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>  <Mol_ID> (1)
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Bcl-2 

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Free Base

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852808-04-9

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

$$$$
ABT-888(Veliparib).cdx
csChFnd80/04272014552D

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ABT-888 (Veliparib)

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N/A 

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PARP 

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Free Base

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912444-00-9

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http://www.selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (3)
3

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C19H25BN4O4

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384.2372

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S1013

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Bortezomib (Velcade)

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MG-341, PS-341

>  <Target> (3)
Proteasome

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Free Base

>  <CAS> (3)
179324-69-7

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

$$$$
untitled.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (4)
4

>  <Formula> (4)
C53H84NO14P

>  <MolWeight> (4)
990.206121

>  <Cat> (4)
S1022

>  <Name> (4)
Deforolimus (MK-8669) 

>  <Synonyms> (4)
AP23573, MK-8669

>  <Target> (4)
mTOR

>  <Form> (4)
Free Base

>  <CAS> (4)
572924-54-0

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

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untitled.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C21H23N3O2

>  <MolWeight> (5)
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>  <Cat> (5)
S1030

>  <Name> (5)
Panobinostat (LBH589)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
HDAC 

>  <Form> (5)
Free Base

>  <CAS> (5)
404950-80-7

>  <URL> (5)
http://www.selleckchem.com/products/LBH-589.html

$$$$
AR-42.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (6)
6

>  <Formula> (6)
C18H20N2O3

>  <MolWeight> (6)
312.363

>  <Cat> (6)
S2244

>  <Name> (6)
AR-42 (HDAC-42)

>  <Synonyms> (6)
OSU-HDAC42

>  <Target> (6)
HDAC 

>  <Form> (6)
Free Base

>  <CAS> (6)
935881-37-1

>  <URL> (6)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
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>  <Mol_ID> (7)
7

>  <Formula> (7)
C19H16N4O3

>  <MolWeight> (7)
348.35534

>  <Cat> (7)
S1038

>  <Name> (7)
PI-103

>  <Synonyms> (7)
N/A

>  <Target> (7)
DNA-PK, PI3K, mTOR

>  <Form> (7)
Free Base

>  <CAS> (7)
371935-74-9

>  <URL> (7)
http://www.selleckchem.com/products/PI-103.html

$$$$
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>  <Mol_ID> (8)
8

>  <Formula> (8)
C51H79NO13

>  <MolWeight> (8)
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>  <Cat> (8)
S1039

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Rapamycin (Sirolimus)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
mTOR 

>  <Form> (8)
Free Base

>  <CAS> (8)
53123-88-9

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

$$$$
untitled.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C15H13N3S

>  <MolWeight> (9)
267.34882

>  <Cat> (9)
S1041

>  <Name> (9)
STF-62247

>  <Synonyms> (9)
N/A

>  <Target> (9)
Others

>  <Form> (9)
Free Base

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

>  <URL> (9)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C14H20N2O3

>  <MolWeight> (10)
264.3202

>  <Cat> (10)
S1047

>  <Name> (10)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (10)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (10)
HDAC

>  <Form> (10)
Free Base

>  <CAS> (10)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C23H28N8OS

>  <MolWeight> (11)
464.58642

>  <Cat> (11)
S1048

>  <Name> (11)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
Aurora Kinase

>  <Form> (11)
Free Base

>  <CAS> (11)
639089-54-6

>  <URL> (11)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (12)
12

>  <Formula> (12)
C14H23Cl2N3O

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S1049

>  <Name> (12)
Y-27632 2HCl

>  <Synonyms> (12)
N/A

>  <Target> (12)
ROCK

>  <Form> (12)
Dihydrochloride

>  <CAS> (12)
129830-38-2

>  <URL> (12)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C19H20N4O2S2

>  <MolWeight> (13)
400.5177

>  <Cat> (13)
S1052

>  <Name> (13)
Elesclomol (STA-4783)

>  <Synonyms> (13)
STA-4783

>  <Target> (13)
HSP

>  <Form> (13)
Free Base

>  <CAS> (13)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H20N4O3

>  <MolWeight> (14)
376.4085

>  <Cat> (14)
S1053

>  <Name> (14)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (14)
SNDX-275

>  <Target> (14)
HDAC 

>  <Form> (14)
Free Base

>  <CAS> (14)
209783-80-2

>  <URL> (14)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C32H29N5O2

>  <MolWeight> (15)
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>  <Cat> (15)
S1055

>  <Name> (15)
Enzastaurin (LY317615)

>  <Synonyms> (15)
N/A 

>  <Target> (15)
PKC 

>  <Form> (15)
Free Base

>  <CAS> (15)
170364-57-5

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

$$$$
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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C21H23N3O4S

>  <MolWeight> (16)
413.49002

>  <Cat> (16)
S1057

>  <Name> (16)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
Bcl-2 

>  <Form> (16)
Mesylate

>  <CAS> (16)
803712-79-0

>  <URL> (16)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
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csChFnd80/04272014552D

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>  <Mol_ID> (17)
17

>  <Formula> (17)
C24H23FN4O3

>  <MolWeight> (17)
434.4628232

>  <Cat> (17)
S1060

>  <Name> (17)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (17)
KU-0059436 

>  <Target> (17)
PARP 

>  <Form> (17)
Free Base

>  <CAS> (17)
763113-22-0

>  <URL> (17)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
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>  <Mol_ID> (18)
18

>  <Formula> (18)
C30H30Cl2N4O4

>  <MolWeight> (18)
581.4896

>  <Cat> (18)
S1061

>  <Name> (18)
Nutlin-3

>  <Synonyms> (18)
N/A

>  <Target> (18)
Mdm2

>  <Form> (18)
Free Base

>  <CAS> (18)
548472-68-0

>  <URL> (18)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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>  <Mol_ID> (19)
19

>  <Formula> (19)
C23H27N7O3S2

>  <MolWeight> (19)
513.63558

>  <Cat> (19)
S1065

>  <Name> (19)
Pictilisib (GDC-0941)

>  <Synonyms> (19)
RG7321

>  <Target> (19)
PI3K 

>  <Form> (19)
Free Base

>  <CAS> (19)
957054-30-7

>  <URL> (19)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/04272014552D

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TGF-beta/Smad

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Free Base

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301836-41-9

>  <URL> (20)
http://www.selleckchem.com/products/SB-431542.html

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>  <Mol_ID> (21)
21

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C26H31N3O5

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VER-52296

>  <Target> (21)
HSP

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Free Base

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747412-49-3

>  <URL> (21)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
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N/A

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PI3K 

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475110-96-4

>  <URL> (22)
http://www.selleckchem.com/products/ZSTK474.html

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>  <CAS> (23)
280744-09-4

>  <URL> (23)
http://www.selleckchem.com/products/SB-216763.html

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M  END
>  <Mol_ID> (24)
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C21H16FN3OS

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S1076

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SB 203580

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N/A

>  <Target> (24)
p38 MAPK 

>  <Form> (24)
Free Base

>  <CAS> (24)
152121-47-6

>  <URL> (24)
http://www.selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (25)
25

>  <Formula> (25)
C20H14FN3O

>  <MolWeight> (25)
331.3430632

>  <Cat> (25)
S1077

>  <Name> (25)
SB202190 (FHPI)

>  <Synonyms> (25)
N/A

>  <Target> (25)
p38 MAPK 

>  <Form> (25)
Free Base

>  <CAS> (25)
152121-30-7

>  <URL> (25)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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>  <Mol_ID> (26)
26

>  <Formula> (26)
C25H23Cl2N5O

>  <MolWeight> (26)
480.38902

>  <Cat> (26)
S1078

>  <Name> (26)
MK-2206 dihydrochloride

>  <Synonyms> (26)
N/A

>  <Target> (26)
Akt

>  <Form> (26)
Dihydrochloride

>  <CAS> (26)
1032350-13-2

>  <URL> (26)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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>  <Mol_ID> (27)
27

>  <Formula> (27)
C19H14Cl2N2O3S

>  <MolWeight> (27)
421.29706

>  <Cat> (27)
S1082

>  <Name> (27)
Vismodegib (GDC-0449)

>  <Synonyms> (27)
N/A 

>  <Target> (27)
Hedgehog, P-gp

>  <Form> (27)
Free Base

>  <CAS> (27)
879085-55-9

>  <URL> (27)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
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475488-23-4

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HDAC 

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783355-60-2

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>  <Mol_ID> (33)
33

>  <Formula> (33)
C44H47F2N9O5S

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S1093

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GSK1904529A

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N/A

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IGF-1R

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Free Base

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1089283-49-7

>  <URL> (33)
http://www.selleckchem.com/products/GSK1904529A.html

$$$$
LAQ824.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C22H25N3O3

>  <MolWeight> (34)
379.4522

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S1095

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LAQ824 (Dacinostat)

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NVP-LAQ824

>  <Target> (34)
HDAC 

>  <Form> (34)
Free Base

>  <CAS> (34)
404951-53-7

>  <URL> (34)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

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>  <Mol_ID> (35)
35

>  <Formula> (35)
C19H21FN3O5P

>  <MolWeight> (35)
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>  <Cat> (35)
S1098

>  <Name> (35)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (35)
AG-014447 

>  <Target> (35)
PARP 

>  <Form> (35)
Phosphate

>  <CAS> (35)
459868-92-9

>  <URL> (35)
http://www.selleckchem.com/products/AG-014699.html

$$$$
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154447-36-6

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>  <Mol_ID> (40)
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>  <Formula> (40)
C26H30N6O3

>  <MolWeight> (40)
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>  <Name> (40)
Danusertib (PHA-739358)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (40)
Free Base

>  <CAS> (40)
827318-97-8

>  <URL> (40)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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>  <Mol_ID> (41)
41

>  <Formula> (41)
C53H83NO14

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Everolimus (RAD001)

>  <Synonyms> (41)
Certican, Zortress, Afinitor

>  <Target> (41)
mTOR

>  <Form> (41)
Free Base

>  <CAS> (41)
159351-69-6

>  <URL> (41)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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csChFnd80/04272014552D

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>  <Mol_ID> (42)
42

>  <Formula> (42)
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Mocetinostat (MGCD0103)

>  <Synonyms> (42)
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>  <Target> (42)
HDAC 

>  <Form> (42)
Free Base

>  <CAS> (42)
726169-73-9

>  <URL> (42)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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

>  <Formula> (43)
C25H24ClN7OS

>  <MolWeight> (43)
506.02236

>  <Cat> (43)
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>  <Name> (43)
SRT1720 HCl

>  <Synonyms> (43)
N/A

>  <Target> (43)
Sirtuin

>  <Form> (43)
Hydrochloride

>  <CAS> (43)
1001645-58-4

>  <URL> (43)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
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>  <Mol_ID> (44)
44

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C7H8N2O

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136.15122

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N/A

>  <Target> (44)
PARP 

>  <Form> (44)
Free Base

>  <CAS> (44)
3544-24-9

>  <URL> (44)
http://www.selleckchem.com/products/INO-1001.html

$$$$
mln8237.cdx
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>  <Mol_ID> (45)
45

>  <Formula> (45)
C27H20ClFN4O4

>  <MolWeight> (45)
518.9235032

>  <Cat> (45)
S1133

>  <Name> (45)
MLN8237 (Alisertib)

>  <Synonyms> (45)
Alisertib

>  <Target> (45)
Aurora Kinase

>  <Form> (45)
Free Base

>  <CAS> (45)
1028486-01-2

>  <URL> (45)
http://www.selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (46)
46

>  <Formula> (46)
C19H23N7O2

>  <MolWeight> (46)
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>  <Cat> (46)
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>  <Name> (46)
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>  <Synonyms> (46)
N/A

>  <Target> (46)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (46)
Free Base

>  <CAS> (46)
896466-04-9

>  <URL> (46)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C31H43N3O8

>  <MolWeight> (47)
585.68842

>  <Cat> (47)
S1141

>  <Name> (47)
17-AAG (Tanespimycin)

>  <Synonyms> (47)
N/A 

>  <Target> (47)
HSP

>  <Form> (47)
Free Base

>  <CAS> (47)
75747-14-7

>  <URL> (47)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C32H49ClN4O8

>  <MolWeight> (48)
653.20646

>  <Cat> (48)
S1142

>  <Name> (48)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (48)
NSC 707545 

>  <Target> (48)
HSP

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
467214-21-7

>  <URL> (48)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/04272014552D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C17H14N2O3

>  <MolWeight> (49)
294.30466

>  <Cat> (49)
S1143

>  <Name> (49)
AG-490 (Tyrphostin B42)

>  <Synonyms> (49)
N/A

>  <Target> (49)
JAK, EGFR

>  <Form> (49)
Free Base

>  <CAS> (49)
133550-30-8 

>  <URL> (49)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C26H30FN7O3

>  <MolWeight> (50)
507.5599032

>  <Cat> (50)
S1147

>  <Name> (50)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (50)
AZD1152 

>  <Target> (50)
Aurora Kinase

>  <Form> (50)
Free Base

>  <CAS> (50)
722544-51-6

>  <URL> (50)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Paclitaxel.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (51)
51

>  <Formula> (51)
C47H51NO14

>  <MolWeight> (51)
853.90614

>  <Cat> (51)
S1150

>  <Name> (51)
Paclitaxel (Taxol)

>  <Synonyms> (51)
N/A 

>  <Target> (51)
Microtubule Associated

>  <Form> (51)
Free Base

>  <CAS> (51)
33069-62-4

>  <URL> (51)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
S31-201.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C16H15NO7S

>  <MolWeight> (52)
365.3578

>  <Cat> (52)
S1155

>  <Name> (52)
NSC 74859 (S3I-201)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
STAT

>  <Form> (52)
Free Base

>  <CAS> (52)
501919-59-1

>  <URL> (52)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (53)
53

>  <Formula> (53)
C15H22FN3O6

>  <MolWeight> (53)
359.3500832

>  <Cat> (53)
S1156

>  <Name> (53)
Capecitabine (Xeloda)

>  <Synonyms> (53)
Captabin 

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Free Base

>  <CAS> (53)
154361-50-9

>  <URL> (53)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
TGX-221.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (54)
54

>  <Formula> (54)
C21H24N4O2

>  <MolWeight> (54)
364.44086

>  <Cat> (54)
S1169

>  <Name> (54)
TGX-221

>  <Synonyms> (54)
N/A

>  <Target> (54)
PI3K

>  <Form> (54)
Free Base

>  <CAS> (54)
663619-89-4

>  <URL> (54)
http://www.selleckchem.com/products/TGX-221.html

$$$$
cyc116.cdx
csChFnd80/04272014552D

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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
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
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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
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 25 26  1  0  0  0  0
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  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
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M  END
>  <Mol_ID> (60)
60

>  <Formula> (60)
C35H46FN5O9S

>  <MolWeight> (60)
731.8312432

>  <Cat> (60)
S1183

>  <Name> (60)
Danoprevir (ITMN-191)

>  <Synonyms> (60)
RG7227, ITMN-191, RO5190591

>  <Target> (60)
Proteasome, HCV Protease

>  <Form> (60)
Free Base

>  <CAS> (60)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C37H48N6O5S2

>  <MolWeight> (61)
720.94422

>  <Cat> (61)
S1185

>  <Name> (61)
Ritonavir

>  <Synonyms> (61)
Norvir, Norvir Softgel

>  <Target> (61)
HIV Protease

>  <Form> (61)
Free Base

>  <CAS> (61)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/04272014552D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C21H17NO3

>  <MolWeight> (62)
331.36458

>  <Cat> (62)
S1186

>  <Name> (62)
BIBR1532

>  <Synonyms> (62)
N/A

>  <Target> (62)
Telomerase

>  <Form> (62)
Free Base

>  <CAS> (62)
321674-73-1

>  <URL> (62)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C21H22N4O6S

>  <MolWeight> (63)
458.48758

>  <Cat> (63)
S1192

>  <Name> (63)
Raltitrexed (Tomudex)

>  <Synonyms> (63)
N/A 

>  <Target> (63)
DNA/RNA Synthesis

>  <Form> (63)
Free Base

>  <CAS> (63)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/04272014552D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (64)
64

