> (2,102)
C20H13FN4O2

>  <MolWeight> (2,102)
360.3412232

>  <Cat> (2,102)
S5183

>  <Name> (2,102)
PD 169316

>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
Enterovirus,p38 MAPK,TGF-beta/Smad

>  <Form> (2,102)
Free Base

>  <CAS> (2,102)
152121-53-4

>  <URL> (2,102)
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 15 20  1  0  0  0  0
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M  END
>  <Mol_ID> (2,103)
6805

>  <Formula> (2,103)
C16H11F4N3O2S

>  <MolWeight> (2,103)
385.3360528

>  <Cat> (2,103)
S6685

>  <Name> (2,103)
Mavacoxib

>  <Synonyms> (2,103)
Trocoxil

>  <Target> (2,103)
COX

>  <Form> (2,103)
Free Base

>  <CAS> (2,103)
170569-88-7

>  <URL> (2,103)
http://www.selleckchem.com/products/mavacoxib.html

$$$$

csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   11.0381    2.9827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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  1 10  1  0  0  0  0
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 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,104)
6806

>  <Formula> (2,104)
C17H12ClF3N2O

>  <MolWeight> (2,104)
352.7381896

>  <Cat> (2,104)
S6686

>  <Name> (2,104)
SC-560

>  <Synonyms> (2,104)
N/A

>  <Target> (2,104)
COX

>  <Form> (2,104)
Free Base

>  <CAS> (2,104)
188817-13-2

>  <URL> (2,104)
http://www.selleckchem.com/products/sc-560.html

$$$$

csChFnd80/04122410062D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.0124    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
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,105)
6815

>  <Formula> (2,105)
C13H10F3N3O

>  <MolWeight> (2,105)
281.2332096

>  <Cat> (2,105)
S6780

>  <Name> (2,105)
TFAP

>  <Synonyms> (2,105)
N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

>  <Target> (2,105)
COX

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
1011244-68-0

>  <URL> (2,105)
http://www.selleckchem.com/products/tfap.html

$$$$

csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0729    1.7725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
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 10  3  1  0  0  0  0
 16  3  1  0  0  0  0
  4  6  2  0  0  0  0
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 11  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  9  1  0  0  0  0
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 22 19  1  0  0  0  0
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 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,106)
6816

>  <Formula> (2,106)
C18H18ClN3O

>  <MolWeight> (2,106)
327.80802

>  <Cat> (2,106)
S6781

>  <Name> (2,106)
Brassinazole

>  <Synonyms> (2,106)
BRZ

>  <Target> (2,106)
Others

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
224047-41-0

>  <URL> (2,106)
http://www.selleckchem.com/products/brassinazole.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,107)
6818

>  <Formula> (2,107)
C16H11N3O3

>  <MolWeight> (2,107)
293.27684

>  <Cat> (2,107)
S6784

>  <Name> (2,107)
STAT5-IN-1

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
STAT

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
285986-31-4

>  <URL> (2,107)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,108)
6820

>  <Formula> (2,108)
C17H11BrFN3O2

>  <MolWeight> (2,108)
388.1905432

>  <Cat> (2,108)
S6786

>  <Name> (2,108)
ERK5-IN-2

>  <Synonyms> (2,108)
N/A

>  <Target> (2,108)
ERK

>  <Form> (2,108)
Free Base

>  <CAS> (2,108)
1888305-96-1

>  <URL> (2,108)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/04122410062D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,109)
6826

>  <Formula> (2,109)
C12H8ClNO4S

>  <MolWeight> (2,109)
297.71422

>  <Cat> (2,109)
S6796

>  <Name> (2,109)
BTB-1

>  <Synonyms> (2,109)
N/A

>  <Target> (2,109)
Kinesin

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
86030-08-2

>  <URL> (2,109)
http://www.selleckchem.com/products/btb-1.html

$$$$

csChFnd80/04122410062D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
6830

>  <Formula> (2,110)
C14H17NO3

>  <MolWeight> (2,110)
247.28968

>  <Cat> (2,110)
S6804

>  <Name> (2,110)
CX546

>  <Synonyms> (2,110)
N/A

>  <Target> (2,110)
GluR

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
215923-54-9

>  <URL> (2,110)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/04122410062D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3985    2.4293    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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M  END
>  <Mol_ID> (2,111)
6839

>  <Formula> (2,111)
C16H22Cl2N2

>  <MolWeight> (2,111)
313.26528

>  <Cat> (2,111)
S6822

>  <Name> (2,111)
TMB dihydrochloride

>  <Synonyms> (2,111)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB dihydrochloride

>  <Target> (2,111)
Dyes,Peroxidases

>  <Form> (2,111)
Dihydrochloride

>  <CAS> (2,111)
64285-73-0

>  <URL> (2,111)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/04122410062D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,112)
6846

>  <Formula> (2,112)
C22H26F2N4O2

>  <MolWeight> (2,112)
416.4642464

>  <Cat> (2,112)
S8876

>  <Name> (2,112)
RK-287107

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
PARP

>  <Form> (2,112)
Free Base

>  <CAS> (2,112)
2171386-10-8

>  <URL> (2,112)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/04122410062D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,113)
6853

>  <Formula> (2,113)
C11H10N4OS

>  <MolWeight> (2,113)
246.2883

>  <Cat> (2,113)
S0102

>  <Name> (2,113)
L 189

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (2,113)
Free Base

>  <CAS> (2,113)
64232-83-3

>  <URL> (2,113)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/04122410062D

 15 16  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
    8.1264    5.6126    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
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
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 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
6861

>  <Formula> (2,114)
C11H13NO3

>  <MolWeight> (2,114)
207.22582

>  <Cat> (2,114)
S0160

>  <Name> (2,114)
Toloxatone (MD69276)

>  <Synonyms> (2,114)
Humoryl, Perenum, Umoril

>  <Target> (2,114)
MAO

>  <Form> (2,114)
Free Base

>  <CAS> (2,114)
29218-27-7

>  <URL> (2,114)
http://www.selleckchem.com/products/md69276.html

$$$$

csChFnd80/04122410062D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6380    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3894    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    5.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
6876

>  <Formula> (2,115)
C8H11N5O2

>  <MolWeight> (2,115)
209.20524

>  <Cat> (2,115)
S0443

>  <Name> (2,115)
Desciclovir

>  <Synonyms> (2,115)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (2,115)
Anti-infection

>  <Form> (2,115)
Free Base

>  <CAS> (2,115)
84408-37-7

>  <URL> (2,115)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0311    0.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3962    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8717    2.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7837    1.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8906    3.2145    0.0000 F   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
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 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 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
  4  6  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 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
6878

>  <Formula> (2,116)
C15H9F4N5OS

>  <MolWeight> (2,116)
383.3234728

>  <Cat> (2,116)
S0469

>  <Name> (2,116)
ML216

>  <Synonyms> (2,116)
CID-49852229

>  <Target> (2,116)
DNA/RNA Synthesis

>  <Form> (2,116)
Free Base

>  <CAS> (2,116)
1430213-30-1

>  <URL> (2,116)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/04122410062D

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.8374    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    8.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    6.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    7.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    9.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374   10.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    8.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 14 19  2  0  0  0  0
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 13 20  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
 28 29  1  0  0  0  0
 24 28  1  0  0  0  0
 24 23  1  6  0  0  0
 16 23  1  0  0  0  0
 10 18  1  0  0  0  0
  5 10  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
6882

>  <Formula> (2,117)
C20H25ClN6O3

>  <MolWeight> (2,117)
432.9039

>  <Cat> (2,117)
S0500

>  <Name> (2,117)
Purvalanol B

>  <Synonyms> (2,117)
NG 95

>  <Target> (2,117)
CDK

>  <Form> (2,117)
Free Base

>  <CAS> (2,117)
212844-54-7

>  <URL> (2,117)
http://www.selleckchem.com/products/purvalanol-b-ng-95.html

$$$$

csChFnd80/04122410062D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.7146    8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    9.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729    6.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252    7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.6222    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.8157   10.0572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  1  5  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
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 29 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 18 26  1  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,118)
6887

>  <Formula> (2,118)
C22H20Cl2N4O4

>  <MolWeight> (2,118)
475.3246

>  <Cat> (2,118)
S0788

>  <Name> (2,118)
ML 210

>  <Synonyms> (2,118)
CID 49766530

>  <Target> (2,118)
Ferroptosis,Peroxidases

>  <Form> (2,118)
Free Base

>  <CAS> (2,118)
1360705-96-9

>  <URL> (2,118)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 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  7  1  0  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  2  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
6889