>  <Formula> (64)
C24H26N4O4

>  <MolWeight> (64)
434.48764

>  <Cat> (64)
S1194

>  <Name> (64)
CUDC-101

>  <Synonyms> (64)
N/A

>  <Target> (64)
HDAC, EGFR, HER2

>  <Form> (64)
Free Base

>  <CAS> (64)
1012054-59-9

>  <URL> (64)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/04272014552D

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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (65)
65

>  <Formula> (65)
C10H12ClN5O3

>  <MolWeight> (65)
285.68698

>  <Cat> (65)
S1199

>  <Name> (65)
Cladribine

>  <Synonyms> (65)
Leustatin

>  <Target> (65)
DNA/RNA Synthesis

>  <Form> (65)
Free Base

>  <CAS> (65)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/04272014552D

 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
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M  END
>  <Mol_ID> (66)
66

>  <Formula> (66)
C8H12N4O4

>  <MolWeight> (66)
228.20528

>  <Cat> (66)
S1200

>  <Name> (66)
Decitabine

>  <Synonyms> (66)
Dacogen

>  <Target> (66)
DNA/RNA Synthesis

>  <Form> (66)
Free Base

>  <CAS> (66)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/04272014552D

 41 45  0  0  0  0  0  0  0  0999 V2000
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  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> (67)
67

>  <Formula> (67)
C27H30F6N2O2

>  <MolWeight> (67)
528.5297192

>  <Cat> (67)
S1202

>  <Name> (67)
Dutasteride

>  <Synonyms> (67)
Avodart

>  <Target> (67)
5-alpha Reductase

>  <Form> (67)
Free Base

>  <CAS> (67)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/04272014552D

 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
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    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
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   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    9.6995    3.0494    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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 11 12  1  0  0  0  0
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 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
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 16 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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 26 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
 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> (68)
68

>  <Formula> (68)
C27H30ClNO11

>  <MolWeight> (68)
579.9802

>  <Cat> (68)
S1208

>  <Name> (68)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (68)
N/A 

>  <Target> (68)
Topoisomerase

>  <Form> (68)
Hydrochloride

>  <CAS> (68)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/04272014552D

  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
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  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> (69)
69

>  <Formula> (69)
C4H3FN2O2

>  <MolWeight> (69)
130.0772232

>  <Cat> (69)
S1209

>  <Name> (69)
Adrucil (Fluorouracil)

>  <Synonyms> (69)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Free Base

>  <CAS> (69)
51-21-8

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/04272014552D

 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
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 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> (70)
70

>  <Formula> (70)
C16H22Cl3N3O2

>  <MolWeight> (70)
394.72378

>  <Cat> (70)
S1212

>  <Name> (70)
Bendamustine HCL 

>  <Synonyms> (70)
Ribomustin, Treanda, SDX-105

>  <Target> (70)
DNA/RNA Synthesis

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
3543-75-7

>  <URL> (70)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/04272014552D

 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
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    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> (71)
71

>  <Formula> (71)
C11H15N5O5

>  <MolWeight> (71)
297.2673

>  <Cat> (71)
S1213

>  <Name> (71)
Nelarabine (Arranon)

>  <Synonyms> (71)
Arranon

>  <Target> (71)
DNA/RNA Synthesis 

>  <Form> (71)
Free Base

>  <CAS> (71)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/04272014552D

 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
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    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
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  6  1  1  0  0  0  0
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  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> (72)
72

>  <Formula> (72)
C10H11ClFN5O3

>  <MolWeight> (72)
303.6774432

>  <Cat> (72)
S1218

>  <Name> (72)
Clofarabine

>  <Synonyms> (72)
Clolar, Evoltra

>  <Target> (72)
DNA/RNA Synthesis

>  <Form> (72)
Free Base

>  <CAS> (72)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/04272014552D

 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
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    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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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
  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
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 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> (73)
73

>  <Formula> (73)
C11H17ClN4O4

>  <MolWeight> (73)
304.73008

>  <Cat> (73)
S1222

>  <Name> (73)
Dexrazoxane Hydrochloride

>  <Synonyms> (73)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (73)
Others

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/04272014552D

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 10  5  1  0  0  0  0
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  7 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
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 35 36  1  0  0  0  0
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 31 37  1  1  0  0  0
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 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (74)
74

>  <Formula> (74)
C27H30ClNO11

>  <MolWeight> (74)
579.9802

>  <Cat> (74)
S1223

>  <Name> (74)
Epirubicin Hydrochloride

>  <Synonyms> (74)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (74)
Topoisomerase 

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/04272014552D

 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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   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (75)
75

>  <Formula> (75)
C29H32O13

>  <MolWeight> (75)
588.55658

>  <Cat> (75)
S1225

>  <Name> (75)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (75)
Vepesid 

>  <Target> (75)
Topoisomerase

>  <Form> (75)
Free Base

>  <CAS> (75)
33419-42-0

>  <URL> (75)
http://www.selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/04272014552D

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   13.3200    0.0000    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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 11 12  1  0  0  0  0
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 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 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 19  1  0  0  0  0
  8 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
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C25H31N5O4

>  <MolWeight> (76)
465.54474

>  <Cat> (76)
S1226

>  <Name> (76)
Ku-0063794

>  <Synonyms> (76)
N/A

>  <Target> (76)
mTOR 

>  <Form> (76)
Free Base

>  <CAS> (76)
938440-64-3

>  <URL> (76)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/04272014552D

 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
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  1  2  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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> (77)
77

>  <Formula> (77)
C10H13FN5O7P

>  <MolWeight> (77)
365.2116842

>  <Cat> (77)
S1229

>  <Name> (77)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (77)
N/A 

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Phosphate

>  <CAS> (77)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/04272014552D

 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
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   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
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    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
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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  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
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 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> (78)
78

>  <Formula> (78)
C23H24ClN3O5

>  <MolWeight> (78)
457.90676

>  <Cat> (78)
S1231

>  <Name> (78)
Topotecan HCl

>  <Synonyms> (78)
Hycamtin, NSC 609699

>  <Target> (78)
Topoisomerase 

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
119413-54-6

>  <URL> (78)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/04272014552D

 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
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   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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> (79)
79

>  <Formula> (79)
C19H26O3

>  <MolWeight> (79)
302.40794

>  <Cat> (79)
S1233

>  <Name> (79)
2-Methoxyestradiol

>  <Synonyms> (79)
2-ME2

>  <Target> (79)
HIF

>  <Form> (79)
Free Base

>  <CAS> (79)
362-07-2

>  <URL> (79)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/04272014552D

 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
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    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
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    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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  1 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (80)
80

>  <Formula> (80)
C6H6N6O2

>  <MolWeight> (80)
194.15084

>  <Cat> (80)
S1237

>  <Name> (80)
Temozolomide

>  <Synonyms> (80)
Methazolastone, Temodar, Temodal

>  <Target> (80)
DNA/RNA Synthesis

>  <Form> (80)
Free Base

>  <CAS> (80)
85622-93-1

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

$$$$
JNJ-7706621.cdx
csChFnd80/04272014552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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CDK, Aurora Kinase

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443797-96-4

>  <URL> (81)
http://www.selleckchem.com/products/JNJ-7706621.html

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Beta Amyloid

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Complex

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81065-76-1

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http://www.selleckchem.com/products/euk-134.html

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1146699-66-2

>  <URL> (83)
http://www.selleckchem.com/products/BMS-708163.html

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>  <Name> (85)
Altretamine (Hexalen)

>  <Synonyms> (85)
Hexalen

>  <Target> (85)
DNA alkylator

>  <Form> (85)
Free Base

>  <CAS> (85)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/04272014552D

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   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
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  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (86)
86

>  <Formula> (86)
C11H16FN3O3

>  <MolWeight> (86)
257.2614432

>  <Cat> (86)
S1289

>  <Name> (86)
Carmofur

>  <Synonyms> (86)
HCFU

>  <Target> (86)
Antimetabolites

>  <Form> (86)
Free Base

>  <CAS> (86)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/04272014552D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 26  1  1  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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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C29H38O4

>  <MolWeight> (87)
450.60962

>  <Cat> (87)
S1290

>  <Name> (87)
Celastrol

>  <Synonyms> (87)
N/A

>  <Target> (87)
Proteasome

>  <Form> (87)
Free Base

>  <CAS> (87)
34157-83-0

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

$$$$
Hydroxyurea.cdx
csChFnd80/04272014552D

  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
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
CH4N2O2

>  <MolWeight> (88)
76.05466

>  <Cat> (88)
S1896

>  <Name> (88)
Hydroxyurea (Cytodrox)

>  <Synonyms> (88)
Hydrea, Biosupressin

>  <Target> (88)
DNA/RNA Synthesis

>  <Form> (88)
Free Base

>  <CAS> (88)
127-07-1

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

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/04272014552D

  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> (89)
89

>  <Formula> (89)
IK

>  <MolWeight> (89)
166.00277

>  <Cat> (89)
S1897

>  <Name> (89)
Potassium iodide

>  <Synonyms> (89)
N/A 

>  <Target> (89)
Others

>  <Form> (89)
Inorganic salt

>  <CAS> (89)
7681-11-0

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

$$$$
Nicotinamide.cdx
csChFnd80/04272014552D

  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
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C6H6N2O

>  <MolWeight> (90)
122.12464

>  <Cat> (90)
S1899

>  <Name> (90)
Nicotinamide (Vitamin B3)

>  <Synonyms> (90)
Niacinamide

>  <Target> (90)
Sirtuin

>  <Form> (90)
Free Base

>  <CAS> (90)
98-92-0

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/04272014552D

 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
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    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1072    1.3476    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
  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (91)
91

>  <Formula> (91)
C6H9N3O3

>  <MolWeight> (91)
171.15396

>  <Cat> (91)
S1907

>  <Name> (91)
Metronidazole (Flagyl)

>  <Synonyms> (91)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (91)
DNA/RNA Synthesis

>  <Form> (91)
Free Base

>  <CAS> (91)
443-48-1

>  <URL> (91)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/04272014552D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    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
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   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 10  1  0  0  0  0
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 20 21  2  0  0  0  0
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 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> (92)
92

>  <Formula> (92)
C24H25FNNaO4

>  <MolWeight> (92)
433.4477732

>  <Cat> (92)
S1909

>  <Name> (92)
Fluvastatin sodium (Lescol)

>  <Synonyms> (92)
Vastin

>  <Target> (92)
HMG-CoA Reductase

>  <Form> (92)
Sodium

>  <CAS> (92)
93957-55-2

>  <URL> (92)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Floxuridine.cdx
csChFnd80/04272014552D

 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
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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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  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
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M  END
>  <Mol_ID> (93)
93

>  <Formula> (93)
C9H11FN2O5

>  <MolWeight> (93)
246.1924432

>  <Cat> (93)
S1299

>  <Name> (93)
Floxuridine

>  <Synonyms> (93)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/04272014552D

 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
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    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> (94)
94

>  <Formula> (94)
C8H9FN2O3

>  <MolWeight> (94)
200.1670632

>  <Cat> (94)
S1300

>  <Name> (94)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (94)
N/A

>  <Target> (94)
DNA/RNA Synthesis

>  <Form> (94)
Free Base

>  <CAS> (94)
17902-23-7

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

$$$$
1.cdx
csChFnd80/04272014552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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  9 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  1  0  0  0  0
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 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> (95)
95

>  <Formula> (95)
C18H16F2N4O2S

>  <MolWeight> (95)
390.4070464

>  <Cat> (95)
S2156

>  <Name> (95)
LY2886721

>  <Synonyms> (95)
N/A 

>  <Target> (95)
BACE

>  <Form> (95)
Free Base

>  <CAS> (95)
1262036-50-9

>  <URL> (95)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/04272014552D

 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
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    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
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  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (96)
96

>  <Formula> (96)
C7H15Cl2N2O2P

>  <MolWeight> (96)
261.085961

>  <Cat> (96)
S1302

>  <Name> (96)
Ifosfamide

>  <Synonyms> (96)
Mitoxana, Ifex

>  <Target> (96)
DNA/RNA Synthesis

>  <Form> (96)
Free Base

>  <CAS> (96)
3778-73-2

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

$$$$
Mercaptopurine.cdx
csChFnd80/04272014552D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   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 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
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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
M  END
>  <Mol_ID> (97)
97

>  <Formula> (97)
C5H4N4S

>  <MolWeight> (97)
152.17706

>  <Cat> (97)
S1305

>  <Name> (97)
Mercaptopurine (6-MP)

>  <Synonyms> (97)
N/A

>  <Target> (97)
DNA/RNA Synthesis 

>  <Form> (97)
Free Base

>  <CAS> (97)
50-44-2

>  <URL> (97)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/04272014552D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  7  1  1  0  0  0
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  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (98)
98

>  <Formula> (98)
C8H15N3O7

>  <MolWeight> (98)
265.2206

>  <Cat> (98)
S1312

>  <Name> (98)
Streptozotocin (STZ)

>  <Synonyms> (98)
NSC-85998

>  <Target> (98)
DNA alkylator

>  <Form> (98)
Free Base

>  <CAS> (98)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/04272014552D

 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
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 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (99)
99

>  <Formula> (99)
C14H8O4

>  <MolWeight> (99)
240.21092

>  <Cat> (99)
S2526

>  <Name> (99)
Alizarin

>  <Synonyms> (99)
Anthraquinonic

>  <Target> (99)
P450 (e.g. CYP17)

>  <Form> (99)
Free Base

>  <CAS> (99)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/04272014552D

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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
  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
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (100)
100

>  <Formula> (100)
C15H20O2

>  <MolWeight> (100)
232.3181

>  <Cat> (100)
S1319

>  <Name> (100)
Costunolide

>  <Synonyms> (100)
N/A

>  <Target> (100)
Telomerase

>  <Form> (100)
Free Base

>  <CAS> (100)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/04272014552D

 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
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    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
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  6  1  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  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  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (101)
101

>  <Formula> (101)
C22H29FO5

>  <MolWeight> (101)
392.4610632

>  <Cat> (101)
S1322

>  <Name> (101)
Dexamethasone

>  <Synonyms> (101)
Decadron

>  <Target> (101)
IL Receptor

>  <Form> (101)
Free Base

>  <CAS> (101)
18296

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

$$$$
Flupirtine maleate.cdx
csChFnd80/04272014552D

 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
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    7.2831    2.8073    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 14  9  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
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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> (102)
102

>  <Formula> (102)
C19H21FN4O6

>  <MolWeight> (102)
420.3916432

>  <Cat> (102)
S1334

>  <Name> (102)
Flupirtine maleate

>  <Synonyms> (102)
Katadolon

>  <Target> (102)
Antimetabolites

>  <Form> (102)
Maleate

>  <CAS> (102)
75507-68-5

>  <URL> (102)
http://www.selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/04272014552D

 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
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    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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 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> (103)
103

>  <Formula> (103)
C19H22FN3O4

>  <MolWeight> (103)
375.3940832

>  <Cat> (103)
S1340

>  <Name> (103)
Gatifloxacin

>  <Synonyms> (103)
AM-1155, CG5501, BMS-206584

>  <Target> (103)
Topoisomerase

>  <Form> (103)
Free Base

>  <CAS> (103)
112811-59-3

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

$$$$
Glimepiride.cdx
csChFnd80/04272014552D

 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
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   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5902    4.8951    0.0000 C   0  0  0  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
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   15.0066    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6397    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1737    3.5000    0.0000 O   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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 17 12  1  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 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> (104)
104

>  <Formula> (104)
C24H34N4O5S

>  <MolWeight> (104)
490.61556

>  <Cat> (104)
S1344

>  <Name> (104)
Glimepiride

>  <Synonyms> (104)
Amaryl, Glista OD

>  <Target> (104)
DPP-4

>  <Form> (104)
Free Base

>  <CAS> (104)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/04272014552D

 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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  2  3  1  0  0  0  0
  3  4  2  0  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
 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
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C18H14N6O2

>  <MolWeight> (105)
346.34276

>  <Cat> (105)
S1352

>  <Name> (105)
TG100-115

>  <Synonyms> (105)
N/A

>  <Target> (105)
PI3K

>  <Form> (105)
Free Base

>  <CAS> (105)
677297-51-7

>  <URL> (105)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/04272014552D

 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
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    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    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  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
 10 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
 18 19  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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C16H14F3N3O2S

>  <MolWeight> (106)
369.3614696

>  <Cat> (106)
S1354

>  <Name> (106)
Lansoprazole

>  <Synonyms> (106)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (106)
Proton Pump

>  <Form> (106)
Free Base

>  <CAS> (106)
103577-45-3

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

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/04272014552D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    5.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7253    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3047    7.7367    0.0000 Cl  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
  1  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  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  3  0  0  0  0
  8 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  8  2  0  0  0  0
  7 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  7  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (107)
107

>  <Formula> (107)
C22H19Cl3N8

>  <MolWeight> (107)
501.79886

>  <Cat> (107)
S2924

>  <Name> (107)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (107)
N/A

>  <Target> (107)
PI3K/Akt/mTOR

>  <Form> (107)
Hydrochloride

>  <CAS> (107)
252917-06-9 (free base)

>  <URL> (107)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Amonafide.cdx
csChFnd80/04272014552D

 21 23  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 N   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
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    6.0580    6.2927    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  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C16H17N3O2

>  <MolWeight> (108)
283.32508

>  <Cat> (108)
S1367

>  <Name> (108)
Amonafide

>  <Synonyms> (108)
AS1413, Xanafide, Quinamed

>  <Target> (108)
Topoisomerase

>  <Form> (108)
Free Base

>  <CAS> (108)
69408-81-7

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C37H48N4O5

>  <MolWeight> (109)
628.80082

>  <Cat> (109)
S1380

>  <Name> (109)
Lopinavir (ABT-378)

>  <Synonyms> (109)
ABT-378

>  <Target> (109)
HIV Protease

>  <Form> (109)
Free Base

>  <CAS> (109)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C21H25N5O8S2

>  <MolWeight> (110)
539.5819

>  <Cat> (110)
S1386

>  <Name> (110)
Nafamostat mesylate

>  <Synonyms> (110)
Futhan, FUT-175

>  <Target> (110)
Proteasome

>  <Form> (110)
Dimesylate

>  <CAS> (110)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C17H19N3O3S

>  <MolWeight> (111)
345.41606

>  <Cat> (111)
S1389

>  <Name> (111)
Omeprazole (Prilosec)

>  <Synonyms> (111)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (111)
Proton Pump, ATPase

>  <Form> (111)
Free Base

>  <CAS> (111)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C14H12O3

>  <MolWeight> (112)
228.24328

>  <Cat> (112)
S1396

>  <Name> (112)
Resveratrol

>  <Synonyms> (112)
N/A

>  <Target> (112)
Sirtuin

>  <Form> (112)
Free Base

>  <CAS> (112)
501-36-0

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

$$$$
Droxinostat.cdx
csChFnd80/04272014552D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (113)
113

>  <Formula> (113)
C11H14ClNO3

>  <MolWeight> (113)
243.68676

>  <Cat> (113)
S1422

>  <Name> (113)
Droxinostat

>  <Synonyms> (113)
N/A

>  <Target> (113)
HDAC 

>  <Form> (113)
Free Base

>  <CAS> (113)
99873-43-5

>  <URL> (113)
http://www.selleckchem.com/products/Droxinostat.html

$$$$
Topiramate.cdx
csChFnd80/04272014552D

 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
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    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
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    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
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   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
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    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> (114)
114

>  <Formula> (114)
C12H21NO8S

>  <MolWeight> (114)
339.36204

>  <Cat> (114)
S1438

>  <Name> (114)
Topiramate

>  <Synonyms> (114)
Topamax

>  <Target> (114)
Carbonic Anhydrase

>  <Form> (114)
Free Base

>  <CAS> (114)
97240-79-4

>  <URL> (114)
http://www.selleckchem.com/products/Topiramate.html

$$$$
Zonisamide.cdx
csChFnd80/04272014552D

 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
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    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> (115)
115

>  <Formula> (115)
C8H8N2O3S

>  <MolWeight> (115)
212.22572

>  <Cat> (115)
S1445

>  <Name> (115)
Zonisamide

>  <Synonyms> (115)
Zonegran

>  <Target> (115)
Sodium Channel

>  <Form> (115)
Free Base

>  <CAS> (115)
68291-97-4

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/04272014552D

 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
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   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
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    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
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  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 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
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 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
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 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
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 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> (116)
116

>  <Formula> (116)
C31H31ClFN7O2

>  <MolWeight> (116)
588.0749432

>  <Cat> (116)
S1451

>  <Name> (116)
Aurora A Inhibitor I

>  <Synonyms> (116)
N/A

>  <Target> (116)
Aurora Kinase

>  <Form> (116)
Free Base

>  <CAS> (116)
1158838-45-9

>  <URL> (116)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/04272014552D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C28H35N7O2

>  <MolWeight> (117)
501.6232

>  <Cat> (117)
S1454

>  <Name> (117)
PHA-680632

>  <Synonyms> (117)
N/A

>  <Target> (117)
Aurora Kinase

>  <Form> (117)
Free Base

>  <CAS> (117)
398493-79-3

>  <URL> (117)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
Thiazovivin.cdx
csChFnd80/04272014552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C15H13N5OS

>  <MolWeight> (118)
311.36162

>  <Cat> (118)
S1459

>  <Name> (118)
Thiazovivin

>  <Synonyms> (118)
N/A

>  <Target> (118)
ROCK

>  <Form> (118)
Free Base

>  <CAS> (118)
1226056-71-8

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

$$$$
FG-4592.cdx
csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C19H16N2O5

>  <MolWeight> (119)
352.34074

>  <Cat> (119)
S1007

>  <Name> (119)
Roxadustat (FG-4592)

>  <Synonyms> (119)
N/A 

>  <Target> (119)
HIF

>  <Form> (119)
Free Base

>  <CAS> (119)
808118-40-3

>  <URL> (119)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/04272014552D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C28H44O2

>  <MolWeight> (120)
412.64776

>  <Cat> (120)
S1467

>  <Name> (120)
Doxercalciferol (Hectorol)

>  <Synonyms> (120)
Hectorol

>  <Target> (120)
Vitamin

>  <Form> (120)
Free Base

>  <CAS> (120)
54573-75-0

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

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/04272014552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (121)
121

>  <Formula> (121)
C21H25ClFN3O4

>  <MolWeight> (121)
437.8923032

>  <Cat> (121)
S1465

>  <Name> (121)
Moxifloxacin hydrochloride

>  <Synonyms> (121)
Avelox, Avalox

>  <Target> (121)
Topoisomerase

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
186826-86-8

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

$$$$
GSK429286A.cdx
csChFnd80/04272014552D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C40H50N8O6

>  <MolWeight> (125)
738.875

>  <Cat> (125)
S1482

>  <Name> (125)
Daclatasvir (BMS-790052)

>  <Synonyms> (125)
N/A

>  <Target> (125)
HCV Protease

>  <Form> (125)
Free Base

>  <CAS> (125)
1009119-64-5

>  <URL> (125)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
MC-1568.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C17H15FN2O3

>  <MolWeight> (126)
314.3110032

>  <Cat> (126)
S1484

>  <Name> (126)
MC1568

>  <Synonyms> (126)
N/A

>  <Target> (126)
HDAC 

>  <Form> (126)
Free Base

>  <CAS> (126)
852475-26-4

>  <URL> (126)
http://www.selleckchem.com/products/MC1568.html

$$$$

csChFnd80/04272014552D

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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C14H16ClN3O4S2

>  <MolWeight> (127)
389.87754

>  <Cat> (127)
S1489

>  <Name> (127)
PIK-93

>  <Synonyms> (127)
N/A

>  <Target> (127)
PI3K, VEGFR

>  <Form> (127)
Free Base

>  <CAS> (127)
593960-11-3

>  <URL> (127)
http://www.selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C10H12FN5O4

>  <MolWeight> (128)
285.2317832

>  <Cat> (128)
S1491

>  <Name> (128)
Fludarabine (Fludara)

>  <Synonyms> (128)
F-ara-A, NSC 118218 

>  <Target> (128)
STAT, DNA/RNA Synthesis

>  <Form> (128)
Free Base

>  <CAS> (128)
21679-14-1

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

$$$$
SB 939.cdx
csChFnd80/04272014552D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C20H30N4O2

>  <MolWeight> (129)
358.4778

>  <Cat> (129)
S1515

>  <Name> (129)
SB939 (Pracinostat)

>  <Synonyms> (129)
N/A 

>  <Target> (129)
HDAC

>  <Form> (129)
Free Base

>  <CAS> (129)
929016-96-6

>  <URL> (129)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/04272014552D

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M  END
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130

>  <Formula> (130)
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>  <MolWeight> (130)
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mTOR

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Free Base

>  <CAS> (130)
914913-88-5

>  <URL> (130)
http://www.selleckchem.com/products/Palomid-529-P529.html

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XL-765.cdx
csChFnd80/04272014552D

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131

>  <Formula> (131)
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>  <MolWeight> (131)
599.65686

>  <Cat> (131)
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>  <Name> (131)
XL765

>  <Synonyms> (131)
N/A 

>  <Target> (131)
PI3K, mTOR

>  <Form> (131)
Free Base

>  <CAS> (131)
1349796-36-6

>  <URL> (131)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
A-966492.cdx
csChFnd80/04272014552D

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132

>  <Formula> (132)
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>  <MolWeight> (132)
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>  <Synonyms> (132)
N/A

>  <Target> (132)
PARP

>  <Form> (132)
Free Base

>  <CAS> (132)
934162-61-5

>  <URL> (132)
http://www.selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/04272014552D

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133

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>  <MolWeight> (133)
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>  <Cat> (133)
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>  <Synonyms> (133)
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>  <Target> (133)
Aurora Kinase

>  <Form> (133)
Free Base

>  <CAS> (133)
422513-13-1

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

$$$$
Febuxostat.cdx
csChFnd80/04272014552D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (139)
139

>  <Formula> (139)
C30H33N3O5S

>  <MolWeight> (139)
547.66512

>  <Cat> (139)
S1570

>  <Name> (139)
KU-60019

>  <Synonyms> (139)
N/A

>  <Target> (139)
ATM 

>  <Form> (139)
Free Base

>  <CAS> (139)
925701-49-1

>  <URL> (139)
http://www.selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C14H18ClN3O2S

>  <MolWeight> (140)
327.82962

>  <Cat> (140)
S1573

>  <Name> (140)
Fasudil HCl (HA-1077)

>  <Synonyms> (140)
AT-877 

>  <Target> (140)
ROCK

>  <Form> (140)
Hydrochloride

>  <CAS> (140)
105628-07-7

>  <URL> (140)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C31H37N5O3

>  <MolWeight> (141)
527.65718

>  <Cat> (141)
S1574

>  <Name> (141)
BIRB 796 (Doramapimod)

>  <Synonyms> (141)
N/A

>  <Target> (141)
p38 MAPK

>  <Form> (141)
Free Base

>  <CAS> (141)
285983-48-4

>  <URL> (141)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Apixaban.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C25H25N5O4

>  <MolWeight> (142)
459.4971

>  <Cat> (142)
S1593

>  <Name> (142)
Apixaban

>  <Synonyms> (142)
N/A

>  <Target> (142)
Factor Xa 

>  <Form> (142)
Free Base

>  <CAS> (142)
503612-47-3

>  <URL> (142)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/04272014552D

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   12.2404    2.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5520    3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2791    4.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3312    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7676    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832    6.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0218    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
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 17 21  1  0  0  0  0
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  2 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
>  <Mol_ID> (143)
143

>  <Formula> (143)
C19H27N3O4

>  <MolWeight> (143)
361.43538

>  <Cat> (143)
S1594

>  <Name> (143)
Semagacestat (LY450139)

>  <Synonyms> (143)
LY-450139, LY450139

>  <Target> (143)
Gamma-secretase

>  <Form> (143)
Free Base

>  <CAS> (143)
425386-60-3

>  <URL> (143)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/04272014552D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    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
  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> (144)
144

>  <Formula> (144)
C27H30Cl2F2N6O

>  <MolWeight> (144)
563.4695064

>  <Cat> (144)
S2686

>  <Name> (144)
NVP-BSK805 2HCl

>  <Synonyms> (144)
N/A

>  <Target> (144)
JAK

>  <Form> (144)
HCl

>  <CAS> (144)
1092499-93-8 (free base)

>  <URL> (144)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/04272014552D

 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
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    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> (145)
145

>  <Formula> (145)
C29H35NO2

>  <MolWeight> (145)
429.5937

>  <Cat> (145)
S2606

>  <Name> (145)
Mifepristone (Mifeprex)

>  <Synonyms> (145)
RU-486, Mifegyne 

>  <Target> (145)
Estrogen/progestogen Receptor

>  <Form> (145)
Free Base

>  <CAS> (145)
84371-65-3

>  <URL> (145)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/04272014552D

 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> (146)
146

>  <Formula> (146)
C5H9NO3S

>  <MolWeight> (146)
163.19486

>  <Cat> (146)
S1623

>  <Name> (146)
Acetylcysteine

>  <Synonyms> (146)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (146)
AChR

>  <Form> (146)
Free Base

>  <CAS> (146)
616-91-1

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

$$$$
ALLI (orlistat).cdx
csChFnd80/04272014552D

 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> (147)
147

>  <Formula> (147)
C29H53NO5

>  <MolWeight> (147)
495.73482

>  <Cat> (147)
S1629

>  <Name> (147)
Orlistat (Alli, Xenical)

>  <Synonyms> (147)
Tetrahydrolipstatin

>  <Target> (147)
Lipase

>  <Form> (147)
Free Base

>  <CAS> (147)
96829-58-2

>  <URL> (147)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/04272014552D

 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> (148)
148

>  <Formula> (148)
C5H4N4O

>  <MolWeight> (148)
136.11146

>  <Cat> (148)
S1630

>  <Name> (148)
Allopurinol (Zyloprim)

>  <Synonyms> (148)
Aloprim

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
315-30-0

>  <URL> (148)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/04272014552D

 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> (149)
149

>  <Formula> (149)
C5H4N4NaO+

>  <MolWeight> (149)
159.10123

>  <Cat> (149)
S1631

>  <Name> (149)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (149)
 Lopurin, Zyloprim, Aloprim

>  <Target> (149)
Others

>  <Form> (149)
Sodium Salt

>  <CAS> (149)
17795-21-0

>  <URL> (149)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
Artemisinin.cdx
csChFnd80/04272014552D

 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> (150)
150

>  <Formula> (150)
C15H22O5

>  <MolWeight> (150)
282.33218

>  <Cat> (150)
S1282

>  <Name> (150)
Artemisinin

>  <Synonyms> (150)
Qinghaosu

>  <Target> (150)
Antifection

>  <Form> (150)
Free Base

>  <CAS> (150)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/04272014552D

 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> (151)
151

>  <Formula> (151)
C19H28O8

>  <MolWeight> (151)
384.42082

>  <Cat> (151)
S2265

>  <Name> (151)
Artesunate

>  <Synonyms> (151)
N/A

>  <Target> (151)
STAT

>  <Form> (151)
Free Base

>  <CAS> (151)
88495-63-0

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

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/04272014552D

 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> (152)
152

>  <Formula> (152)
C13H12O2

>  <MolWeight> (152)
200.23318

>  <Cat> (152)
S1652

>  <Name> (152)
Monobenzone (Benoquin)

>  <Synonyms> (152)
Benoquin

>  <Target> (152)
Tyrosinase

>  <Form> (152)
Free Base

>  <CAS> (152)
103-16-2

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

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/04272014552D

 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> (153)
153

>  <Formula> (153)
C11H12Cl2N2O5

>  <MolWeight> (153)
323.12938

>  <Cat> (153)
S1677

>  <Name> (153)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (153)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (153)
Antifection

>  <Form> (153)
Free Base

>  <CAS> (153)
56-75-7

>  <URL> (153)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/04272014552D

 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> (154)
154

>  <Formula> (154)
C7H7NO3

>  <MolWeight> (154)
153.13538

>  <Cat> (154)
S1681

>  <Name> (154)
Mesalamine (Lialda)

>  <Synonyms> (154)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (154)
I¦ÊB/IKK

>  <Form> (154)
Free Base

>  <CAS> (154)
89-57-6

>  <URL> (154)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/04272014552D

 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> (155)
155

>  <Formula> (155)
C6H14O6S2

>  <MolWeight> (155)
246.30176

>  <Cat> (155)
S1692

>  <Name> (155)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (155)
Myleran, Busulfex