>  <Formula> (2,119)
C23H22ClNO2

>  <MolWeight> (2,119)
379.87928

>  <Cat> (2,119)
S2121

>  <Name> (2,119)
Licofelone (ML3000)

>  <Synonyms> (2,119)
ML3000

>  <Target> (2,119)
COX

>  <Form> (2,119)
Free Base

>  <CAS> (2,119)
156897-06-2

>  <URL> (2,119)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/04122410062D

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  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  1  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  6  0  0  0
 21 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 22  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 33  1  1  0  0  0
 25 34  1  0  0  0  0
 28 35  2  0  0  0  0
 32 36  1  1  0  0  0
 26 37  1  1  0  0  0
 30 38  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  0  0  0  0
 20 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,120)
6891

>  <Formula> (2,120)
C32H43ClN2O9

>  <MolWeight> (2,120)
635.14482

>  <Cat> (2,120)
S2447

>  <Name> (2,120)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (2,120)
Antibiotic C 15003P3

>  <Target> (2,120)
ADC Cytotoxin,Microtubule Associated

>  <Form> (2,120)
Free Base

>  <CAS> (2,120)
66584-72-3

>  <URL> (2,120)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/04122410062D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7462    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  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  8  1  0  0  0  0
 13 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
6893

>  <Formula> (2,121)
C21H22ClNO

>  <MolWeight> (2,121)
339.85848

>  <Cat> (2,121)
S4922

>  <Name> (2,121)
NSC 632839

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
DUB,SUMO

>  <Form> (2,121)
Free Base

>  <CAS> (2,121)
157654-67-6

>  <URL> (2,121)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4304    6.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2186    8.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    9.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0512    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4758    1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    2.0961    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
  6  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
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  2 12  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 24  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,122)
6895

>  <Formula> (2,122)
C21H19NO3S

>  <MolWeight> (2,122)
365.44546

>  <Cat> (2,122)
S6615

>  <Name> (2,122)
ATB 346

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Apoptosis related,COX,Others

>  <Form> (2,122)
Free Base

>  <CAS> (2,122)
1226895-20-0

>  <URL> (2,122)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,123)
6897

>  <Formula> (2,123)
C17H15ClN2

>  <MolWeight> (2,123)
282.7674

>  <Cat> (2,123)
S6790

>  <Name> (2,123)
Ellipticine hydrochloride

>  <Synonyms> (2,123)
NSC 71795 hydrochloride, PZE

>  <Target> (2,123)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (2,123)
Hydrochloride

>  <CAS> (2,123)
5081-48-1

>  <URL> (2,123)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/04122410062D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   14.5173    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
6905

>  <Formula> (2,124)
C24H26N2O3S

>  <MolWeight> (2,124)
422.53984

>  <Cat> (2,124)
S6836

>  <Name> (2,124)
TH-257

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
LIM kinase

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
2244678-29-1

>  <URL> (2,124)
http://www.selleckchem.com/products/th-257.html

$$$$

csChFnd80/04122410062D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6165    1.4000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  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
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 26 27  2  0  0  0  0
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 13 23  1  0  0  0  0
  1 16  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
6906

>  <Formula> (2,125)
C20H19ClN6O2

>  <MolWeight> (2,125)
410.85686

>  <Cat> (2,125)
S6837

>  <Name> (2,125)
R-10015

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
LIM kinase

>  <Form> (2,125)
Free Base

>  <CAS> (2,125)
2097938-51-5

>  <URL> (2,125)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/04122410062D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 37 39  2  0  0  0  0
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M  END
>  <Mol_ID> (2,126)
6918

>  <Formula> (2,126)
C31H28ClN7O2

>  <MolWeight> (2,126)
566.05272

>  <Cat> (2,126)
S7969

>  <Name> (2,126)
THZ2

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
CDK

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
1604810-84-5

>  <URL> (2,126)
http://www.selleckchem.com/products/thz2.html

$$$$

csChFnd80/04122410062D

 32 37  0  0  0  0  0  0  0  0999 V2000
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mTOR

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Free Base

>  <CAS> (2,127)
1927857-56-4

>  <URL> (2,127)
http://www.selleckchem.com/products/pqr620.html

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>  <Mol_ID> (2,128)
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>  <MolWeight> (2,128)
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S8875

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MKC8866

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IRE1-IN-8866

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IRE1

>  <Form> (2,128)
Free Base

>  <CAS> (2,128)
1338934-59-0

>  <URL> (2,128)
http://www.selleckchem.com/products/mkc8866.html

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csChFnd80/04122410062D

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>  <Mol_ID> (2,129)
6927

>  <Formula> (2,129)
C11H15N3O2S

>  <MolWeight> (2,129)
253.3207

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S0018

>  <Name> (2,129)
Verdiperstat

>  <Synonyms> (2,129)
AZD-3241, BHV-3241

>  <Target> (2,129)
Peroxidases

>  <Form> (2,129)
free base

>  <CAS> (2,129)
890655-80-8

>  <URL> (2,129)
http://www.selleckchem.com/products/verdiperstat.html

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csChFnd80/04122410062D

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C21H25N3O5S

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S0178

>  <Name> (2,130)
GLX351322

>  <Synonyms> (2,130)
N/A

>  <Target> (2,130)
NADPH-oxidase

>  <Form> (2,130)
free base

>  <CAS> (2,130)
835598-94-2

>  <URL> (2,130)
http://www.selleckchem.com/products/glx351322.html

$$$$

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>  <Formula> (2,131)
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>  <Cat> (2,131)
S0185

>  <Name> (2,131)
BMS-5

>  <Synonyms> (2,131)
LIMKi 3

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LIM kinase

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free base

>  <CAS> (2,131)
1338247-35-0

>  <URL> (2,131)
http://www.selleckchem.com/products/bms-5.html

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M  END
>  <Mol_ID> (2,132)
6954

>  <Formula> (2,132)
C23H25ClN4O

>  <MolWeight> (2,132)
408.9238

>  <Cat> (2,132)
S0219

>  <Name> (2,132)
ML241 hydrochloride

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
ATPase

>  <Form> (2,132)
free base

>  <CAS> (2,132)
2070015-13-1

>  <URL> (2,132)
http://www.selleckchem.com/products/ml-241-hcl.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,133)
6955

>  <Formula> (2,133)
C13H11NO5S2

>  <MolWeight> (2,133)
325.36014

>  <Cat> (2,133)
S0225

>  <Name> (2,133)
IMR-1A

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
Notch

>  <Form> (2,133)
free base

>  <CAS> (2,133)
331862-41-0

>  <URL> (2,133)
http://www.selleckchem.com/products/imr-1a.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,134)
6960

>  <Formula> (2,134)
C16H18N2O2S

>  <MolWeight> (2,134)
302.39132

>  <Cat> (2,134)
S0279

>  <Name> (2,134)
Dimethylenastron

>  <Synonyms> (2,134)
Eg5 Inhibitor III

>  <Target> (2,134)
HSP (HSP90),Kinesin

>  <Form> (2,134)
free base

>  <CAS> (2,134)
863774-58-7

>  <URL> (2,134)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,135)
6962

>  <Formula> (2,135)
C21H19N3O2S2

>  <MolWeight> (2,135)
409.52446

>  <Cat> (2,135)
S0294

>  <Name> (2,135)
HSF1A

>  <Synonyms> (2,135)
N/A

>  <Target> (2,135)
HSP (HSP90)

>  <Form> (2,135)
free base

>  <CAS> (2,135)
1196723-93-9

>  <URL> (2,135)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,136)
6972

>  <Formula> (2,136)
C17H9NO3

>  <MolWeight> (2,136)
275.25826

>  <Cat> (2,136)
S0399

>  <Name> (2,136)
SJB2-043

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
DUB

>  <Form> (2,136)
free base

>  <CAS> (2,136)
63388-44-3

>  <URL> (2,136)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/04122410062D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    4.1846    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    5.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    6.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    8.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   10.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6644    7.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  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 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 27  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,137)
6976

>  <Formula> (2,137)
C22H16ClN3O2

>  <MolWeight> (2,137)
389.83434

>  <Cat> (2,137)
S0444

>  <Name> (2,137)
Indibulin

>  <Synonyms> (2,137)
ZIO 301, D 24851, Zybulin

>  <Target> (2,137)
Apoptosis related,Microtubule Associated

>  <Form> (2,137)
free base

>  <CAS> (2,137)
204205-90-3

>  <URL> (2,137)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/04122410062D

 22 24  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
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    6.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6873    7.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    7.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    8.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    9.1211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    6.2763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   11.1347    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  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
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,138)
6979

>  <Formula> (2,138)
C14H10N4O3S

>  <MolWeight> (2,138)
314.3192

>  <Cat> (2,138)
S0458

>  <Name> (2,138)
KY1220

>  <Synonyms> (2,138)
N/A

>  <Target> (2,138)
Ras,Wnt/beta-catenin

>  <Form> (2,138)
free base

>  <CAS> (2,138)
292168-79-7

>  <URL> (2,138)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1735    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    3.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429    2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    4.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    7.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694    7.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    9.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7654    9.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2654   10.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6435    8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0905    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2615    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  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  1 14  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 20  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,139)
6983

>  <Formula> (2,139)
C21H24N2O2

>  <MolWeight> (2,139)
336.42746

>  <Cat> (2,139)
S0507

>  <Name> (2,139)
CBL0137

>  <Synonyms> (2,139)
Curaxin-137, CBL-C137, CBLC137

>  <Target> (2,139)
NF-¦ÊB,p53

>  <Form> (2,139)
free base

>  <CAS> (2,139)
1197996-80-7

>  <URL> (2,139)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   12.0751    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4506   11.9630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6549    9.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672   10.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   10.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,140)
6986

>  <Formula> (2,140)
C19H11ClN3NaO2

>  <MolWeight> (2,140)
371.75231

>  <Cat> (2,140)
S0707

>  <Name> (2,140)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (2,140)
CX-4945 sodium salt

>  <Target> (2,140)
Casein Kinase

>  <Form> (2,140)
sodium

>  <CAS> (2,140)
1309357-15-0

>  <URL> (2,140)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2554    7.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    6.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    5.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    6.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    7.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    9.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    9.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  2  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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
6992

>  <Formula> (2,141)
C17H17N3O

>  <MolWeight> (2,141)
279.33638

>  <Cat> (2,141)
S0777

>  <Name> (2,141)
Isuzinaxib (APX-115 free base)

>  <Synonyms> (2,141)
Ewha-18278 free base

>  <Target> (2,141)
CCR,Interleukins,NADPH-oxidase,TNF-alpha

>  <Form> (2,141)
free base

>  <CAS> (2,141)
1270084-92-8

>  <URL> (2,141)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/04122410062D

 41 42  0  0  0  0  0  0  0  0999 V2000
    5.3638    1.4732    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    1.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,142)
6993

>  <Formula> (2,142)
C25H34N6O8S2

>  <MolWeight> (2,142)
610.70286

>  <Cat> (2,142)
S0785

>  <Name> (2,142)
Apilimod (STA-5326) mesylate

>  <Synonyms> (2,142)
STA-5326 mesylate

>  <Target> (2,142)
Interleukins,PIKfyve

>  <Form> (2,142)
mesylate

>  <CAS> (2,142)
870087-36-8

>  <URL> (2,142)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,143)
6996

>  <Formula> (2,143)
C28H29NO6

>  <MolWeight> (2,143)
475.53296

>  <Cat> (2,143)
S0818

>  <Name> (2,143)
STAT3-IN-1

>  <Synonyms> (2,143)
N/A

>  <Target> (2,143)
STAT

>  <Form> (2,143)
free base

>  <CAS> (2,143)
2059952-75-7

>  <URL> (2,143)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,144)
6997

>  <Formula> (2,144)
C23H15F8N3OS

>  <MolWeight> (2,144)
533.4369256

>  <Cat> (2,144)
S0819

>  <Name> (2,144)
BL-918

>  <Synonyms> (2,144)
N/A

>  <Target> (2,144)
ULK

>  <Form> (2,144)
free base

>  <CAS> (2,144)
2101517-69-3

>  <URL> (2,144)
http://www.selleckchem.com/products/bl-918.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,145)
7007

>  <Formula> (2,145)
C18H21N3OS

>  <MolWeight> (2,145)
327.44384

>  <Cat> (2,145)
S2176

>  <Name> (2,145)
Tenovin-3

>  <Synonyms> (2,145)
N/A

>  <Target> (2,145)
p53,Sirtuin

>  <Form> (2,145)
free base

>  <CAS> (2,145)
1011301-27-1

>  <URL> (2,145)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/04122410062D

 12 12  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
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    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  2  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
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,146)
7012

>  <Formula> (2,146)
C10H14O

>  <MolWeight> (2,146)
150.21756

>  <Cat> (2,146)
S3205

>  <Name> (2,146)
Perillaldehyde

>  <Synonyms> (2,146)
Perilladehyde, Perillal, PAE, PA

>  <Target> (2,146)
AhR,CCR,Nrf2,ROS

>  <Form> (2,146)
free base

>  <CAS> (2,146)
18031-40-8

>  <URL> (2,146)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/04122410062D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   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  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
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,147)
7015

>  <Formula> (2,147)
C9H12O3

>  <MolWeight> (2,147)
168.18978

>  <Cat> (2,147)
S3213

>  <Name> (2,147)
Veratryl alcohol

>  <Synonyms> (2,147)
VA, Veratrole alcohol, 3,4-Dimethoxybenzyl alcohol

>  <Target> (2,147)
Others

>  <Form> (2,147)
free base

>  <CAS> (2,147)
93-03-8

>  <URL> (2,147)
http://www.selleckchem.com/products/veratryl-alcohol.html

$$$$

csChFnd80/04122410062D

 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> (2,148)
7020

>  <Formula> (2,148)
C7H7NO2

>  <MolWeight> (2,148)
137.13598

>  <Cat> (2,148)
S3220

>  <Name> (2,148)
Trigonelline

>  <Synonyms> (2,148)
Trigenolline

>  <Target> (2,148)
Akt,Anti-infection,Microtubule Associated,Phospholipase (e.g. PLA),PI3K

>  <Form> (2,148)
free base

>  <CAS> (2,148)
535-83-1

>  <URL> (2,148)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   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
    2.4249    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
    4.8497    1.4000    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
    4.8497   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6000    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
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  8  3  1  1  0  0  0
  9  4  1  6  0  0  0
 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 22  2  0  0  0  0
  8  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
 11 13  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,149)
7021

>  <Formula> (2,149)
C16H22O7

>  <MolWeight> (2,149)
326.34168

>  <Cat> (2,149)
S3222

>  <Name> (2,149)
Raspberry ketone glucoside

>  <Synonyms> (2,149)
RKG

>  <Target> (2,149)
ROS

>  <Form> (2,149)
free base

>  <CAS> (2,149)
38963-94-9

>  <URL> (2,149)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/04122410062D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4250    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    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
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  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
    3.6374    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
 11  5  1  6  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,150)
7022

>  <Formula> (2,150)
C7H14O6

>  <MolWeight> (2,150)
194.18246

>  <Cat> (2,150)
S3223

>  <Name> (2,150)
L-Quebrachitol

>  <Synonyms> (2,150)
L-QCT

>  <Target> (2,150)
NF-¦ÊB,RUNX,TGF-beta/Smad,Wnt/beta-catenin

>  <Form> (2,150)
free base

>  <CAS> (2,150)
642-38-6

>  <URL> (2,150)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/04122410062D

 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> (2,151)
7023

>  <Formula> (2,151)
C26H34O6

>  <MolWeight> (2,151)
442.54456

>  <Cat> (2,151)
S3224

>  <Name> (2,151)
Cinobufagin

>  <Synonyms> (2,151)
Cinobufagine

>  <Target> (2,151)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (2,151)
free base

>  <CAS> (2,151)
470-37-1

>  <URL> (2,151)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/04122410062D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    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
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    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
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    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
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 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
 10 15  2  0  0  0  0
  8 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> (2,152)
7025

>  <Formula> (2,152)
C17H14O4

>  <MolWeight> (2,152)
282.29066

>  <Cat> (2,152)
S3227

>  <Name> (2,152)
5,7-Dimethoxyflavone

>  <Synonyms> (2,152)
5,7-DMF

>  <Target> (2,152)
BCRP,P450 (e.g. CYP17)

>  <Form> (2,152)
free base

>  <CAS> (2,152)
21392-57-4

>  <URL> (2,152)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/04122410062D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   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
    7.2831    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  0  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  3  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2329    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0327    5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 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
 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,153)
7027

>  <Formula> (2,153)
C16H24NO5+

>  <MolWeight> (2,153)
310.36546

>  <Cat> (2,153)
S3235

>  <Name> (2,153)
Sinapine

>  <Synonyms> (2,153)
N/A

>  <Target> (2,153)
P-gp

>  <Form> (2,153)
free base

>  <CAS> (2,153)
18696-26-9

>  <URL> (2,153)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/04122410062D