>  <Target> (155)
NULL

>  <Form> (155)
Free Base

>  <CAS> (155)
55-98-1

>  <URL> (155)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/04272014552D

 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> (156)
156

>  <Formula> (156)
C9H11F2N3O4

>  <MolWeight> (156)
263.1981464

>  <Cat> (156)
S1714

>  <Name> (156)
Gemcitabine (Gemzar)

>  <Synonyms> (156)
Gemzar

>  <Target> (156)
Autophagy,DNA/RNA Synthesis

>  <Form> (156)
Free Base

>  <CAS> (156)
95058-81-4 

>  <URL> (156)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/04272014552D

 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> (157)
157

>  <Formula> (157)
C15H12N2O

>  <MolWeight> (157)
236.26858

>  <Cat> (157)
S1693

>  <Name> (157)
Carbamazepine (Carbatrol)

>  <Synonyms> (157)
Equetro, Tegretol, Biston 

>  <Target> (157)
Autophagy,Sodium Channel

>  <Form> (157)
Free Base

>  <CAS> (157)
298-46-4

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

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/04272014552D

 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> (158)
158

>  <Formula> (158)
C21H30O5

>  <MolWeight> (158)
362.4599

>  <Cat> (158)
S1696

>  <Name> (158)
Hydrocortisone (Cortisol)

>  <Synonyms> (158)
Cortisol

>  <Target> (158)
Glucocorticoid Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
50-23-7

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/04272014552D

 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> (159)
159

>  <Formula> (159)
C16H31NaO4

>  <MolWeight> (159)
310.40471

>  <Cat> (159)
S1703

>  <Name> (159)
Divalproex sodium

>  <Synonyms> (159)
Depakote, Epival

>  <Target> (159)
HDAC

>  <Form> (159)
Sodium Salt

>  <CAS> (159)
76584-70-8

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/04272014552D

 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> (160)
160

>  <Formula> (160)
C11H15NO5

>  <MolWeight> (160)
241.2405

>  <Cat> (160)
S1736

>  <Name> (160)
Methocarbamol (Robaxin)

>  <Synonyms> (160)
Robaxin

>  <Target> (160)
Carbonic Anhydrase

>  <Form> (160)
Free Base

>  <CAS> (160)
532-03-6

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/04272014552D

 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> (161)
161

>  <Formula> (161)
C10H7N3S

>  <MolWeight> (161)
201.24768

>  <Cat> (161)
S1739

>  <Name> (161)
Thiabendazole

>  <Synonyms> (161)
Mintezol, Equizole

>  <Target> (161)
P450 (e.g. CYP17)

>  <Form> (161)
Free Base

>  <CAS> (161)
148-79-8

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

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/04272014552D

 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> (162)
162

>  <Formula> (162)
C21H26N2O7

>  <MolWeight> (162)
418.44034

>  <Cat> (162)
S1747

>  <Name> (162)
Nimodipine (Nimotop)

>  <Synonyms> (162)
Nimotop

>  <Target> (162)
Autophagy,Calcium Channel

>  <Form> (162)
Free Base

>  <CAS> (162)
66085-59-4

>  <URL> (162)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/04272014552D

 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> (163)
163

>  <Formula> (163)
C22H24N2O9

>  <MolWeight> (163)
460.43396

>  <Cat> (163)
S1773

>  <Name> (163)
Oxytetracycline (Terramycin)

>  <Synonyms> (163)
Terramycin, Liquamycin

>  <Target> (163)
NULL

>  <Form> (163)
Free Base

>  <CAS> (163)
79-57-2

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/04272014552D

 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> (164)
164

>  <Formula> (164)
C5H5N5S

>  <MolWeight> (164)
167.1917

>  <Cat> (164)
S1774

>  <Name> (164)
Thioguanine

>  <Synonyms> (164)
6-Thioguanine

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/04272014552D

 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> (165)
165

>  <Formula> (165)
C10H11F3N2O5

>  <MolWeight> (165)
296.1999496

>  <Cat> (165)
S1778

>  <Name> (165)
Trifluridine (Viroptic)

>  <Synonyms> (165)
Viroptic, Trifluorothymidine

>  <Target> (165)
NULL

>  <Form> (165)
Free Base

>  <CAS> (165)
70-00-8

>  <URL> (165)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/04272014552D

 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> (166)
166

>  <Formula> (166)
C8H12N4O5

>  <MolWeight> (166)
244.20468

>  <Cat> (166)
S1782

>  <Name> (166)
Azacitidine (Vidaza)

>  <Synonyms> (166)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
320-67-2

>  <URL> (166)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/04272014552D

 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> (167)
167

>  <Formula> (167)
C10H13N5O4

>  <MolWeight> (167)
267.24132

>  <Cat> (167)
S1784

>  <Name> (167)
Vidarabine (Vira-A)

>  <Synonyms> (167)
Vira-A

>  <Target> (167)
5-alpha Reductase 

>  <Form> (167)
Free Base

>  <CAS> (167)
5536-17-4

>  <URL> (167)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/04272014552D

 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
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 16 11  1  0  0  0  0
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 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
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 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> (168)
168

>  <Formula> (168)
C32H32O13S

>  <MolWeight> (168)
656.65368

>  <Cat> (168)
S1787

>  <Name> (168)
Teniposide (Vumon)

>  <Synonyms> (168)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (168)
Topoisomerase

>  <Form> (168)
Free Base

>  <CAS> (168)
29767-20-2

>  <URL> (168)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/04272014552D

 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
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    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
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    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.5307    0.0000 O   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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    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C43H51N3O11

>  <MolWeight> (169)
785.87854

>  <Cat> (169)
S1790

>  <Name> (169)
Rifaximin (Xifaxan)

>  <Synonyms> (169)
Rifacol, Fatroximin

>  <Target> (169)
DNA/RNA Synthesis

>  <Form> (169)
Free Base

>  <CAS> (169)
80621-81-4

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

$$$$
Baricitinib.cdx
csChFnd80/04272014552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    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
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (170)
170

>  <Formula> (170)
C16H17N7O2S

>  <MolWeight> (170)
371.41688

>  <Cat> (170)
S2851

>  <Name> (170)
Baricitinib (LY3009104)

>  <Synonyms> (170)
INCB 28050

>  <Target> (170)
JAK

>  <Form> (170)
Free Base

>  <CAS> (170)
1187594-09-7

>  <URL> (170)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CEENU (lomustine).cdx
csChFnd80/04272014552D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C9H16ClN3O2

>  <MolWeight> (171)
233.69524

>  <Cat> (171)
S1840

>  <Name> (171)
Lomustine (CeeNU)

>  <Synonyms> (171)
CCNU 

>  <Target> (171)
DNA/RNA Synthesis

>  <Form> (171)
Free Base

>  <CAS> (171)
13010-47-4

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

$$$$
Daidzein.cdx
csChFnd80/04272014552D

 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
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C15H10O4

>  <MolWeight> (172)
254.2375

>  <Cat> (172)
S1849

>  <Name> (172)
Daidzein

>  <Synonyms> (172)
N/A

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
486-66-8 

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/04272014552D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 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> (173)
173

>  <Formula> (173)
C6H7N3O

>  <MolWeight> (173)
137.13928

>  <Cat> (173)
S1937

>  <Name> (173)
Isoniazid (Tubizid)

>  <Synonyms> (173)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (173)
Angiogenesis

>  <Form> (173)
Free Base

>  <CAS> (173)
54-85-3

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

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/04272014552D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C18H20FN3O4

>  <MolWeight> (174)
361.3675032

>  <Cat> (174)
S1940

>  <Name> (174)
Levofloxacin (Levaquin)

>  <Synonyms> (174)
Fluoroquinolone

>  <Target> (174)
Topoisomerase

>  <Form> (174)
Free Base

>  <CAS> (174)
100986-85-4

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

$$$$
MENADIONE (menadione).cdx
csChFnd80/04272014552D

 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> (175)
175

>  <Formula> (175)
C11H8O2

>  <MolWeight> (175)
172.18002

>  <Cat> (175)
S1949

>  <Name> (175)
Menadione

>  <Synonyms> (175)
Vitamin K3

>  <Target> (175)
DNA/RNA Synthesis,phosphatase

>  <Form> (175)
Free Base

>  <CAS> (175)
58-27-5

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/04272014552D

 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> (176)
176

>  <Formula> (176)
C4H12ClN5

>  <MolWeight> (176)
165.62458

>  <Cat> (176)
S1950

>  <Name> (176)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (176)
Glucophage, Riomet, Diabex

>  <Target> (176)
Others

>  <Form> (176)
Hydrochloride

>  <CAS> (176)
1115-70-4

>  <URL> (176)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/04272014552D

 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> (177)
177

>  <Formula> (177)
C12H8O4

>  <MolWeight> (177)
216.18952

>  <Cat> (177)
S1952

>  <Name> (177)
Methoxsalen (Oxsoralen)

>  <Synonyms> (177)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (177)
P450 (e.g. CYP17)

>  <Form> (177)
Free Base

>  <CAS> (177)
298-81-7

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04272014552D

 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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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 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> (178)
178

>  <Formula> (178)
C32H37NO8

>  <MolWeight> (178)
563.63808

>  <Cat> (178)
S1972

>  <Name> (178)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (178)
Istubal

>  <Target> (178)
Estrogen/progestogen Receptor

>  <Form> (178)
Citrate

>  <CAS> (178)
54965-24-1

>  <URL> (178)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/04272014552D

 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> (179)
179

>  <Formula> (179)
C7H10N2OS

>  <MolWeight> (179)
170.2321

>  <Cat> (179)
S1988

>  <Name> (179)
Propylthiouracil

>  <Synonyms> (179)
6-n-Propylthiouracil

>  <Target> (179)
Others

>  <Form> (179)
Free Base

>  <CAS> (179)
51-52-5

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

$$$$
Silymarin.cdx
csChFnd80/04272014552D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  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  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 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  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
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C25H22O10

>  <MolWeight> (180)
482.43618

>  <Cat> (180)
S2358

>  <Name> (180)
Silymarin (Silybin B)

>  <Synonyms> (180)
Silybin B, Silibinin B

>  <Target> (180)
NULL

>  <Form> (180)
Free Base

>  <CAS> (180)
65666-07-1

>  <URL> (180)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/04272014552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    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
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C20H20O7

>  <MolWeight> (181)
372.3686

>  <Cat> (181)
S2363

>  <Name> (181)
Tangeretin (Tangeritin)

>  <Synonyms> (181)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (181)
ROS

>  <Form> (181)
Free Base

>  <CAS> (181)
481-53-8

>  <URL> (181)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/04272014552D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C19H18O3

>  <MolWeight> (182)
294.34442

>  <Cat> (182)
S2365

>  <Name> (182)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (182)
Tanshinone B, Tanshinone II

>  <Target> (182)
Lipase

>  <Form> (182)
Free Base

>  <CAS> (182)
568-72-9

>  <URL> (182)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/04272014552D

 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
    4.8371    2.8000    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
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   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
    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
    8.4744    4.9000    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
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   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
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    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
 11 12  2  0  0  0  0
 13  9  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
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  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
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  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> (183)
183

>  <Formula> (183)
C33H42O19

>  <MolWeight> (183)
742.67518

>  <Cat> (183)
S2369

>  <Name> (183)
Troxerutin

>  <Synonyms> (183)
Trihydroxyethylrutin, Troxerutin

>  <Target> (183)
Thrombin

>  <Form> (183)
Free Base

>  <CAS> (183)
7085-55-4

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

$$$$
Aloin.cdx
csChFnd80/04272014552D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    7.6879    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    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
    9.6911    3.4951    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  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  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C21H22O9

>  <MolWeight> (184)
418.39398

>  <Cat> (184)
S2375

>  <Name> (184)
Aloin (Barbaloin)

>  <Synonyms> (184)
Barbaloin

>  <Target> (184)
Tyrosinase

>  <Form> (184)
Free Base

>  <CAS> (184)
1415-73-2 

>  <URL> (184)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Indirubin.cdx
csChFnd80/04272014552D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  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> (185)
185

>  <Formula> (185)
C16H10N2O2

>  <MolWeight> (185)
262.2628

>  <Cat> (185)
S2386

>  <Name> (185)
Indirubin

>  <Synonyms> (185)
N/A

>  <Target> (185)
GSK-3

>  <Form> (185)
Free Base

>  <CAS> (185)
479-41-4 

>  <URL> (185)
http://www.selleckchem.com/products/Indirubin.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/04272014552D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2044    3.4673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  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
  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
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  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
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C27H34O14

>  <MolWeight> (186)
582.55046

>  <Cat> (186)
S2389

>  <Name> (186)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (186)
Naringin DC

>  <Target> (186)
Phospholipase (e.g. PLA)

>  <Form> (186)
Free Base

>  <CAS> (186)
18916-17-1

>  <URL> (186)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Quercetin.cdx
csChFnd80/04272014552D

 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  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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C15H10O7

>  <MolWeight> (187)
302.2357

>  <Cat> (187)
S2391

>  <Name> (187)
Quercetin (Sophoretin)

>  <Synonyms> (187)
Meletin, Quercetine

>  <Target> (187)
PI3K, PKC, Src, Sirtuin

>  <Form> (187)
Free Base

>  <CAS> (187)
117-39-5

>  <URL> (187)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/04272014552D

 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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    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
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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> (188)
188

>  <Formula> (188)
C15H12O5

>  <MolWeight> (188)
272.25278

>  <Cat> (188)
S2394

>  <Name> (188)
Naringenin

>  <Synonyms> (188)
N/A

>  <Target> (188)
P450

>  <Form> (188)
Free Base

>  <CAS> (188)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/04272014552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (189)
189

>  <Formula> (189)
C14H20O7

>  <MolWeight> (189)
300.3044

>  <Cat> (189)
S2396

>  <Name> (189)
Salidroside (Rhodioloside)

>  <Synonyms> (189)
Rhodioloside

>  <Target> (189)
Others

>  <Form> (189)
Free Base

>  <CAS> (189)
10338-51-9

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

$$$$
Pramipexole.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (190)
190

>  <Formula> (190)
C10H21Cl2N3OS

>  <MolWeight> (190)
302.26424

>  <Cat> (190)
S2011

>  <Name> (190)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (190)
Mirapex 

>  <Target> (190)
Dopamine Receptor

>  <Form> (190)
Dihydrochloride monohydrate

>  <CAS> (190)
191217-81-9

>  <URL> (190)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C17H14Cl2F2N2O3

>  <MolWeight> (191)
403.2074664

>  <Cat> (191)
S2131

>  <Name> (191)
Roflumilast (Daxas)

>  <Synonyms> (191)
Daxas

>  <Target> (191)
PDE

>  <Form> (191)
Free Base

>  <CAS> (191)
162401-32-3

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

$$$$
Dexamethasone acetate.cdx
csChFnd80/04272014552D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C24H31FO6

>  <MolWeight> (192)
434.4977432

>  <Cat> (192)
S3124

>  <Name> (192)
Dexamethasone acetate

>  <Synonyms> (192)
N/A

>  <Target> (192)
IL Receptor,Autophagy

>  <Form> (192)
Free Base

>  <CAS> (192)
1177-87-3

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

$$$$
LDE225.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C26H26F3N3O3

>  <MolWeight> (193)
485.4981496

>  <Cat> (193)
S2151

>  <Name> (193)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (193)
N/A 

>  <Target> (193)
Smoothened

>  <Form> (193)
Free Base

>  <CAS> (193)
956697-53-3

>  <URL> (193)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C20H20N4O

>  <MolWeight> (194)
332.399

>  <Cat> (194)
S2158

>  <Name> (194)
KW 2449

>  <Synonyms> (194)
N/A

>  <Target> (194)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (194)
Free Base

>  <CAS> (194)
1000669-72-6

>  <URL> (194)
http://www.selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/04272014552D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
C24H30ClN3O5

>  <MolWeight> (195)
475.9651

>  <Cat> (195)
S2170

>  <Name> (195)
ITF2357 (Givinostat)