 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> (2,154)
7030

>  <Formula> (2,154)
C24H32O4

>  <MolWeight> (2,154)
384.50848

>  <Cat> (2,154)
S3238

>  <Name> (2,154)
Resibufogenin

>  <Synonyms> (2,154)
Bufogenin, Recibufogenin

>  <Target> (2,154)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (2,154)
free base

>  <CAS> (2,154)
465-39-4

>  <URL> (2,154)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/04122410062D

 21 22  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
    3.6289    6.2879    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
    4.8371    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    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
    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
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    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
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,155)
7032

>  <Formula> (2,155)
C17H18O4

>  <MolWeight> (2,155)
286.32242

>  <Cat> (2,155)
S3241

>  <Name> (2,155)
Loureirin A

>  <Synonyms> (2,155)
N/A

>  <Target> (2,155)
Akt,PI3K

>  <Form> (2,155)
free base

>  <CAS> (2,155)
119425-89-7

>  <URL> (2,155)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/04122410062D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    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  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  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
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
7033

>  <Formula> (2,156)
C18H20O5

>  <MolWeight> (2,156)
316.3484

>  <Cat> (2,156)
S3242

>  <Name> (2,156)
Loureirin B

>  <Synonyms> (2,156)
LB, LrB

>  <Target> (2,156)
Calcium Channel,ERK,JNK,PAI-1,Potassium Channel

>  <Form> (2,156)
free base

>  <CAS> (2,156)
119425-90-0

>  <URL> (2,156)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/04122410062D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    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
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    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
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   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
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (2,157)
7043

>  <Formula> (2,157)
C17H14O6

>  <MolWeight> (2,157)
314.28946

>  <Cat> (2,157)
S3255

>  <Name> (2,157)
Pectolinarigenin

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
COX,Lipoxygenase

>  <Form> (2,157)
free base

>  <CAS> (2,157)
520-12-7

>  <URL> (2,157)
http://www.selleckchem.com/products/pectolinarigenin.html

$$$$

csChFnd80/04122410062D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0976    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
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    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
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 O   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
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 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
M  END
>  <Mol_ID> (2,158)
7044

>  <Formula> (2,158)
C16H12O4

>  <MolWeight> (2,158)
268.26408

>  <Cat> (2,158)
S3256

>  <Name> (2,158)
Tectochrysin

>  <Synonyms> (2,158)
Techtochrysin, NSC 80687

>  <Target> (2,158)
Apoptosis related,NF-¦ÊB

>  <Form> (2,158)
free base

>  <CAS> (2,158)
520-28-5

>  <URL> (2,158)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/04122410062D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    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    1.3927    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
    4.8455    3.4927    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
    1.2124    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1879    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  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
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  9 13  1  6  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
7048

>  <Formula> (2,159)
C21H26O6

>  <MolWeight> (2,159)
374.42754

>  <Cat> (2,159)
S3261

>  <Name> (2,159)
Myrislignan

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Anti-infection,COX,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (2,159)
free base

>  <CAS> (2,159)
171485-39-5

>  <URL> (2,159)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/04122410062D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   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
    0.0000    4.1927    0.0000 O   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
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 C   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
    8.4786    3.4976    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    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   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
    9.6911    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.4976    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
   12.1117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    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
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  2  0  0  0  0
  7 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
7049

>  <Formula> (2,160)
C16H18O9

>  <MolWeight> (2,160)
354.30872

>  <Cat> (2,160)
S3262

>  <Name> (2,160)
Scopolin

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
Sirtuin

>  <Form> (2,160)
free base

>  <CAS> (2,160)
531-44-2

>  <URL> (2,160)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/04122410062D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.2748    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    8.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   13.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    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
    1.2126   11.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   14.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   11.9003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498   12.6003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624   10.5002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2748    8.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0624    6.3001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4873    7.7002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2748    5.6001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4873    6.3001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   14.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   12.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5001    0.0000 C   0  0  2  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
    3.6374    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2126    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250   12.6003    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
    0.0000   12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
 21  1  1  1  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
 30  4  1  1  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
 23  6  1  6  0  0  0
 24  7  1  6  0  0  0
 25  8  1  1  0  0  0
  9 29  1  0  0  0  0
 32 10  1  6  0  0  0
 33 11  1  1  0  0  0
 34 12  1  6  0  0  0
 13 36  1  0  0  0  0
 13 38  1  0  0  0  0
 14 36  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  1  0  0  0
 17 19  1  1  0  0  0
 17 27  1  0  0  0  0
 19 26  1  0  0  0  0
 20 26  2  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  1  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 27 31  2  0  0  0  0
 27 36  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  1  0  0  0
M  END
>  <Mol_ID> (2,161)
7055

>  <Formula> (2,161)
C23H34O15

>  <MolWeight> (2,161)
550.50706

>  <Cat> (2,161)
S3270

>  <Name> (2,161)
Genipin 1-O-beta-D-gentiobioside

>  <Synonyms> (2,161)
GG, Genipin 1-¦Â-D-gentiobioside, Genipin 1-gentiobioside, Genipin 1-¦Â-gentiobioside, Genipin gentiobioside

>  <Target> (2,161)
Anti-infection

>  <Form> (2,161)
free base

>  <CAS> (2,161)
29307-60-6

>  <URL> (2,161)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/04122410062D

 38 45  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  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    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
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  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
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   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
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    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
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  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
 23 19  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 13 32  1  0  0  0  0
 11 33  1  0  0  0  0
  3 34  1  0  0  0  0
  1 35  1  0  0  0  0
 23 36  1  0  0  0  0
  7 37  2  0  0  0  0
 25 38  2  0  0  0  0
M  END
>  <Mol_ID> (2,162)
7058

>  <Formula> (2,162)
C30H16O8

>  <MolWeight> (2,162)
504.44324

>  <Cat> (2,162)
S3273

>  <Name> (2,162)
Hypericin

>  <Synonyms> (2,162)
Hyp, HY

>  <Target> (2,162)
Hydroxylase,MAO,P450 (e.g. CYP17),PKC,Reverse Transcriptase,Telomerase

>  <Form> (2,162)
free base

>  <CAS> (2,162)
548-04-9

>  <URL> (2,162)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/04122410062D

 43 47  0  0  0  0  0  0  0  0999 V2000
    6.9887    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1597    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694    2.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    4.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    6.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097    7.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172    8.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    8.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    6.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    9.7619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3693    2.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2283    9.6929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5340   10.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1283   10.9216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4173    9.7093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1143    8.4853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5408    8.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6283    9.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3282   10.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143    7.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    6.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3955    4.8332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1055    3.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5090    3.6211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2053    4.8406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4993    6.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4283   12.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6053    4.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2340   12.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    9.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1993    7.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2090    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100    1.1978    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  3  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  4  1  0  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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  2  0  0  0  0
  5 20  1  0  0  0  0
  7 21  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
 22 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 24 37  1  1  0  0  0
 35 38  1  6  0  0  0
 23 39  1  6  0  0  0
 25 40  1  6  0  0  0
 36 41  1  1  0  0  0
 32  1  1  1  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,163)
7059

>  <Formula> (2,163)
C27H30O16

>  <MolWeight> (2,163)
610.5175

>  <Cat> (2,163)
S3274

>  <Name> (2,163)
Glucosyl-vitexin

>  <Synonyms> (2,163)
Glucosylvitexin

>  <Target> (2,163)
Peroxidases

>  <Form> (2,163)
free base

>  <CAS> (2,163)
76135-82-5

>  <URL> (2,163)
http://www.selleckchem.com/products/glucosyl-vitexin.html

$$$$

csChFnd80/04122410062D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.3668    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5793    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1232    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0353    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5793    5.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    4.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    4.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    4.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
 11 15  1  1  0  0  0
 12 16  1  1  0  0  0
  2 17  1  6  0  0  0
  9 18  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,164)
7064

>  <Formula> (2,164)
C15H18O2

>  <MolWeight> (2,164)
230.30222

>  <Cat> (2,164)
S3280

>  <Name> (2,164)
Linderene

>  <Synonyms> (2,164)
Lindenenol

>  <Target> (2,164)
Bacterial

>  <Form> (2,164)
free base

>  <CAS> (2,164)
26146-27-0

>  <URL> (2,164)
http://www.selleckchem.com/products/linderene.html

$$$$

csChFnd80/04122410062D

 19 21  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 O   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  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3895    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5747    2.7523    0.0000 H   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
  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  9  1  0  0  0  0
  1 14  2  0  0  0  0
 12 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
 12 19  1  1  0  0  0
M  END
>  <Mol_ID> (2,165)
7067