>  <Synonyms> (195)
N/A 

>  <Target> (195)
HDAC 

>  <Form> (195)
Chloride

>  <CAS> (195)
732302-99-7

>  <URL> (195)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/04272014552D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (196)
196

>  <Formula> (196)
C9H6O4

>  <MolWeight> (196)
178.14154

>  <Cat> (196)
S2554

>  <Name> (196)
Daphnetin

>  <Synonyms> (196)
N/A 

>  <Target> (196)
DNA/RNA Synthesis

>  <Form> (196)
Free Base

>  <CAS> (196)
486-35-1

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

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C7H17Cl2N2O3P

>  <MolWeight> (197)
279.101241

>  <Cat> (197)
S2057

>  <Name> (197)
Cyclophosphamide monohydrate

>  <Synonyms> (197)
N/A

>  <Target> (197)
DNA alkylator

>  <Form> (197)
Monohydrate

>  <CAS> (197)
6055-19-2

>  <URL> (197)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (198)
198

>  <Formula> (198)
C19H20N4O

>  <MolWeight> (198)
320.3883

>  <Cat> (198)
S2178

>  <Name> (198)
AG14361

>  <Synonyms> (198)
N/A

>  <Target> (198)
PARP

>  <Form> (198)
Free Base

>  <CAS> (198)
328543-09-5

>  <URL> (198)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C23H25ClFN7O

>  <MolWeight> (199)
469.9423032

>  <Cat> (199)
S2179

>  <Name> (199)
Gandotinib (LY2784544)

>  <Synonyms> (199)
N/A

>  <Target> (199)
JAK 

>  <Form> (199)
Free Base

>  <CAS> (199)
1229236-86-5

>  <URL> (199)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C14H19BCl2N2O4

>  <MolWeight> (200)
361.02866

>  <Cat> (200)
S2180

>  <Name> (200)
Ixazomib (MLN2238)

>  <Synonyms> (200)
N/A

>  <Target> (200)
Proteasome 

>  <Form> (200)
Free Base

>  <CAS> (200)
1072833-77-2

>  <URL> (200)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C20H23BCl2N2O9

>  <MolWeight> (201)
517.12162

>  <Cat> (201)
S2181

>  <Name> (201)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (201)
N/A

>  <Target> (201)
Proteasome

>  <Form> (201)
Free Base

>  <CAS> (201)
1201902-80-8

>  <URL> (201)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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csChFnd80/04272014552D

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M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C20H22F3N5O

>  <MolWeight> (202)
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>  <Cat> (202)
S2198

>  <Name> (202)
SGI-1776 free base

>  <Synonyms> (202)
N/A

>  <Target> (202)
Pim

>  <Form> (202)
Free Base

>  <CAS> (202)
1025065-69-3

>  <URL> (202)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
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>  <Mol_ID> (203)
203

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N/A

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PI3K

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Free Base

>  <CAS> (203)
900185-01-5 

>  <URL> (203)
http://www.selleckchem.com/products/PIK-293.html

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csChFnd80/04272014552D

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M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C18H16F2N6

>  <MolWeight> (204)
354.3566464

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S2214

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AZ 960

>  <Synonyms> (204)
N/A

>  <Target> (204)
JAK

>  <Form> (204)
Free Base

>  <CAS> (204)
905586-69-8

>  <URL> (204)
http://www.selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (205)
205

>  <Formula> (205)
C23H26F2N2O4

>  <MolWeight> (205)
432.4603464

>  <Cat> (205)
S2215

>  <Name> (205)
DAPT (GSI-IX)

>  <Synonyms> (205)
GSI-IX

>  <Target> (205)
Gamma-secretase, Beta Amyloid

>  <Form> (205)
Free Base

>  <CAS> (205)
208255-80-5

>  <URL> (205)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
irinotecan.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (206)
206

>  <Formula> (206)
C33H45ClN4O9

>  <MolWeight> (206)
677.1848

>  <Cat> (206)
S2217

>  <Name> (206)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (206)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (206)
Topoisomerase

>  <Form> (206)
HCl & trihydrat

>  <CAS> (206)
136572-09-3

>  <URL> (206)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C16H16N6O

>  <MolWeight> (207)
308.33784

>  <Cat> (207)
S2218

>  <Name> (207)
Torkinib (PP242)

>  <Synonyms> (207)
TORKinib 

>  <Target> (207)
mTOR

>  <Form> (207)
Free Base

>  <CAS> (207)
1092351-67-1

>  <URL> (207)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C23H22N6O2

>  <MolWeight> (208)
414.45978

>  <Cat> (208)
S2219

>  <Name> (208)
Momelotinib (CYT387)

>  <Synonyms> (208)
CYT 11387 

>  <Target> (208)
JAK 

>  <Form> (208)
Free Base

>  <CAS> (208)
1056634-68-4

>  <URL> (208)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/04272014552D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C22H18O11

>  <MolWeight> (209)
458.37172

>  <Cat> (209)
S2250

>  <Name> (209)
(-)-Epigallocatechin gallate

>  <Synonyms> (209)
EGCG

>  <Target> (209)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (209)
Free Base

>  <CAS> (209)
989-51-5

>  <URL> (209)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C20H30O5

>  <MolWeight> (210)
350.4492

>  <Cat> (210)
S2261

>  <Name> (210)
Andrographolide

>  <Synonyms> (210)
N/A

>  <Target> (210)
NF-¦ÊB

>  <Form> (210)
Free Base

>  <CAS> (210)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/04272014552D

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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C15H10O5

>  <MolWeight> (211)
270.2369

>  <Cat> (211)
S2262

>  <Name> (211)
Apigenin

>  <Synonyms> (211)
N/A

>  <Target> (211)
P450

>  <Form> (211)
Free Base

>  <CAS> (211)
520-36-5

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

$$$$
Arbutin.cdx
csChFnd80/04272014552D

 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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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C12H16O7

>  <MolWeight> (212)
272.25124

>  <Cat> (212)
S2263

>  <Name> (212)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (212)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (212)
Estrogen/progestogen Receptor

>  <Form> (212)
Free Base

>  <CAS> (212)
497-76-7

>  <URL> (212)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/04272014552D

 38 42  0  0  0  0  0  0  0  0999 V2000
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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
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 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C30H48O5

>  <MolWeight> (213)
488.69912

>  <Cat> (213)
S2266

>  <Name> (213)
Asiatic acid

>  <Synonyms> (213)
N/A

>  <Target> (213)
p38 MAPK

>  <Form> (213)
Free Base

>  <CAS> (213)
464-92-6

>  <URL> (213)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalin.cdx
csChFnd80/04272014552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C21H18O11

>  <MolWeight> (214)
446.36102

>  <Cat> (214)
S2269

>  <Name> (214)
Baicalin

>  <Synonyms> (214)
N/A

>  <Target> (214)
GABA Receptor

>  <Form> (214)
Free Base

>  <CAS> (214)
21967-41-9

>  <URL> (214)
http://www.selleckchem.com/products/Baicalin.html

$$$$
>  <Mol_ID> (215)
215

>  <Cat> (215)
s1835

>  <Name> (215)
Azithromycin

>  <Synonyms> (215)
CP-62993, XZ-450

>  <Target> (215)
autophagy

>  <Form> (215)
Free Base

>  <CAS> (215)
83905-01-5

>  <URL> (215)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/04272014552D

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 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C24H33ClN4O6

>  <MolWeight> (216)
508.99502

>  <Cat> (216)
S2228

>  <Name> (216)
Belnacasan (VX-765)

>  <Synonyms> (216)
N/A

>  <Target> (216)
Caspase

>  <Form> (216)
Free Base

>  <CAS> (216)
273404-37-8

>  <URL> (216)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/04272014552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 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
  2 15  1  6  0  0  0
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  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> (217)
217

>  <Formula> (217)
C14H16O9

>  <MolWeight> (217)
328.27144

>  <Cat> (217)
S2270

>  <Name> (217)
Bergenin (Cuscutin)

>  <Synonyms> (217)
Cuscutin

>  <Target> (217)
Others

>  <Form> (217)
Free Base

>  <CAS> (217)
477-90-7

>  <URL> (217)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Chlorogenic acid.cdx
csChFnd80/04272014552D

 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
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    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  6  0  0  0
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C16H18O9

>  <MolWeight> (218)
354.30872

>  <Cat> (218)
S2280

>  <Name> (218)
Chlorogenic acid

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <CAS> (218)
327-97-9

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

$$$$
Chrysin.cdx
csChFnd80/04272014552D

 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
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 10  4  1  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> (219)
219

>  <Formula> (219)
C15H10O4

>  <MolWeight> (219)
254.2375

>  <Cat> (219)
S2281

>  <Name> (219)
Chrysin

>  <Synonyms> (219)
N/A

>  <Target> (219)
Others

>  <Form> (219)
Free Base

>  <CAS> (219)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/04272014552D

 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
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    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
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 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> (220)
220

>  <Formula> (220)
C19H20O3

>  <MolWeight> (220)
296.3603

>  <Cat> (220)
S2285

>  <Name> (220)
Cryptotanshinone

>  <Synonyms> (220)
N/A

>  <Target> (220)
STAT

>  <Form> (220)
Free Base

>  <CAS> (220)
35825-57-1

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

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/04272014552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0  0  0  0
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 16 17  2  0  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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  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 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> (221)
221

>  <Formula> (221)
C20H25ClN2O5

>  <MolWeight> (221)
408.8759

>  <Cat> (221)
S1905

>  <Name> (221)
Amlodipine (Norvasc)

>  <Synonyms> (221)
Istin, Norvasc, Caduet

>  <Target> (221)
Calcium Channel

>  <Form> (221)
Free Base

>  <CAS> (221)
88150-42-9

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

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/04272014552D

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    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
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  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> (222)
222

>  <Formula> (222)
C7H16ClNO3

>  <MolWeight> (222)
197.65984

>  <Cat> (222)
S2293

>  <Name> (222)
DL-Carnitine hydrochloride

>  <Synonyms> (222)
N/A

>  <Target> (222)
Others

>  <Form> (222)
Hydrochloride

>  <CAS> (222)
461-05-2

>  <URL> (222)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/04272014552D

 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
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    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C20H16N2O5

>  <MolWeight> (223)
364.35144

>  <Cat> (223)
S2423

>  <Name> (223)
10-Hydroxycamptothecin

>  <Synonyms> (223)
N/A 

>  <Target> (223)
Topoisomerase

>  <Form> (223)
Free Base

>  <CAS> (223)
19685-09-7

>  <URL> (223)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/04272014552D

 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
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    8.4786    6.2927    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
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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
  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> (224)
224

>  <Formula> (224)
C15H10O6

>  <MolWeight> (224)
286.2363

>  <Cat> (224)
S2298

>  <Name> (224)
Fisetin (Fustel)

>  <Synonyms> (224)
Fustel, Viset

>  <Target> (224)
Sirtuin

>  <Form> (224)
Free Base

>  <CAS> (224)
528-48-3

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/04272014552D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C42H62O16

>  <MolWeight> (225)
822.93208

>  <Cat> (225)
S2302

>  <Name> (225)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (225)
N/A

>  <Target> (225)
Others

>  <Form> (225)
Free Base

>  <CAS> (225)
1405-86-3

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

$$$$
Hesperetin.cdx
csChFnd80/04272014552D

 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
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    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
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    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
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
  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> (226)
226

>  <Formula> (226)
C16H14O6

>  <MolWeight> (226)
302.27876

>  <Cat> (226)
S2308

>  <Name> (226)
Hesperetin

>  <Synonyms> (226)
N/A

>  <Target> (226)
Histamine Receptor

>  <Form> (226)
Free Base

>  <CAS> (226)
520-33-2

>  <URL> (226)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/04272014552D

 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
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    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
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    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
    8.4828    0.0000    0.0000 O   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
   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
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    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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 11  1  0  0  0  0
  5 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 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 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 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> (227)
227

>  <Formula> (227)
C28H34O15

>  <MolWeight> (227)
610.56056

>  <Cat> (227)
S2309

>  <Name> (227)
Hesperidin

>  <Synonyms> (227)
N/A

>  <Target> (227)
NULL

>  <Form> (227)
Free Base

>  <CAS> (227)
520-26-3

>  <URL> (227)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/04272014552D

 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
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  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> (228)
228

>  <Formula> (228)
C18H18O2

>  <MolWeight> (228)
266.33432

>  <Cat> (228)
S2310

>  <Name> (228)
Honokiol

>  <Synonyms> (228)
N/A

>  <Target> (228)
Akt, MEK

>  <Form> (228)
Free Base

>  <CAS> (228)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/04272014552D

 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
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    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
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (229)
229

>  <Formula> (229)
C9H9NO

>  <MolWeight> (229)
147.17386

>  <Cat> (229)
S2313

>  <Name> (229)
Indole-3-carbinol

>  <Synonyms> (229)
N/A

>  <Target> (229)
NF-¦ÊB

>  <Form> (229)
Free Base

>  <CAS> (229)
700-06-1

>  <URL> (229)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/04272014552D

 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
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    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
    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
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  1  2  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  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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  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> (230)
230

>  <Formula> (230)
C15H10O6

>  <MolWeight> (230)
286.2363

>  <Cat> (230)
S2314

>  <Name> (230)
Kaempferol

>  <Synonyms> (230)
N/A

>  <Target> (230)
Estrogen/progestogen Receptor modulator

>  <Form> (230)
Free Base

>  <CAS> (230)
520-18-3

>  <URL> (230)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Magnolol.cdx
csChFnd80/04272014552D

 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> (231)
231

>  <Formula> (231)
C18H18O2

>  <MolWeight> (231)
266.33432

>  <Cat> (231)
S2321

>  <Name> (231)
Magnolol

>  <Synonyms> (231)
2,2'-Bichavicol

>  <Target> (231)
NF-¦ÊB

>  <Form> (231)
Free Base

>  <CAS> (231)
528-43-8

>  <URL> (231)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/04272014552D

 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
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    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
    7.2662    2.3795    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
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    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
  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> (232)
232

>  <Formula> (232)
C15H12O8

>  <MolWeight> (232)
320.25098

>  <Cat> (232)
S2325

>  <Name> (232)
Morin hydrate (Aurantica)

>  <Synonyms> (232)
N/A

>  <Target> (232)
Others

>  <Form> (232)
Hydrate

>  <CAS> (232)
6202-27-3

>  <URL> (232)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/04272014552D

 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  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
   10.8993    6.2903    0.0000 O   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    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
  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> (233)
233

>  <Formula> (233)
C15H10O8

>  <MolWeight> (233)
318.2351

>  <Cat> (233)
S2326

>  <Name> (233)
Myricetin (Cannabiscetin)

>  <Synonyms> (233)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (233)
NULL

>  <Form> (233)
Free Base

>  <CAS> (233)
529-44-2

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

$$$$
Myricitrin.cdx
csChFnd80/04272014552D

 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
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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> (234)
234

>  <Formula> (234)
C21H20O12

>  <MolWeight> (234)
464.3763

>  <Cat> (234)
S2327

>  <Name> (234)
Myricitrin (Myricitrine)

>  <Synonyms> (234)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (234)
PKC

>  <Form> (234)
Free Base

>  <CAS> (234)
17912-87-7

>  <URL> (234)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/04272014552D

 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> (235)
235

>  <Formula> (235)
C12H12N2O3

>  <MolWeight> (235)
232.23528

>  <Cat> (235)
S2328

>  <Name> (235)
Nalidixic acid (NegGram)

>  <Synonyms> (235)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (235)
Topoisomerase

>  <Form> (235)
Free Base

>  <CAS> (235)
389-08-2

>  <URL> (235)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/04272014552D

 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
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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> (236)
236

>  <Formula> (236)
C27H32O14

>  <MolWeight> (236)
580.53458

>  <Cat> (236)
S2329

>  <Name> (236)
Naringin (Naringoside)

>  <Synonyms> (236)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (236)
P450 (e.g. CYP17)

>  <Form> (236)
Free Base

>  <CAS> (236)
10236-47-2 

>  <URL> (236)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/04272014552D

 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
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    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> (237)
237

>  <Formula> (237)
C21H22O8

>  <MolWeight> (237)
402.39458

>  <Cat> (237)
S2333

>  <Name> (237)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (237)
N/A 

>  <Target> (237)
MMP

>  <Form> (237)
Free Base

>  <CAS> (237)
478-01-3

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

$$$$
Parthenolide.cdx
csChFnd80/04272014552D

 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> (238)
238

>  <Formula> (238)
C15H20O3

>  <MolWeight> (238)
248.3175

>  <Cat> (238)
S2341

>  <Name> (238)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (238)
N/A 

>  <Target> (238)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (238)
Free Base

>  <CAS> (238)
20554-84-1

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

$$$$
Phloretin.cdx
csChFnd80/04272014552D

 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> (239)
239

>  <Formula> (239)
C15H14O5

>  <MolWeight> (239)
274.26866

>  <Cat> (239)
S2342

>  <Name> (239)
Phloretin

>  <Synonyms> (239)
Dihydronaringenin

>  <Target> (239)
SGLT

>  <Form> (239)
Free Base

>  <CAS> (239)
60-82-2

>  <URL> (239)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/04272014552D

 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
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    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
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 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> (240)
240

>  <Formula> (240)
C15H14O9

>  <MolWeight> (240)
338.26626

>  <Cat> (240)
S2347

>  <Name> (240)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (240)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (240)
Others

>  <Form> (240)
Dihydrate

>  <CAS> (240)
6151-25-3

>  <URL> (240)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/04272014552D

 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
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  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
    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
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
 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
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 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
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C27H30O16

>  <MolWeight> (241)
610.5175

>  <Cat> (241)
S2350

>  <Name> (241)
Rutin (Rutoside)

>  <Synonyms> (241)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (241)
NULL

>  <Form> (241)
Free Base

>  <CAS> (241)
153-18-4

>  <URL> (241)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Sclareol.cdx
csChFnd80/04272014552D

 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
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    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
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    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
 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
 15 18  1  0  0  0  0
 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> (242)
242

>  <Formula> (242)
C20H36O2

>  <MolWeight> (242)
308.49864

>  <Cat> (242)
S2354

>  <Name> (242)
Sclareol

>  <Synonyms> (242)
N/A

>  <Target> (242)
Others

>  <Form> (242)
Free Base

>  <CAS> (242)
515-03-7

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

$$$$
Dihydromyricetin.cdx
csChFnd80/04272014552D

 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
    0.0000    4.1927    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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    8.4786    3.4927    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
    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
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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
  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
  9 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
 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> (243)
243

>  <Formula> (243)
C15H12O8

>  <MolWeight> (243)
320.25098

>  <Cat> (243)
S2399

>  <Name> (243)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (243)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <CAS> (243)
27200-12-0

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

$$$$
Sodium Danshensu.cdx
csChFnd80/04272014552D

 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
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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> (244)
244

>  <Formula> (244)
C9H9NaO5

>  <MolWeight> (244)
220.15453

>  <Cat> (244)
S2401

>  <Name> (244)
Sodium Danshensu

>  <Synonyms> (244)
N/A

>  <Target> (244)
P450

>  <Form> (244)
Sodium Salt

>  <CAS> (244)
67920-52-9

>  <URL> (244)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Sophocarpine.cdx
csChFnd80/04272014552D

 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
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  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> (245)
245

>  <Formula> (245)
C15H22N2O

>  <MolWeight> (245)
246.34798

>  <Cat> (245)
S2405

>  <Name> (245)
Sophocarpine

>  <Synonyms> (245)
N/A

>  <Target> (245)
Others

>  <Form> (245)
Free Base

>  <CAS> (245)
6483-15-4

>  <URL> (245)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/04272014552D

 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
    1.2124    0.0000    0.0000 O   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    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> (246)
246

>  <Formula> (246)
C15H10O4

>  <MolWeight> (246)
254.2375

>  <Cat> (246)
S2406

>  <Name> (246)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (246)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (246)
EGFR, mTOR

>  <Form> (246)
Free Base

>  <CAS> (246)
481-74-3

>  <URL> (246)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/04272014552D

 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> (247)
247

>  <Formula> (247)
C15H24O2

>  <MolWeight> (247)
236.34986

>  <Cat> (247)
S2407

>  <Name> (247)
Curcumol

>  <Synonyms> (247)
N/A

>  <Target> (247)
JAK

>  <Form> (247)
Free Base

>  <CAS> (247)
4871-97-0

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

$$$$
Astragaloside A.cdx
csChFnd80/04272014552D

 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
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    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  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  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
 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> (248)
248

>  <Formula> (248)
C41H68O14

>  <MolWeight> (248)
784.97022

>  <Cat> (248)
S2415

>  <Name> (248)
Astragaloside A

>  <Synonyms> (248)
Cyclosiversioside F

>  <Target> (248)
Calcium Channel

>  <Form> (248)
Free Base

>  <CAS> (248)
83207-58-3

>  <URL> (248)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Clonidine HCl.cdx
csChFnd80/04272014552D

 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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  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  2  0  0  0  0
M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C9H10Cl3N3

>  <MolWeight> (249)
266.5548

>  <Cat> (249)
S2458

>  <Name> (249)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (249)
Catapres

>  <Target> (249)
Adrenergic Receptor

>  <Form> (249)
Hydrochloride

>  <CAS> (249)
4205-91-8

>  <URL> (249)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Loperamide HCl.cdx
csChFnd80/04272014552D

 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
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250

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C29H34Cl2N2O2

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513.49846

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S2480

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Loperamide hydrochloride

>  <Synonyms> (250)
N/A

>  <Target> (250)
Opioid Receptor

>  <Form> (250)
Hydrochloride

>  <CAS> (250)
34552-83-5

>  <URL> (250)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
LY 411575.cdx
csChFnd80/04272014552D

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251

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S2714

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LY411575

>  <Synonyms> (251)
N/A 

>  <Target> (251)
Gamma-secretase

>  <Form> (251)
Free Base

>  <CAS> (251)
209984-57-6

>  <URL> (251)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TAK-901.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (252)
252

>  <Formula> (252)
C28H32N4O3S

>  <MolWeight> (252)
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>  <Cat> (252)
S2718

>  <Name> (252)
TAK-901

>  <Synonyms> (252)
N/A

>  <Target> (252)
Aurora Kinase

>  <Form> (252)
Free Base

>  <CAS> (252)
934541-31-8

>  <URL> (252)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/04272014552D

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 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C26H35N7O2S

>  <MolWeight> (253)
509.6668

>  <Cat> (253)
S2692

>  <Name> (253)
TG101209

>  <Synonyms> (253)
N/A

>  <Target> (253)
Flt, JAK, c-RET

>  <Form> (253)
Free Base

>  <CAS> (253)
936091-14-4

>  <URL> (253)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/04272014552D

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 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C28H21N7OS

>  <MolWeight> (254)
503.57764

>  <Cat> (254)
S2719

>  <Name> (254)
AMG 900

>  <Synonyms> (254)
N/A

>  <Target> (254)
Aurora Kinase

>  <Form> (254)
Free Base

>  <CAS> (254)
945595-80-2

>  <URL> (254)
http://www.selleckchem.com/products/amg-900.html

$$$$

csChFnd80/04272014552D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C22H30Cl2N4O6

>  <MolWeight> (255)
517.4028

>  <Cat> (255)
S2485

>  <Name> (255)
Mitoxantrone 2HCl

>  <Synonyms> (255)
NSC-301739

>  <Target> (255)
Topoisomerase

>  <Form> (255)
Dihydrochloride

>  <CAS> (255)
70476-82-3

>  <URL> (255)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Nitrendipine.cdx
csChFnd80/04272014552D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C18H20N2O6

>  <MolWeight> (256)
360.3612

>  <Cat> (256)
S2491

>  <Name> (256)
Nitrendipine

>  <Synonyms> (256)
N/A

>  <Target> (256)
Calcium Channel

>  <Form> (256)
Free Base

>  <CAS> (256)
39562-70-4

>  <URL> (256)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/04272014552D

 45 47  0  0  0  0  0  0  0  0999 V2000
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 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
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 41 42  2  0  0  0  0
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 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C31H35N2NaO11

>  <MolWeight> (257)
634.60617

>  <Cat> (257)
S2492

>  <Name> (257)
Novobiocin sodium (Albamycin)

>  <Synonyms> (257)
Albamycin, Cathomycin

>  <Target> (257)
Topoisomerase

>  <Form> (257)
Sodium Salt

>  <CAS> (257)
1476-53-5

>  <URL> (257)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/04272014552D

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    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
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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 32  1  0  0  0  0
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 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> (258)
258

>  <Formula> (258)
C25H17F2N5O3S

>  <MolWeight> (258)
505.4959864

>  <Cat> (258)
S2658

>  <Name> (258)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (258)
N/A 

>  <Target> (258)
PI3K, mTOR

>  <Form> (258)
Free Base

>  <CAS> (258)
1086062-66-9 

>  <URL> (258)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/04272014552D

 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
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  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
  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 25 26  1  0  0  0  0
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  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C22H38O7

>  <MolWeight> (259)
414.53292

>  <Cat> (259)
S2532

>  <Name> (259)
L-Ascorbyl 6-palmitate

>  <Synonyms> (259)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (259)
Others

>  <Form> (259)
Free Base

>  <CAS> (259)
137-66-6

>  <URL> (259)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/04272014552D

 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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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  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
 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
 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> (260)
260

>  <Formula> (260)
C19H18ClN3O5S

>  <MolWeight> (260)
435.88132

>  <Cat> (260)
S3002

>  <Name> (260)
Rivaroxaban (Xarelto)

>  <Synonyms> (260)
N/A 

>  <Target> (260)
Factor Xa

>  <Form> (260)
Free Base

>  <CAS> (260)
366789-02-8

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

$$$$
CP-690550 citrate.cdx
csChFnd80/04272014552D

 36 37  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
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N/A 

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JAK

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Citrate

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540737-29-9

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CAL-101 (GS-1101)

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CAL101

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PI3K 

>  <Form> (262)
Free Base

>  <CAS> (262)
870281-82-6

>  <URL> (262)
http://www.selleckchem.com/products/CAL-101.html

$$$$
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N/A 

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PI3K 

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Free Base

>  <CAS> (263)
900185-02-6

>  <URL> (263)
http://www.selleckchem.com/products/PIK-294.html

$$$$
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APC

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>  <CAS> (264)
901-47-3

>  <URL> (264)
http://www.selleckchem.com/products/TAME.html

$$$$
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133407-82-6 

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>  <Formula> (269)
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1092788-83-4

>  <URL> (269)
http://www.selleckchem.com/products/PP121.html

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DUB, Bcr-Abl

>  <Form> (270)
Free Base

>  <CAS> (270)
856243-80-6

>  <URL> (270)
http://www.selleckchem.com/products/WP1130.html

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N/A 

>  <Target> (271)
PI3K

>  <Form> (271)
Free Base

>  <CAS> (271)
944396-07-0

>  <URL> (271)
http://www.selleckchem.com/products/BKM-120.html

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700874-72-2

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HSP

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283

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Odanacatib (MK 0822)

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MK0822

>  <Target> (283)
Cathepsin K

>  <Form> (283)
Free Base

>  <CAS> (283)
603139-19-1

>  <URL> (283)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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>  <Synonyms> (284)
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>  <Target> (284)
IGF-1R

>  <Form> (284)
Free Base

>  <CAS> (284)
1001350-96-4

>  <URL> (284)
http://www.selleckchem.com/products/BMS-754807.html

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>  <Synonyms> (285)
N/A

>  <Target> (285)
GSK-3

>  <Form> (285)
Free Base

>  <CAS> (285)
601514-19-6

>  <URL> (285)
http://www.selleckchem.com/products/TWS119.html

$$$$
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IGF-1R

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>  <CAS> (286)
468740-43-4

>  <URL> (286)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
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287

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C21H27N7O3

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GSK690693

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N/A

>  <Target> (287)
Akt

>  <Form> (287)
Free Base

>  <CAS> (287)
937174-76-0

>  <URL> (287)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/04272014552D

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288

>  <Formula> (288)
C21H20O6

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368.3799

>  <Cat> (288)
S1848

>  <Name> (288)
Curcumin

>  <Synonyms> (288)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (288)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (288)
Free Base

>  <CAS> (288)
458-37-7

>  <URL> (288)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/04272014552D

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289

>  <Formula> (289)
C6H8O4

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144.12532

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S2586

>  <Name> (289)
Dimethyl Fumarate

>  <Synonyms> (289)
N/A

>  <Target> (289)
Others

>  <Form> (289)
Free Base

>  <CAS> (289)
624-49-7

>  <URL> (289)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/04272014552D

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290

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C33H32N4O4

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ICG-001

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Wnt/beta-catenin

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Free Base

>  <CAS> (290)
780757-88-2

>  <URL> (290)
http://www.selleckchem.com/products/icg-001.html

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HSP

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>  <CAS> (291)
908115-27-5

>  <URL> (291)
http://www.selleckchem.com/products/pf-04929113.html

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Ciprofibrate.cdx
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PPAR

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>  <CAS> (292)
52214-84-3

>  <URL> (292)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
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Geldanamycin

>  <Synonyms> (293)
N/A

>  <Target> (293)
HSP

>  <Form> (293)
Free Base

>  <CAS> (293)
30562-34-6

>  <URL> (293)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
A769662.cdx
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AMPK

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Free Base

>  <CAS> (294)
844499-71-4

>  <URL> (294)
http://www.selleckchem.com/products/a-769662.html

$$$$
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GSK1838705A

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N/A

>  <Target> (295)
IGF-1, ALK

>  <Form> (295)
Free Base

>  <CAS> (295)
1116235-97-2

>  <URL> (295)
http://www.selleckchem.com/products/gsk1838705a.html

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csChFnd80/04272014552D

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296

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>  <Synonyms> (296)
N/A

>  <Target> (296)
Gamma-secretase

>  <Form> (296)
Free Base

>  <CAS> (296)
209984-56-5

>  <URL> (296)
http://www.selleckchem.com/products/yo-01027.html

$$$$
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297

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GSK1070916

>  <Synonyms> (297)
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>  <Target> (297)
Aurora Kinase

>  <Form> (297)
Free Base

>  <CAS> (297)
942918-07-2

>  <URL> (297)
http://www.selleckchem.com/products/gsk1070916.html

$$$$
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>  <Target> (298)
JAK 

>  <Form> (298)
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mTOR 

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Free Base

>  <CAS> (303)
1224844-38-5

>  <URL> (303)
http://www.selleckchem.com/products/ink128.html

$$$$
Linagliptin.cdx
csChFnd80/04272014552D

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304

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C25H28N8O2

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Linagliptin (BI-1356)

>  <Synonyms> (304)
N/A 

>  <Target> (304)
DPP-4

>  <Form> (304)
Free Base

>  <CAS> (304)
668270-12-0

>  <URL> (304)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
MK-5108.cdx
csChFnd80/04272014552D

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305

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C22H21ClFN3O3S

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>  <Cat> (305)
S2770

>  <Name> (305)
MK-5108 (VX-689)

>  <Synonyms> (305)
N/A 

>  <Target> (305)
Aurora Kinase

>  <Form> (305)
Free Base

>  <CAS> (305)
1010085-13-8

>  <URL> (305)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (306)
306

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C20H22ClN3O2

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>  <Name> (306)
Tubastatin A hydrochloride

>  <Synonyms> (306)
N/A

>  <Target> (306)
HDAC

>  <Form> (306)
Hydrochloride

>  <CAS> (306)
1310693-92-5

>  <URL> (306)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
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    6.0580    4.1927    0.0000 C   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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    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
  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
 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
  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> (307)
307

>  <Formula> (307)
C22H27N5O4

>  <MolWeight> (307)
425.48088

>  <Cat> (307)
S2743

>  <Name> (307)
PF-04691502

>  <Synonyms> (307)
N/A

>  <Target> (307)
mTOR, PI3K, Akt

>  <Form> (307)
Free Base

>  <CAS> (307)
1013101-36-4 

>  <URL> (307)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/04272014552D

 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
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C5H6ClN5

>  <MolWeight> (308)
171.58764

>  <Cat> (308)
S1983

>  <Name> (308)
Adenine hydrochloride

>  <Synonyms> (308)
N/A

>  <Target> (308)
DNA/RNA Synthesis

>  <Form> (308)
Hydrochloride

>  <CAS> (308)
2922-28-3 

>  <URL> (308)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/04272014552D

 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
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  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> (309)
309