>  <Formula> (2,165)
C14H14O4

>  <MolWeight> (2,165)
246.25856

>  <Cat> (2,165)
S3283

>  <Name> (2,165)
Marmesin

>  <Synonyms> (2,165)
S-(+)-Marmesin, (+)-Marmesin, (S)-Marmesin

>  <Target> (2,165)
COX,Lipoxygenase

>  <Form> (2,165)
free base

>  <CAS> (2,165)
13849-08-6

>  <URL> (2,165)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/04122410062D

 14 15  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
    2.1338    5.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    4.4368    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  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
M  END
>  <Mol_ID> (2,166)
7072

>  <Formula> (2,166)
C11H12O3

>  <MolWeight> (2,166)
192.21118

>  <Cat> (2,166)
S3291

>  <Name> (2,166)
Myristicin

>  <Synonyms> (2,166)
Myristicine

>  <Target> (2,166)
MAO,P450 (e.g. CYP17)

>  <Form> (2,166)
free base

>  <CAS> (2,166)
607-91-0

>  <URL> (2,166)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/04122410062D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 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 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,167)
7077

>  <Formula> (2,167)
C16H12O6

>  <MolWeight> (2,167)
300.26288

>  <Cat> (2,167)
S3296

>  <Name> (2,167)
Hispidulin

>  <Synonyms> (2,167)
Dinatin

>  <Target> (2,167)
Akt,AMPK,Apoptosis related,Mitochondrial Metabolism,PI3K,Pim

>  <Form> (2,167)
free base

>  <CAS> (2,167)
1447-88-7

>  <URL> (2,167)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/04122410062D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4323    3.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8242    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    1.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    3.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6343    4.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    5.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2155    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422    4.5210    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
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
7079

>  <Formula> (2,168)
C12H16N2O

>  <MolWeight> (2,168)
204.26824

>  <Cat> (2,168)
S3298

>  <Name> (2,168)
Caulophylline (N-Methylcytisine)

>  <Synonyms> (2,168)
Caulophyllin, NMC

>  <Target> (2,168)
AChR,I¦ÊB/IKK,NF-¦ÊB,Peroxidases

>  <Form> (2,168)
free base

>  <CAS> (2,168)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (2,168)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/04122410062D

 24 27  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  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  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
    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
    4.8455    1.3976    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
  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  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 18 19  1  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
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,169)
7080

>  <Formula> (2,169)
C19H18NO4+

>  <MolWeight> (2,169)
324.35052

>  <Cat> (2,169)
S3299

>  <Name> (2,169)
Demethyleneberberine

>  <Synonyms> (2,169)
DMB

>  <Target> (2,169)
AMPK,Interleukins,NF-¦ÊB,Peroxidases,TNF-alpha

>  <Form> (2,169)
free base

>  <CAS> (2,169)
25459-91-0

>  <URL> (2,169)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/04122410062D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    4.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2396    3.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    2.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8609    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8854    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3821    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    5.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    5.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458    5.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    7.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    3.8438    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
  1  8  1  0  0  0  0
  3  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
 11 13  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
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  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
 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
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,170)
7082

>  <Formula> (2,170)
C25H24O12

>  <MolWeight> (2,170)
516.45086

>  <Cat> (2,170)
S3301

>  <Name> (2,170)
Cynarin

>  <Synonyms> (2,170)
Cynarine

>  <Target> (2,170)
CD markers,Glutathione,Nrf2,ROS

>  <Form> (2,170)
free base

>  <CAS> (2,170)
30964-13-7

>  <URL> (2,170)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/04122410062D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.7079    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3049    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
    8.4913    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  2  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
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    3.6373    2.8000    0.0000 O   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  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
 17 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
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
7083

>  <Formula> (2,171)
C21H22O6

>  <MolWeight> (2,171)
370.39578

>  <Cat> (2,171)
S3302

>  <Name> (2,171)
¦Â,¦Â-dimethyl-acryl-alkannin

>  <Synonyms> (2,171)
AN-I, ¦Â,¦Â-Dimethylacrylalkannin

>  <Target> (2,171)
Others

>  <Form> (2,171)
free base

>  <CAS> (2,171)
34539-65-6

>  <URL> (2,171)
http://www.selleckchem.com/products/b-b-dimethyl-acryl-alkannin.html

$$$$

csChFnd80/04122410062D

 24 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9539   12.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   10.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.7157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.1083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    1.2790    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
  9  1  1  0  0  0  0
  2 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  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
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 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 17  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
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,172)
7085

>  <Formula> (2,172)
C19H17NO4

>  <MolWeight> (2,172)
323.34258

>  <Cat> (2,172)
S3304

>  <Name> (2,172)
Stylopine

>  <Synonyms> (2,172)
(R,S)-Stylopine, Tetrahydrocoptisine

>  <Target> (2,172)
COX,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (2,172)
free base

>  <CAS> (2,172)
4312-32-7

>  <URL> (2,172)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/04122410062D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.1422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    5.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 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 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  1  1  0  0  0
  2 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 28 31  1  0  0  0  0
  3 32  1  0  0  0  0
 11 33  1  6  0  0  0
 10 34  1  6  0  0  0
  4 35  1  6  0  0  0
  3 36  1  6  0  0  0
 36 37  2  0  0  0  0
 28 39  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,173)
7086

>  <Formula> (2,173)
C30H46O6

>  <MolWeight> (2,173)
502.68264

>  <Cat> (2,173)
S3305

>  <Name> (2,173)
Medicagenic acid

>  <Synonyms> (2,173)
Castanogenin

>  <Target> (2,173)
Others

>  <Form> (2,173)
free base

>  <CAS> (2,173)
599-07-5

>  <URL> (2,173)
http://www.selleckchem.com/products/medicagenic-acid.html

$$$$

csChFnd80/04122410062D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 10  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 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  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 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 28  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 31  1  0  0  0  0
 24 27  1  0  0  0  0
 13 21  1  0  0  0  0
  7 13  1  0  0  0  0
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  1 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,174)
7097

>  <Formula> (2,174)
C27H33ClN2O4

>  <MolWeight> (2,174)
485.01492

>  <Cat> (2,174)
S6760

>  <Name> (2,174)
LM22B-10

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Akt,ERK,Trk receptor

>  <Form> (2,174)
free base

>  <CAS> (2,174)
342777-54-2

>  <URL> (2,174)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/04122410062D

 33 38  0  0  0  0  0  0  0  0999 V2000
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   10.4574    1.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,175)
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>  <MolWeight> (2,175)
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>  <Name> (2,175)
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>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Akt

>  <Form> (2,175)
free base

>  <CAS> (2,175)
1313881-70-7

>  <URL> (2,175)
http://www.selleckchem.com/products/miransertib.html

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7104

>  <Formula> (2,176)
C20H20N2O

>  <MolWeight> (2,176)
304.3856

>  <Cat> (2,176)
S6845

>  <Name> (2,176)
GRL0617

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
DUB,SARS-CoV

>  <Form> (2,176)
free base

>  <CAS> (2,176)
1093070-16-6

>  <URL> (2,176)
http://www.selleckchem.com/products/grl0617.html

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csChFnd80/04122410062D

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7106

>  <Formula> (2,177)
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>  <MolWeight> (2,177)
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>  <Cat> (2,177)
S6850

>  <Name> (2,177)
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>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
cAMP,COX,GPR,Interleukins,NOS,PGES,TNF-alpha

>  <Form> (2,177)
free base

>  <CAS> (2,177)
1401728-56-0

>  <URL> (2,177)
http://www.selleckchem.com/products/ne-52-qq57.html

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>  <Formula> (2,178)
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>  <MolWeight> (2,178)
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>  <Cat> (2,178)
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>  <Name> (2,178)
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>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
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>  <Form> (2,178)
free base

>  <CAS> (2,178)
1617495-03-0

>  <URL> (2,178)
http://www.selleckchem.com/products/ra-190.html

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   23.0459    2.5326    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   16.8731    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.0813    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9615    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7369    4.0299    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.7222   27.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.5951    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  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
7110

>  <Formula> (2,179)
C5H7N6NaO5S

>  <MolWeight> (2,179)
286.20105

>  <Cat> (2,179)
S6854

>  <Name> (2,179)
Triazavirin

>  <Synonyms> (2,179)
TZV, Riamilovir

>  <Target> (2,179)
DNA/RNA Synthesis,Influenza Virus,Nucleoside Analog/Antimetabolite