>  <Formula> (309)
C8H12ClNO3

>  <MolWeight> (309)
205.63878

>  <Cat> (309)
S3113

>  <Name> (309)
Pyridoxine hydrochloride

>  <Synonyms> (309)
N/A 

>  <Target> (309)
Vitamin

>  <Form> (309)
Hydrochloride

>  <CAS> (309)
58-56-0

>  <URL> (309)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Uridine.cdx
csChFnd80/04272014552D

 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
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    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    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> (310)
310

>  <Formula> (310)
C9H12N2O6

>  <MolWeight> (310)
244.20138

>  <Cat> (310)
S2029

>  <Name> (310)
Uridine

>  <Synonyms> (310)
N/A

>  <Target> (310)
DNA/RNA Synthesis

>  <Form> (310)
Free Base

>  <CAS> (310)
58-96-8

>  <URL> (310)
http://www.selleckchem.com/products/uridine.html

$$$$
Geniposide.cdx
csChFnd80/04272014552D

 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
    2.4165    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    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
  3  4  1  0  0  0  0
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  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> (311)
311

>  <Formula> (311)
C17H24O10

>  <MolWeight> (311)
388.36646

>  <Cat> (311)
S2411

>  <Name> (311)
Geniposide

>  <Synonyms> (311)
N/A

>  <Target> (311)
Others

>  <Form> (311)
Free Base

>  <CAS> (311)
24512-63-8

>  <URL> (311)
http://www.selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/04272014552D

 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
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   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> (312)
312

>  <Formula> (312)
C19H30O5

>  <MolWeight> (312)
338.4385

>  <Cat> (312)
S2605

>  <Name> (312)
Idebenone

>  <Synonyms> (312)
N/A

>  <Target> (312)
ROS

>  <Form> (312)
Free Base

>  <CAS> (312)
58186-27-9

>  <URL> (312)
http://www.selleckchem.com/products/idebenone.html

$$$$
AMG 458.cdx
csChFnd80/04272014552D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    0.9368    5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (313)
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>  <Cat> (313)
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AMG458

>  <Synonyms> (313)
N/A

>  <Target> (313)
c-Met

>  <Form> (313)
Free Base

>  <CAS> (313)
913376-83-7 

>  <URL> (313)
http://www.selleckchem.com/products/amg458.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/04272014552D

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314

>  <Formula> (314)
C15H17FN4O3

>  <MolWeight> (314)
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>  <Cat> (314)
S1756

>  <Name> (314)
Enoxacin (Penetrex)

>  <Synonyms> (314)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (314)
Topoisomerase

>  <Form> (314)
Free Base

>  <CAS> (314)
74011-58-8

>  <URL> (314)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/04272014552D

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315

>  <Formula> (315)
C24H31N3O3

>  <MolWeight> (315)
409.52124

>  <Cat> (315)
S1163

>  <Name> (315)
Onalespib (AT13387)

>  <Synonyms> (315)
N/A

>  <Target> (315)
HSP

>  <Form> (315)
Free Base

>  <CAS> (315)
912999-49-6

>  <URL> (315)
http://www.selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (316)
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CHIR-98014

>  <Synonyms> (316)
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>  <Target> (316)
GSK-3

>  <Form> (316)
Free Base

>  <CAS> (316)
252935-94-7

>  <URL> (316)
http://www.selleckchem.com/products/chir-98014.html

$$$$
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HSP

>  <Form> (317)
Free Base

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888216-25-9

>  <URL> (317)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

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318

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>  <Synonyms> (318)
N/A

>  <Target> (318)
TGF-beta/Smad

>  <Form> (318)
Free Base

>  <CAS> (318)
452342-67-5

>  <URL> (318)
http://www.selleckchem.com/products/gw788388.html

$$$$
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319

>  <Formula> (319)
C32H29F3N6O6

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NVP-BGT226

>  <Synonyms> (319)
N/A 

>  <Target> (319)
PI3K, mTOR

>  <Form> (319)
Maleate

>  <CAS> (319)
1245537-68-1

>  <URL> (319)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
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371942-69-7

>  <URL> (320)
http://www.selleckchem.com/products/ym201636.html

$$$$
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csChFnd80/04272014552D

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AG-1024 

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N/A 

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IGF-1R

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Free Base

>  <CAS> (321)
65678-07-1

>  <URL> (321)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/04272014552D

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322

>  <Formula> (322)
C25H30ClI2NO3

>  <MolWeight> (322)
681.77254

>  <Cat> (322)
S1979

>  <Name> (322)
Amiodarone HCl

>  <Synonyms> (322)
N/A

>  <Target> (322)
Potassium Channel

>  <Form> (322)
Hydrochloride

>  <CAS> (322)
19774-82-4

>  <URL> (322)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
KW-2478.cdx
csChFnd80/04272014552D

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323

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C30H42N2O9

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KW-2478

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HSP

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819812-04-9

>  <URL> (323)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/04272014552D

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324

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3-Methyladenine (3-MA)

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3-MA

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PI3K

>  <Form> (324)
Free Base

>  <CAS> (324)
5142-23-4

>  <URL> (324)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
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702675-74-9

>  <URL> (325)
http://www.selleckchem.com/products/bx-795.html

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Free Base

>  <CAS> (326)
702674-56-4

>  <URL> (326)
http://www.selleckchem.com/products/bx-912.html

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Proteasome

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Free Base

>  <CAS> (327)
847499-27-8

>  <URL> (327)
http://www.selleckchem.com/products/cep-18770.html

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>  <URL> (328)
http://www.selleckchem.com/products/pci-34051.html

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Transferases

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48208-26-0

>  <URL> (329)
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330

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C23H24N8O4S

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HDAC, PI3K

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Free Base

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1339928-25-4

>  <URL> (330)
http://www.selleckchem.com/products/cudc-907.html

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SB505124.cdx
csChFnd80/04272014552D

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331

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C20H21N3O2

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335.39964

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S2186

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SB-505124

>  <Synonyms> (331)
N/A 

>  <Target> (331)
TGF-beta/Smad 

>  <Form> (331)
Free Base

>  <CAS> (331)
694433-59-5

>  <URL> (331)
http://www.selleckchem.com/products/sb-505124.html

$$$$
Nocodazole.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (332)
332

>  <Formula> (332)
C14H11N3O3S

>  <MolWeight> (332)
301.32044

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S2775

>  <Name> (332)
Nocodazole

>  <Synonyms> (332)
N/A 

>  <Target> (332)
Microtubule Associated

>  <Form> (332)
Free Base

>  <CAS> (332)
31430-18-9

>  <URL> (332)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/04272014552D

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333

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C22H28O2S2

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S2776

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CPI-613

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N/A

>  <Target> (333)
Dehydrogenase 

>  <Form> (333)
Free Base

>  <CAS> (333)
95809-78-2

>  <URL> (333)
http://www.selleckchem.com/products/cpi-613.html

$$$$
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339

>  <Formula> (339)
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S2796

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WP1066

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N/A

>  <Target> (339)
JAK 

>  <Form> (339)
Free Base

>  <CAS> (339)
857064-38-1

>  <URL> (339)
http://www.selleckchem.com/products/wp1066.html

$$$$
PMSF.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (340)
340

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C7H7FO2S

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174.1926832

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S3025

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PMSF (Phenylmethylsulfonyl Fluoride)

>  <Synonyms> (340)
N/A 

>  <Target> (340)
Serine Protease,Cysteine Protease

>  <Form> (340)
Free Base

>  <CAS> (340)
329-98-6

>  <URL> (340)
http://www.selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (341)
341

>  <Formula> (341)
C25H22N6O2

>  <MolWeight> (341)
438.48118

>  <Cat> (341)
S2791

>  <Name> (341)
Sotrastaurin (AEB071)

>  <Synonyms> (341)
N/A 

>  <Target> (341)
PKC 

>  <Form> (341)
Free Base

>  <CAS> (341)
425637-18-9

>  <URL> (341)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Sirtinol.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (342)
342

>  <Formula> (342)
C26H22N2O2

>  <MolWeight> (342)
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>  <Cat> (342)
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>  <Name> (342)
Sirtinol

>  <Synonyms> (342)
N/A 

>  <Target> (342)
Sirtuin 

>  <Form> (342)
Free Base

>  <CAS> (342)
410536-97-9

>  <URL> (342)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (343)
343

>  <Formula> (343)
C41H42N4O8

>  <MolWeight> (343)
718.79418

>  <Cat> (343)
S1786

>  <Name> (343)
Verteporfin (Visudyne)

>  <Synonyms> (343)
Visudyne

>  <Target> (343)
5-alpha Reductase 

>  <Form> (343)
Free Base

>  <CAS> (343)
129497-78-5

>  <URL> (343)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C38H54N6O11S

>  <MolWeight> (344)
802.93396

>  <Cat> (344)
S1457

>  <Name> (344)
Atazanavir sulfate

>  <Synonyms> (344)
BMS-232632-05, Reyataz 

>  <Target> (344)
HIV Protease

>  <Form> (344)
Sulfate

>  <CAS> (344)
229975-97-7

>  <URL> (344)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
GDC-0068.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (345)
345

>  <Formula> (345)
C24H32ClN5O2

>  <MolWeight> (345)
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>  <Cat> (345)
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>  <Name> (345)
Ipatasertib (GDC-0068)

>  <Synonyms> (345)
N/A 

>  <Target> (345)
Akt 

>  <Form> (345)
Free Base

>  <CAS> (345)
1001264-89-6

>  <URL> (345)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/04272014552D

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346

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Torin 2

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1223001-51-1

>  <URL> (346)
http://www.selleckchem.com/products/torin-2.html

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PI3K

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Free Base

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1217486-61-7

>  <URL> (347)
http://www.selleckchem.com/products/byl719.html

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csChFnd80/04272014552D

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Galvus 

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DPP-4

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Free Base

>  <CAS> (348)
274901-16-5

>  <URL> (348)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

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>  <Mol_ID> (349)
349

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C24H26N6O2S

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CEP33779

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N/A

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JAK

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Free Base

>  <CAS> (349)
1257704-57-6

>  <URL> (349)
http://www.selleckchem.com/products/cep33779.html

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CI994 (Tacedinaline)

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HDAC

>  <Form> (350)
Free Base

>  <CAS> (350)
112522-64-2

>  <URL> (350)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
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 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
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M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C27H30ClNO10

>  <MolWeight> (351)
563.9808

>  <Cat> (351)
S3035

>  <Name> (351)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (351)
N/A 

>  <Target> (351)
Telomerase

>  <Form> (351)
Hydrochloride

>  <CAS> (351)
23541-50-6

>  <URL> (351)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
LY2811376.cdx
csChFnd80/04272014552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C15H14F2N4S

>  <MolWeight> (352)
320.3602664

>  <Cat> (352)
S1528

>  <Name> (352)
LY2811376

>  <Synonyms> (352)
LY 2811376 

>  <Target> (352)
5-alpha Reductase

>  <Form> (352)
Free Base

>  <CAS> (352)
1194044-20-6

>  <URL> (352)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/04272014552D

 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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    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  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
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  1 10  2  0  0  0  0
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 14 15  1  0  0  0  0
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 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> (353)
353

>  <Formula> (353)
C13H10N2O4

>  <MolWeight> (353)
258.2295

>  <Cat> (353)
S1193

>  <Name> (353)
Thalidomide

>  <Synonyms> (353)
Thalomid 

>  <Target> (353)
E3 Ligase ,TNF-alpha

>  <Form> (353)
Free Base

>  <CAS> (353)
50-35-1

>  <URL> (353)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/04272014552D

 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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    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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  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
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  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
 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
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  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> (354)
354

>  <Formula> (354)
C23H36N2O2

>  <MolWeight> (354)
372.54414

>  <Cat> (354)
S1197

>  <Name> (354)
Finasteride

>  <Synonyms> (354)
N/A 

>  <Target> (354)
5-alpha Reductase

>  <Form> (354)
Free Base

>  <CAS> (354)
98319-26-7

>  <URL> (354)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Dacarbazine.cdx
csChFnd80/04272014552D

 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
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    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    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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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
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 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> (355)
355

>  <Formula> (355)
C6H10N6O

>  <MolWeight> (355)
182.1832

>  <Cat> (355)
S1221

>  <Name> (355)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (355)
DTIC 

>  <Target> (355)
DNA/RNA Synthesis

>  <Form> (355)
Free Base

>  <CAS> (355)
891986

>  <URL> (355)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Tioxolone.cdx
csChFnd80/04272014552D

 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
    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
    4.9646    0.2674    0.0000 S   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 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
    7.1826    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
  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> (356)
356

>  <Formula> (356)
C7H4O3S

>  <MolWeight> (356)
168.16986

>  <Cat> (356)
S2603

>  <Name> (356)
Tioxolone

>  <Synonyms> (356)
N/A 

>  <Target> (356)
Carbonic Anhydrase

>  <Form> (356)
Free Base

>  <CAS> (356)
4991-65-5

>  <URL> (356)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Sodium salicylate.cdx
csChFnd80/04272014552D

 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
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    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C7H6NaO3

>  <MolWeight> (357)
161.11051

>  <Cat> (357)
S3137

>  <Name> (357)
Sodium salicylate

>  <Synonyms> (357)
N/A 

>  <Target> (357)
NF-¦ÊB

>  <Form> (357)
sodium salt

>  <CAS> (357)
54-21-7

>  <URL> (357)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/04272014552D

 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
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    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
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    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
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  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
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 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C12H10FN3O2S

>  <MolWeight> (358)
279.2901032

>  <Cat> (358)
S2824

>  <Name> (358)
TPCA-1

>  <Synonyms> (358)
N/A 

>  <Target> (358)
IKK

>  <Form> (358)
Free Base

>  <CAS> (358)
507475-17-4

>  <URL> (358)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Entacapone.cdx
csChFnd80/04272014552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    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
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  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  2  0  0  0  0
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 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (359)
359

>  <Formula> (359)
C14H15N3O5

>  <MolWeight> (359)
305.286

>  <Cat> (359)
S3147

>  <Name> (359)
Entacapone

>  <Synonyms> (359)
N/A 

>  <Target> (359)
Histone Methyltransferase

>  <Form> (359)
Free Base

>  <CAS> (359)
130929-57-6

>  <URL> (359)
http://www.selleckchem.com/products/entacapone.html

$$$$
Brinzolamide.cdx
csChFnd80/04272014552D

 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
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    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> (360)
360

>  <Formula> (360)
C12H21N3O5S3

>  <MolWeight> (360)
383.50724

>  <Cat> (360)
S3178

>  <Name> (360)
Brinzolamide

>  <Synonyms> (360)
Azopt 

>  <Target> (360)
Carbonic Anhydrase

>  <Form> (360)
Free Base

>  <CAS> (360)
138890-62-7

>  <URL> (360)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/04272014552D

 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
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8011    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 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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  3 14  1  0  0  0  0
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 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C14H12FNO3

>  <MolWeight> (361)
261.2483832

>  <Cat> (361)
S3181

>  <Name> (361)
Flumequine

>  <Synonyms> (361)
N/A 

>  <Target> (361)
Topoisomerase

>  <Form> (361)
Free Base

>  <CAS> (361)
42835-25-6

>  <URL> (361)
http://www.selleckchem.com/products/flumequine.html

$$$$
AZD 6482.cdx
csChFnd80/04272014552D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    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> (362)
362

>  <Formula> (362)
C22H24N4O4

>  <MolWeight> (362)
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AZD6482

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N/A 

>  <Target> (362)
PI3K

>  <Form> (362)
Free Base

>  <CAS> (362)
1173900-33-8

>  <URL> (362)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/04272014552D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (363)
363

>  <Formula> (363)
C19H14N2O2S

>  <MolWeight> (363)
334.39166

>  <Cat> (363)
S2823

>  <Name> (363)
Tideglusib

>  <Synonyms> (363)
N/A 

>  <Target> (363)
GSK-3

>  <Form> (363)
Free Base

>  <CAS> (363)
865854-05-3 

>  <URL> (363)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/04272014552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C6H8O6

>  <MolWeight> (364)
176.12412

>  <Cat> (364)
S3114

>  <Name> (364)
Vitamin C (Ascorbic acid)