>  <Form> (2,179)
free base

>  <CAS> (2,179)
928659-17-0

>  <URL> (2,179)
http://www.selleckchem.com/products/triazavirin.html

$$$$

csChFnd80/04122410062D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   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
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    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
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    0.0798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    0.0798    0.0000 N   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
    9.2229    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6879    3.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 O   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    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279    2.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0021    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4362    4.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4962    5.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    5.3037    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  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
 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 15  1  0  0  0  0
 10 15  2  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  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 21  2  0  0  0  0
 18 23  1  0  0  0  0
 24 25  1  0  0  0  0
 19 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
  6 26  1  0  0  0  0
 28 29  1  0  0  0  0
  5 28  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,180)
7118

>  <Formula> (2,180)
C26H29N5O4S

>  <MolWeight> (2,180)
507.60456

>  <Cat> (2,180)
S6880

>  <Name> (2,180)
SRT-1460

>  <Synonyms> (2,180)
N/A

>  <Target> (2,180)
Sirtuin

>  <Form> (2,180)
free base

>  <CAS> (2,180)
925432-73-1

>  <URL> (2,180)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/04122410062D

 10 11  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 N   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
    4.1875    3.8595    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,181)
7120

>  <Formula> (2,181)
C6H6N4

>  <MolWeight> (2,181)
134.13864

>  <Cat> (2,181)
S6886

>  <Name> (2,181)
1-Aminobenzotriazole

>  <Synonyms> (2,181)
ABT, 3-Aminobenzotriazole, 1-Benzotriazolylamine, NSC 114498, NSC 656987

>  <Target> (2,181)
Histone Acetyltransferase,P450 (e.g. CYP17),Transferase

>  <Form> (2,181)
free base

>  <CAS> (2,181)
1614-12-6

>  <URL> (2,181)
http://www.selleckchem.com/products/1-aminobenzotriazole.html

$$$$

csChFnd80/04122410062D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,182)
7123

>  <Formula> (2,182)
C5H6O4

>  <MolWeight> (2,182)
130.09874

>  <Cat> (2,182)
S6889

>  <Name> (2,182)
Monomethyl Fumarate

>  <Synonyms> (2,182)
MMF, Monomethylfumarate, Fumaric acid monomethyl ester, Methyl hydrogen fumarate

>  <Target> (2,182)
Apoptosis related,Autophagy,GPR

>  <Form> (2,182)
free base

>  <CAS> (2,182)
2756-87-8

>  <URL> (2,182)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/04122410062D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.7782    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7782    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    3.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    0.0388    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    4.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758    6.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    6.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.5921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    2.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4609    1.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8858    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3733    1.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  7 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  7  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,183)
7134

>  <Formula> (2,183)
C15H15FN6O2S2

>  <MolWeight> (2,183)
394.4470032

>  <Cat> (2,183)
S7773

>  <Name> (2,183)
CDKI-73

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
CDK

>  <Form> (2,183)
free base

>  <CAS> (2,183)
1421693-22-2

>  <URL> (2,183)
http://www.selleckchem.com/products/cdki-73.html

$$$$

csChFnd80/04122410062D

 29 30  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.0385    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.1385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    6.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
A   29
Rotation(+)
M  END
>  <Mol_ID> (2,184)
7142

>  <Formula> (2,184)
C19H18F2N4O2RS

>  <MolWeight> (2,184)
404.4336264

>  <Cat> (2,184)
S8730

>  <Name> (2,184)
BAY 1251152

>  <Synonyms> (2,184)
(+)-BAY-1251152

>  <Target> (2,184)
CDK

>  <Form> (2,184)
free base

>  <CAS> (2,184)
1610358-56-9

>  <URL> (2,184)
http://www.selleckchem.com/products/bay1251152.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,185)
7152

>  <Formula> (2,185)
C18H12ClF2N5O3S

>  <MolWeight> (2,185)
451.8343864

>  <Cat> (2,185)
S8929

>  <Name> (2,185)
GCN2iB

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
Serine/threonin kinase

>  <Form> (2,185)
free base

>  <CAS> (2,185)
2183470-12-2

>  <URL> (2,185)
http://www.selleckchem.com/products/gcn2ib.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,186)
7156

>  <Formula> (2,186)
C23H26N6O2S

>  <MolWeight> (2,186)
450.55654

>  <Cat> (2,186)
S8974

>  <Name> (2,186)
GSK2795039

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
Apoptosis related,NADPH-oxidase,ROS

>  <Form> (2,186)
free base

>  <CAS> (2,186)
1415925-18-6

>  <URL> (2,186)
http://www.selleckchem.com/products/gsk2795039.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,187)
7160

>  <Formula> (2,187)
C38H47O7PS

>  <MolWeight> (2,187)
678.814341

>  <Cat> (2,187)
S8978

>  <Name> (2,187)
Mitoquinone (MitoQ10) mesylate

>  <Synonyms> (2,187)
MitoQ, Mitoubiquinone

>  <Target> (2,187)
ROS

>  <Form> (2,187)
mesylate

>  <CAS> (2,187)
845959-50-4

>  <URL> (2,187)
http://www.selleckchem.com/products/mitoquinone-mesylate.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,188)
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>  <Formula> (2,188)
C19H23FN2O3S

>  <MolWeight> (2,188)
378.4609232

>  <Cat> (2,188)
S8992

>  <Name> (2,188)
RBN012759

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
PARP

>  <Form> (2,188)
free base

>  <CAS> (2,188)
2360851-29-0

>  <URL> (2,188)
http://www.selleckchem.com/products/rbn012759.html

$$$$

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>  <Mol_ID> (2,189)
7165

>  <Formula> (2,189)
C22H13FN2O5

>  <MolWeight> (2,189)
404.3474232

>  <Cat> (2,189)
S9602

>  <Name> (2,189)
Elraglusib

>  <Synonyms> (2,189)
9-ing-41

>  <Target> (2,189)
Apoptosis related,GSK-3

>  <Form> (2,189)
free base

>  <CAS> (2,189)
1034895-42-5

>  <URL> (2,189)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/04122410062D

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  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 14 16  1  0  0  0  0
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 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
7166

>  <Formula> (2,190)
C13H16F3N5O

>  <MolWeight> (2,190)
315.2942496

>  <Cat> (2,190)
S9604

>  <Name> (2,190)
IM156

>  <Synonyms> (2,190)
HL156A

>  <Target> (2,190)
AMPK,Apoptosis related,OXPHOS

>  <Form> (2,190)
free base

>  <CAS> (2,190)
1422365-93-2

>  <URL> (2,190)
http://www.selleckchem.com/products/im156.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,191)
7167

>  <Formula> (2,191)
C13H14Cl3N7O4

>  <MolWeight> (2,191)
438.65376

>  <Cat> (2,191)
S9605

>  <Name> (2,191)
Apcin

>  <Synonyms> (2,191)
N/A

>  <Target> (2,191)
APC,CDK,E3 Ligase 

>  <Form> (2,191)
free base

>  <CAS> (2,191)
300815-04-7

>  <URL> (2,191)
http://www.selleckchem.com/products/apcin.html

$$$$

csChFnd80/04122410062D

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>  <Mol_ID> (2,192)
7169

>  <Formula> (2,192)
C18H32O3

>  <MolWeight> (2,192)
296.44488

>  <Cat> (2,192)
S9611

>  <Name> (2,192)
ABTL-0812

>  <Synonyms> (2,192)
¦Á-Hydroxylinoleic acid

>  <Target> (2,192)
Akt,Autophagy,mTOR,ROS

>  <Form> (2,192)
free base

>  <CAS> (2,192)
57818-44-7

>  <URL> (2,192)
http://www.selleckchem.com/products/abtl-0812.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,193)
7172

>  <Formula> (2,193)
C25H29F2N9O3

>  <MolWeight> (2,193)
541.5530664

>  <Cat> (2,193)
S9639

>  <Name> (2,193)
VX-803 (M4344)

>  <Synonyms> (2,193)
ATR inhibitor 2

>  <Target> (2,193)
ATM/ATR,Chk

>  <Form> (2,193)
free base

>  <CAS> (2,193)
1613191-99-3

>  <URL> (2,193)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,194)
7175

>  <Formula> (2,194)
C25H27F2N4O8P

>  <MolWeight> (2,194)
580.4744474

>  <Cat> (2,194)
S9649

>  <Name> (2,194)
Acelarin (NUC-1031)

>  <Synonyms> (2,194)
CPF-31, MTL-007, GTPL7389

>  <Target> (2,194)
DNA/RNA Synthesis

>  <Form> (2,194)
free base

>  <CAS> (2,194)
840506-29-8

>  <URL> (2,194)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

csChFnd80/04122410062D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,195)
7181

>  <Formula> (2,195)
C24H16Cl2O7

>  <MolWeight> (2,195)
487.28564

>  <Cat> (2,195)
S9687

>  <Name> (2,195)
H2DCFDA

>  <Synonyms> (2,195)
DCFH-DA, 2',7'-Dichlorodihydrofluorescein diacetate

>  <Target> (2,195)
ROS

>  <Form> (2,195)
free base

>  <CAS> (2,195)
4091-99-0

>  <URL> (2,195)
http://www.selleckchem.com/products/h2dcfda.html

$$$$
Pasireotide
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,196)
9631

>  <Formula> (2,196)
C58H66N10O9

>  <MolWeight> (2,196)
1047.20624

>  <Cat> (2,196)
P1127

>  <Name> (2,196)
Pasireotide

>  <Synonyms> (2,196)
SOM230

>  <Target> (2,196)
SSTR

>  <Form> (2,196)
Free base

>  <CAS> (2,196)
396091-73-9

>  <URL> (2,196)
https://www.selleckchem.com/products/pasireotide.html

$$$$
7213
csChFnd80/04122410062D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,197)
9648

>  <Formula> (2,197)
C7H6O3

>  <MolWeight> (2,197)
138.12074

>  <Cat> (2,197)
E2903

>  <Name> (2,197)
2,4-dihydroxybenzaldehyde

>  <Target> (2,197)
Others

>  <Form> (2,197)
Aldehyde

>  <CAS> (2,197)
95-01-2

>  <URL> (2,197)
https://www.selleckchem.com/products/2,4-dihydroxybenzaldehyde.html

$$$$
Sodium pyruvate
csChFnd80/04122410062D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (2,198)
9649

>  <Formula> (2,198)
C3H4NaO3

>  <MolWeight> (2,198)
111.05183

>  <Cat> (2,198)
E2902

>  <Name> (2,198)
Sodium Pyruvate

>  <Synonyms> (2,198)
Sodium 2-oxopropanoate

>  <Target> (2,198)
Others

>  <Form> (2,198)
Sodium

>  <CAS> (2,198)
113-24-6

>  <URL> (2,198)
https://www.selleckchem.com/products/sodium-pyruvate.html

$$$$
5351619
csChFnd80/04122410062D

 30 30  0  0  1  0  0  0  0  0999 V2000
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  1 15  2  0  0  0  0
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  4  7  1  0  0  0  0
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  4 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 10 22  1  0  0  0  0
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 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,199)
9677

>  <Formula> (2,199)
C9H15N3O2S

>  <MolWeight> (2,199)
229.2993

>  <Cat> (2,199)
E2759

>  <Name> (2,199)
L-(+)-Ergothioneine

>  <Synonyms> (2,199)
Ergothioneine

>  <Target> (2,199)
Others

>  <Form> (2,199)
Free base

>  <CAS> (2,199)
497-30-3

>  <URL> (2,199)
https://www.selleckchem.com/products/l--ergothioneine.html

$$$$
3-[[(3E)-3-[(4-Chlorophenyl)phenylmethylene]-2,3-dihydro-2-oxo-1H-indol-1-yl]...
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3956    3.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6376    5.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5111    7.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1374    6.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,200)
9682

>  <Formula> (2,200)
C29H20ClNO3

>  <MolWeight> (2,200)
465.927

>  <Cat> (2,200)
E2371

>  <Name> (2,200)
YLF-466D

>  <Target> (2,200)
AMPK

>  <Form> (2,200)
free base

>  <CAS> (2,200)
1273323-67-3

>  <URL> (2,200)
https://www.selleckchem.com/products/ylf-466d.html

$$$$
0Chemicalbook2387524-59-4.MOL
csChFnd80/04122410062D

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M  END
>  <Mol_ID> (2,201)
9686

>  <Formula> (2,201)
C16H11FN2O2S

>  <MolWeight> (2,201)
314.3341432

>  <Cat> (2,201)
E1351

>  <Name> (2,201)
NF-¦Ê¦¢ activator 1

>  <Synonyms> (2,201)
Compound 32

>  <Target> (2,201)
NF-¦Ê¦¢

>  <Form> (2,201)
free base

>  <CAS> (2,201)
2387524-59-4

>  <URL> (2,201)
https://www.selleckchem.com/products/nf-kb-activator-1.html

$$$$
N-[trans-4-(2-Methoxyethoxy)cyclohexyl]-6-(5-thiazolyl)-1H-pyrrolo[2,3-b]pyri...
csChFnd80/04122410062D

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 28  4  1  1  0  0  0
M  END
>  <Mol_ID> (2,202)
9706

>  <Formula> (2,202)
C20H24N4O3S

>  <MolWeight> (2,202)
400.49456

>  <Cat> (2,202)
E1276

>  <Name> (2,202)
MK-0159

>  <Synonyms> (2,202)
Compound 37

>  <Target> (2,202)
CD markers

>  <Form> (2,202)
free base

>  <CAS> (2,202)
2641484-61-7

>  <URL> (2,202)
https://www.selleckchem.com/products/mk-0159.html

$$$$
4-[2-(Difluoromethyl)-1H-benzimidazol-1-yl]-N-[1,1-dimethyl-2-[2-(1-methyl-4-...
csChFnd80/04122410062D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,203)
9738

>  <Formula> (2,203)
C31H38F2N8O

>  <MolWeight> (2,203)
576.6832264

>  <Cat> (2,203)
S3575

>  <Name> (2,203)
Zandelisib

>  <Synonyms> (2,203)
ME-401; PWT-143

>  <Target> (2,203)
PI3K

>  <Form> (2,203)
Free base

>  <CAS> (2,203)
1401436-95-0

>  <URL> (2,203)
https://www.selleckchem.com/products/zandelisib.html

$$$$
Nitrosoglutathione
csChFnd80/04122410062D

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  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,204)
9761

>  <Formula> (2,204)
C10H16N4O7S

>  <MolWeight> (2,204)
336.32164

>  <Cat> (2,204)
E4443

>  <Name> (2,204)
S-Nitrosoglutathione

>  <Synonyms> (2,204)
GSNO , RVC-588 , S-Nitroso-L-glutathione , Nitrosoglutathione 

>  <Target> (2,204)
Others

>  <Form> (2,204)
Salt

>  <CAS> (2,204)
57564-91-7

>  <URL> (2,204)
https://www.selleckchem.com/products/s-nitrosoglutathione.html

$$$$
9-Octadecenoic acid, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1)
csChFnd80/04122410062D

 32 31  0  0  0  0  0  0  0  0999 V2000
    6.8342    4.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5017    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680    2.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8354    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5029    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8365    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5039    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8377    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1714    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5050    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8387    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1725    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5062    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8399    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1735    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5074    4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8410    4.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316    3.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927    5.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    4.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0937    4.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3396    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    3.5841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8331    2.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4205    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  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  2  3  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
 21 28  2  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  CFW  11 B_NG_STER 3
M  END
>  <Mol_ID> (2,205)
9799

>  <Formula> (2,205)
C22H37NNaO7S

>  <MolWeight> (2,205)
482.58645

>  <Cat> (2,205)
E2988

>  <Name> (2,205)
Sulfosuccinimidyl oleate sodium

>  <Target> (2,205)
Mitophagy

>  <Form> (2,205)
Sodium 

>  <CAS> (2,205)
1212012-37-7

>  <URL> (2,205)
https://www.selleckchem.com/products/sulfosuccinimidyl-oleate-sodium.html

$$$$
Recilisib
csChFnd80/04122410062D

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    4.6201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,206)
9822

>  <Formula> (2,206)
C16H13ClO4S

>  <MolWeight> (2,206)
336.79002

>  <Cat> (2,206)
E2947

>  <Name> (2,206)
Recilisib

>  <Synonyms> (2,206)
ON 01210, EX-RAD

>  <Target> (2,206)
AKT

>  <Form> (2,206)
Salt

>  <CAS> (2,206)
334969-03-8

>  <URL> (2,206)
https://www.selleckchem.com/products/recilisib.html

$$$$
5,6,7,8-Tetrahydro-2-(4-methylphenyl)imidazo[2,1-b]benzothiazole
csChFnd80/04122410062D

 19 22  0  0  0  0  0  0  0  0999 V2000
   13.0577    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    2.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    4.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    4.0596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    2.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5177    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10 14  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 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> (2,207)
9825

>  <Formula> (2,207)
C16H16N2S

>  <MolWeight> (2,207)
268.37664

>  <Cat> (2,207)
E2943

>  <Name> (2,207)
Pifithrin-¦Â

>  <Synonyms> (2,207)
PFT ¦Â hydrobromide; Cyclic Pifithrin-¦Á hydrobromide

>  <Target> (2,207)
p53

>  <Form> (2,207)
hydrobromide salt

>  <CAS> (2,207)
60477-34-1

>  <URL> (2,207)
https://www.selleckchem.com/products/pifithrin-beta.html

$$$$
5,6-Dichloro-1-(Î²-D-ribofuranosyl)benzimidazole
csChFnd80/04122410062D

 20 22  0  0  1  0  0  0  0  0999 V2000
    1.6752    6.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    2.7377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    5.4052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    5.7253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4589    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    7.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    6.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2289    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    7.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    5.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    4.6949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9690    3.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016    5.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5621    2.5369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5316    3.6814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  6 15  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
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16  7  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18  1  1  1  0  0  0
 18 20  1  0  0  0  0
 19  3  1  6  0  0  0
 19 20  1  0  0  0  0
 20  5  1  1  0  0  0
M  END
>  <Mol_ID> (2,208)
9833

>  <Formula> (2,208)
C12H12Cl2N2O4

>  <MolWeight> (2,208)
319.14068

>  <Cat> (2,208)
E2914

>  <Name> (2,208)
5,6-Dichlorobenzimidazole 1-beta-D-ribofuranoside

>  <Synonyms> (2,208)
DRB

>  <Target> (2,208)
Casein Kinase

>  <Form> (2,208)
Free base

>  <CAS> (2,208)
53-85-0

>  <URL> (2,208)
https://www.selleckchem.com/products/5-6-dichlorobenzimidazole-1-beta-d-ribofuranoside.html

$$$$
1,3-Bis(2,3-dihydroxybenzamido)benzene
csChFnd80/04122410062D

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.3347    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 O   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
    0.0000    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6716    3.0800    0.0000 O   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
    2.6674    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3379    0.7700    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 11  1  0  0  0  0
  2 17  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
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 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 15  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 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
M  END
>  <Mol_ID> (2,209)
9845

>  <Formula> (2,209)
C20H16N2O6

>  <MolWeight> (2,209)
380.35084

>  <Cat> (2,209)
E1739

>  <Name> (2,209)
MST-312

>  <Synonyms> (2,209)
Telomerase Inhibitor IX

>  <Target> (2,209)
Telomerase

>  <Form> (2,209)
Free base

>  <CAS> (2,209)
368449-04-1

>  <URL> (2,209)
https://www.selleckchem.com/products/mst-312.html

$$$$
5-Chloro-2-[[(4-fluorophenyl)methyl]sulfonyl]-N-(5-methyl-1,3,4-thiadiazol-2-...
csChFnd80/04122410062D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.6685    3.0801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6396    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3381    4.9318    0.0000 N   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  2  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6 23  1  0  0  0  0
  8 16  1  0  0  0  0
  9 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,210)
9846

>  <Formula> (2,210)
C15H11ClFN5O3S2

>  <MolWeight> (2,210)
427.8609432

>  <Cat> (2,210)
E1735

>  <Name> (2,210)
PK11007

>  <Target> (2,210)
p53

>  <Form> (2,210)
Free base

>  <CAS> (2,210)
874146-69-7

>  <URL> (2,210)
https://www.selleckchem.com/products/pk11007.html

$$$$
3-[[[(4-Chlorophenyl)methyl][(5-nitro-2-thienyl)methyl]amino]methyl]-N-pentyl...
csChFnd80/04122410062D

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.8145    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7403    9.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1471    9.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5794   11.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3930    9.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7999    9.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0458   10.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4528    9.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6986   10.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   10.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   11.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1245    8.0020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0298    9.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0298    6.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4945    7.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9730    8.1630    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    9.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9865   10.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2745    1.3336    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 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
9853

>  <Formula> (2,211)
C23H31ClN4O3S

>  <MolWeight> (2,211)
479.03524

>  <Cat> (2,211)
E1716

>  <Name> (2,211)
SR9011

>  <Target> (2,211)
Others

>  <Form> (2,211)
Free base

>  <CAS> (2,211)
1379686-29-9

>  <URL> (2,211)
https://www.selleckchem.com/products/sr9011.html

$$$$

csChFnd80/04122410062D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.5818    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9818    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7694    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7818    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5450    8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7100    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  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  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (2,212)
9854

>  <Formula> (2,212)
C19H16ClN5OS

>  <MolWeight> (2,212)
397.88124

>  <Cat> (2,212)
E1714

>  <Name> (2,212)
B022

>  <Target> (2,212)
NF-¦ÊB

>  <Form> (2,212)
Free base

>  <CAS> (2,212)
1202764-53-1

>  <URL> (2,212)
https://www.selleckchem.com/products/b022.html

$$$$
>  <Mol_ID> (2,213)
9859

>  <Cat> (2,213)
E1689

>  <Name> (2,213)
NADPH tetrasodium salt

>  <Target> (2,213)
Others

>  <Form> (2,213)
Tetrasodium salt

>  <CAS> (2,213)
2646-71-1

>  <URL> (2,213)
https://www.selleckchem.com/products/nadph-tetrasodium-salt.html

$$$$
(3R,3aS,9R,9aS,9bS)-3-[(Dimethylamino)methyl]-3a,4,5,7,8,9,9a,9b-octahydro-9-...
csChFnd80/04122410062D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.8100    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    5.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    3.3420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    5.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    3.8600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3812    3.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9488    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6884    5.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    5.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3557    3.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6965    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    4.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    0.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    5.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0286    5.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  6  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  1  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14  1  1  6  0  0  0
 14  2  1  0  0  0  0
 14 20  1  0  0  0  0
 15  3  1  1  0  0  0
 15 17  1  0  0  0  0
 16 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
9873

>  <Formula> (2,214)
C17H27NO3

>  <MolWeight> (2,214)
293.40118

>  <Cat> (2,214)
E1603

>  <Name> (2,214)
ACT001(DMAMCL)

>  <Synonyms> (2,214)
DMAMCL, dimethylaminomicheliolide

>  <Target> (2,214)
PAI-1

>  <Form> (2,214)
Free base

>  <CAS> (2,214)
1403357-81-2

>  <URL> (2,214)
https://www.selleckchem.com/products/act001-dmamcl.html

$$$$
Ethanone, 1-[7-[[2-[[4-(4-ethyl-1-piperazinyl)phenyl]amino]-4-pyridinyl]amino...
csChFnd80/04122410062D

 34 38  0  0  0  0  0  0  0  0999 V2000
    5.1457    4.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1502    8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8131    7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1467    6.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479    4.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8142    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816    4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479    7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4816    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    7.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8154    8.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490    6.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1490    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4827    7.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4827    8.7357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
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 10 13  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
9878

>  <Formula> (2,215)
C27H32N6O

>  <MolWeight> (2,215)
456.58258

>  <Cat> (2,215)
E1579

>  <Name> (2,215)
UCL-TRO-1938

>  <Target> (2,215)
PI3K

>  <Form> (2,215)
Free base

>  <CAS> (2,215)
2919575-27-0

>  <URL> (2,215)
https://www.selleckchem.com/products/ucl-tro-1938.html

$$$$
N-[2-Chloro-5-[(dimethylamino)sulfonyl]phenyl]-2-propenamide
csChFnd80/04122410062D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    4.0012    0.0000 C   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
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    3.0801    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.3337    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  2  0  0  0  0
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M  END
>  <Mol_ID> (2,216)
9880

>  <Formula> (2,216)
C11H13ClN2O3S

>  <MolWeight> (2,216)
288.75052

>  <Cat> (2,216)
E1575

>  <Name> (2,216)
EN450

>  <Target> (2,216)
NF-¦ÊB

>  <Form> (2,216)
Free base

>  <CAS> (2,216)
793719-01-4

>  <URL> (2,216)
https://www.selleckchem.com/products/en450.html

$$$$
Methyl 2-[[(5-bromo-4-fluoro-2-methylphenyl)amino]sulfonyl]-5-[[(3,5-dichloro...
csChFnd80/04122410062D

 35 37  0  0  0  0  0  0  0  0999 V2000
    6.1601    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9302    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3203    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    8.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5503    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603   10.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 19  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 13 25  1  0  0  0  0
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 17 34  1  0  0  0  0
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 20 22  2  0  0  0  0
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 30 31  2  0  0  0  0
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 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
9931

>  <Formula> (2,217)
C21H16BrCl2FN2O6S2

>  <MolWeight> (2,217)
626.2999432

>  <Cat> (2,217)
E1267

>  <Name> (2,217)
MDL-800

>  <Target> (2,217)
Sirtuin

>  <Form> (2,217)
free base

>  <CAS> (2,217)
2275619-53-7

>  <URL> (2,217)
https://www.selleckchem.com/products/mdl-800.html

$$$$