>  <Synonyms> (364)
N/A 

>  <Target> (364)
Vitamin

>  <Form> (364)
Free Base

>  <CAS> (364)
50-81-7

>  <URL> (364)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C40H57N5O7

>  <MolWeight> (365)
719.90988

>  <Cat> (365)
S2853

>  <Name> (365)
Carfilzomib (PR-171)

>  <Synonyms> (365)
N/A 

>  <Target> (365)
Proteasome

>  <Form> (365)
Free Base

>  <CAS> (365)
868540-17-4

>  <URL> (365)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Equol.cdx
csChFnd80/04272014552D

 18 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (366)
366

>  <Formula> (366)
C15H14O3

>  <MolWeight> (366)
242.26986

>  <Cat> (366)
S2450

>  <Name> (366)
Equol

>  <Synonyms> (366)
N/A 

>  <Target> (366)
Estrogen/progestogen Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
531-95-3

>  <URL> (366)
http://www.selleckchem.com/products/equol.html

$$$$
StemRegenin 1.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (367)
367

>  <Formula> (367)
C24H23N5OS

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429.53732

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S2858

>  <Name> (367)
StemRegenin 1

>  <Synonyms> (367)
N/A 

>  <Target> (367)
AhR

>  <Form> (367)
Free Base

>  <CAS> (367)
1227633-49-9

>  <URL> (367)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (368)
368

>  <Formula> (368)
C9H12ClN3O4

>  <MolWeight> (368)
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>  <Cat> (368)
S1973

>  <Name> (368)
Cyclocytidine HCl

>  <Synonyms> (368)
N/A 

>  <Target> (368)
DNA/RNA Synthesis

>  <Form> (368)
Hydrochloride

>  <CAS> (368)
10212-25-6

>  <URL> (368)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (369)
369

>  <Formula> (369)
C15H8ClF6NO2

>  <MolWeight> (369)
383.6729392

>  <Cat> (369)
S2864

>  <Name> (369)
IMD0354

>  <Synonyms> (369)
N/A

>  <Target> (369)
IKK

>  <Form> (369)
Free Base

>  <CAS> (369)
978-62-1

>  <URL> (369)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (370)
370

>  <Formula> (370)
C14H13N3O2S

>  <MolWeight> (370)
287.33692

>  <Cat> (370)
S2863

>  <Name> (370)
ML130

>  <Synonyms> (370)
N/A

>  <Target> (370)
NOD1

>  <Form> (370)
Free Base

>  <CAS> (370)
799264-47-4

>  <URL> (370)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/04272014552D

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371

>  <Formula> (371)
C12H8ClN3O3

>  <MolWeight> (371)
277.66322

>  <Cat> (371)
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>  <Name> (371)
T0070907

>  <Synonyms> (371)
N/A

>  <Target> (371)
PPAR

>  <Form> (371)
Free Base

>  <CAS> (371)
313516-66-4

>  <URL> (371)
http://www.selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (372)
372

>  <Formula> (372)
C16H14BrN3O3

>  <MolWeight> (372)
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WHI-P154

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N/A

>  <Target> (372)
JAK, EGFR

>  <Form> (372)
Free Base

>  <CAS> (372)
211555-04-3

>  <URL> (372)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Schisandrin B.cdx
csChFnd80/04272014552D

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373

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C23H28O6

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Schisandrin B

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N/A

>  <Target> (373)
Others

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Free Base

>  <CAS> (373)
61281-37-6

>  <URL> (373)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
U-104.cdx
csChFnd80/04272014552D

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374

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C13H12FN3O3S

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S2866

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U-104

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N/A

>  <Target> (374)
Carbonic Anhydrase

>  <Form> (374)
Free Base

>  <CAS> (374)
178606-66-1

>  <URL> (374)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (375)
375

>  <Formula> (375)
C21H26N4O8S

>  <MolWeight> (375)
494.51814

>  <Cat> (375)
S2874

>  <Name> (375)
Camostat Mesilate (FOY-305)

>  <Synonyms> (375)
N/A

>  <Target> (375)
HCV Protease

>  <Form> (375)
Mesilate

>  <CAS> (375)
59721-29-8

>  <URL> (375)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
IKK-16.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (376)
376

>  <Formula> (376)
C28H29N5OS

>  <MolWeight> (376)
483.62776

>  <Cat> (376)
S2882

>  <Name> (376)
IKK-16

>  <Synonyms> (376)
N/A

>  <Target> (376)
IKK

>  <Form> (376)
Free Base

>  <CAS> (376)
873225-46-8

>  <URL> (376)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (377)
377

>  <Formula> (377)
C30H48O3

>  <MolWeight> (377)
456.70032

>  <Cat> (377)
S3603

>  <Name> (377)
Betulinic acid

>  <Target> (377)
N/A

>  <Form> (377)
Free Base

>  <CAS> (377)
472-15-1

>  <URL> (377)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/04272014552D

 27 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (378)
378

>  <Formula> (378)
C20H24O6

>  <MolWeight> (378)
360.40096

>  <Cat> (378)
S3604

>  <Name> (378)
Triptolide

>  <Synonyms> (378)
N/A

>  <Target> (378)
NF-¦ÊB

>  <Form> (378)
Free Base

>  <CAS> (378)
38748-32-2

>  <URL> (378)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/04272014552D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (379)
379

>  <Formula> (379)
C12H11NO

>  <MolWeight> (379)
185.22184

>  <Cat> (379)
S2907

>  <Name> (379)
Pirfenidone

>  <Synonyms> (379)
N/A

>  <Target> (379)
TGF-beta/Smad

>  <Form> (379)
Free Base

>  <CAS> (379)
53179-13-8

>  <URL> (379)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/04272014552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (380)
380

>  <Formula> (380)
C9H18NO2 *

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172.24472

>  <Cat> (380)
S2910

>  <Name> (380)
Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (380)
N/A

>  <Target> (380)
Immunology & Inflammation related

>  <Form> (380)
Free Base

>  <CAS> (380)
2226-96-2

>  <URL> (380)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/04272014552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (381)
381

>  <Formula> (381)
C19H23F2N5O2

>  <MolWeight> (381)
391.4150264

>  <Cat> (381)
S2843

>  <Name> (381)
BI-D1870

>  <Synonyms> (381)
N/A

>  <Target> (381)
S6 Kinase

>  <Form> (381)
Free Base

>  <CAS> (381)
501437-28-1

>  <URL> (381)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/04272014552D

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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C10H10N2O2S

>  <MolWeight> (387)
222.2636

>  <Cat> (387)
S2926

>  <Name> (387)
TDZD-8

>  <Synonyms> (387)
N/A

>  <Target> (387)
GSK-3

>  <Form> (387)
Free Base

>  <CAS> (387)
327036-89-5 

>  <URL> (387)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/04272014552D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C13H16N2O2

>  <MolWeight> (388)
232.27834

>  <Cat> (388)
S1204

>  <Name> (388)
Melatonin

>  <Synonyms> (388)
Melatonex

>  <Target> (388)
MT Receptor

>  <Form> (388)
Free Base

>  <CAS> (388)
73-31-4

>  <URL> (388)
http://www.selleckchem.com/products/Melatonin.html

$$$$
H-89.cdx
csChFnd80/04272014552D

 29 29  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (389)
389

>  <Formula> (389)
C20H22BrCl2N3O2S

>  <MolWeight> (389)
519.28258

>  <Cat> (389)
S1582

>  <Name> (389)
H 89 2HCl

>  <Synonyms> (389)
N/A

>  <Target> (389)
S6 Kinase

>  <Form> (389)
Dihydrochloride

>  <CAS> (389)
130964-39-5

>  <URL> (389)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Oxfendazole.cdx
csChFnd80/04272014552D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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 14  2  1  0  0  0  0
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 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (390)
390

>  <Formula> (390)
C15H13N3O3S

>  <MolWeight> (390)
315.34702

>  <Cat> (390)
S1830

>  <Name> (390)
Oxfendazole

>  <Synonyms> (390)
N/A

>  <Target> (390)
Antifection

>  <Form> (390)
Free Base

>  <CAS> (390)
53716-50-0

>  <URL> (390)
http://www.selleckchem.com/products/oxfendazole.html

$$$$

csChFnd80/04272014552D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (391)
391

>  <Formula> (391)
C18H25N3O2

>  <MolWeight> (391)
315.41

>  <Cat> (391)
S1540

>  <Name> (391)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (391)
N/A

>  <Target> (391)
DPP-4

>  <Form> (391)
Free Base

>  <CAS> (391)
361442-04-8

>  <URL> (391)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Tiopronin.cdx
csChFnd80/04272014552D

 10  9  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
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    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (392)
392

>  <Formula> (392)
C5H9NO3S

>  <MolWeight> (392)
163.19486

>  <Cat> (392)
S2062

>  <Name> (392)
Tiopronin (Thiola)

>  <Synonyms> (392)
N/A

>  <Target> (392)
ROS

>  <Form> (392)
Free Base

>  <CAS> (392)
19392

>  <URL> (392)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/04272014552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    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  2  1  0  0  0  0
  4  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  5  1  0  0  0  0
  1 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  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (393)
393

>  <Formula> (393)
C20H24FN3O4

>  <MolWeight> (393)
389.4206632

>  <Cat> (393)
S2064

>  <Name> (393)
Balofloxacin

>  <Synonyms> (393)
N/A

>  <Target> (393)
Topoisomerase

>  <Form> (393)
Free Base

>  <CAS> (393)
127294-70-6

>  <URL> (393)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/04272014552D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    4.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2902    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9503    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7546    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3922    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3822    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7344    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0968    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8770    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0511    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2985    3.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9512    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3504    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5495    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    3.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5321    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.3133    0.0000 F   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
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  8  9  1  0  0  0  0
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  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
  2 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  2  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 31 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 31  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  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 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  6  0  0  0
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 43 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
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 58 43  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  1  0  0  0  0
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 57 71  1  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> (394)
394

>  <Formula> (394)
C66H68CaF2N4O10

>  <MolWeight> (394)
1155.3417264

>  <Cat> (394)
S2077

>  <Name> (394)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (394)
N/A

>  <Target> (394)
HMG-CoA Reductase

>  <Form> (394)
Calcium 

>  <CAS> (394)
134523-03-8

>  <URL> (394)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Gabexate mesylate.cdx
csChFnd80/04272014552D

 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
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   13.3495    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  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
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 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
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C17H27N3O7S

>  <MolWeight> (395)
417.47718

>  <Cat> (395)
S2101

>  <Name> (395)
Gabexate mesylate

>  <Synonyms> (395)
N/A

>  <Target> (395)
Proteasome

>  <Form> (395)
Mesylate

>  <CAS> (395)
56974-61-9

>  <URL> (395)
http://www.selleckchem.com/products/gabexate-mesylate.html

$$$$
Clevudine.cdx
csChFnd80/04272014552D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3571    5.8761    0.0000 C   0  0  1  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
    3.9509    6.5186    0.0000 F   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
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    9.2646    5.6465    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
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  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  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
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 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C10H13FN2O5

>  <MolWeight> (396)
260.2190232

>  <Cat> (396)
S3001

>  <Name> (396)
Clevudine (Levovir)

>  <Synonyms> (396)
N/A

>  <Target> (396)
Others

>  <Form> (396)
Free Base

>  <CAS> (396)
163252-36-6

>  <URL> (396)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/04272014552D

 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
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 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> (397)
397

>  <Formula> (397)
C25H35N3O6S

>  <MolWeight> (397)
505.6269

>  <Cat> (397)
S1639

>  <Name> (397)
Amprenavir (Agenerase)

>  <Synonyms> (397)
Agenerase

>  <Target> (397)
HIV Protease

>  <Form> (397)
Free Base

>  <CAS> (397)
161814-49-9

>  <URL> (397)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/04272014552D

 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
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    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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
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  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
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 13 15  2  0  0  0  0
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 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
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
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M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C29H43N3O8S

>  <MolWeight> (398)
593.73202

>  <Cat> (398)
S1620

>  <Name> (398)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (398)
Prezista, TMC114

>  <Target> (398)
HIV Protease

>  <Form> (398)
Ethanolate

>  <CAS> (398)
635728-49-3

>  <URL> (398)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/04272014552D

 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
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 11  4  1  0  0  0  0
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>  <Mol_ID> (399)
399

>  <Formula> (399)
C18H14N4O5S

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398.39256

>  <Cat> (399)
S1576

>  <Name> (399)
Sulfasalazine (Azulfidine)

>  <Synonyms> (399)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (399)
COX,NF-¦ÊB

>  <Form> (399)
Free Base

>  <CAS> (399)
599-79-1

>  <URL> (399)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (400)
400

>  <Formula> (400)
C10H9NO2S

>  <MolWeight> (400)
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S2913

>  <Name> (400)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (400)
N/A

>  <Target> (400)
I¦ÊB/IKK

>  <Form> (400)
Free Base

>  <CAS> (400)
19542-67-7

>  <URL> (400)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C16H19BrN2OS

>  <MolWeight> (401)
367.30386

>  <Cat> (401)
S2929

>  <Name> (401)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (401)
N/A

>  <Target> (401)
p53

>  <Form> (401)
HBr

>  <CAS> (401)
63208-82-2

>  <URL> (401)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/04272014552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (402)
402

>  <Formula> (402)
C20H24ClN5O2

>  <MolWeight> (402)
401.88986

>  <Cat> (402)
S2847

>  <Name> (402)
Cathepsin Inhibitor 1

>  <Synonyms> (402)
N/A

>  <Target> (402)
Cysteine Protease

>  <Form> (402)
Free Base

>  <CAS> (402)
225120-65-0

>  <URL> (402)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
OSI-906.cdx
csChFnd80/04272014552D

 32 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (403)
403

>  <Formula> (403)
C26H23N5O

>  <MolWeight> (403)
421.49372

>  <Cat> (403)
S1091

>  <Name> (403)
OSI-906 (Linsitinib)

>  <Synonyms> (403)
N/A

>  <Target> (403)
IGF-1R

>  <Form> (403)
Free Base

>  <CAS> (403)
867160-71-2

>  <URL> (403)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (404)
404

>  <Formula> (404)
C9H14N4O5

>  <MolWeight> (404)
258.23126

>  <Cat> (404)
S1802

>  <Name> (404)
AICAR (Acadesine)

>  <Synonyms> (404)
AICAR, AICA-riboside

>  <Target> (404)
AMPK

>  <Form> (404)
Free Base

>  <CAS> (404)
2627-69-2

>  <URL> (404)
http://www.selleckchem.com/products/Acadesine.html

$$$$
PF-04708671.cdx
csChFnd80/04272014552D

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1255517-76-0

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348622-88-8

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1403764-72-6

>  <URL> (407)
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554-57-4

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M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C9H8N2OS2

>  <MolWeight> (410)
224.30262

>  <Cat> (410)
S4907

>  <Name> (410)
SC-514 

>  <Synonyms> (410)
N/A

>  <Target> (410)
I¦ÊB/IKK

>  <Form> (410)
Free Base

>  <CAS> (410)
354812-17-2

>  <URL> (410)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C22H20N2O5

>  <MolWeight> (411)
392.4046

>  <Cat> (411)
S4908

>  <Name> (411)
SN-38

>  <Synonyms> (411)
N/A

>  <Target> (411)
Topoisomerase

>  <Form> (411)
Free Base

>  <CAS> (411)
86639-52-3

>  <URL> (411)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C27H24N2O9

>  <MolWeight> (412)
520.48746

>  <Cat> (412)
S4904

>  <Name> (412)
JZL184

>  <Synonyms> (412)
N/A

>  <Target> (412)
Lipase

>  <Form> (412)
Free Base

>  <CAS> (412)
1101854-58-3

>  <URL> (412)
http://www.selleckchem.com/products/jzl184.html

$$$$
Vitamin D2.cdx
csChFnd80/04272014552D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (413)
413

>  <Formula> (413)
C28H44O

>  <MolWeight> (413)
396.64836

>  <Cat> (413)
S4035

>  <Name> (413)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (413)
N/A

>  <Target> (413)
DNA/RNA Synthesis

>  <Form> (413)
Free Base

>  <CAS> (413)
50-14-6

>  <URL> (413)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/04272014552D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C7H6NNaO3

>  <MolWeight> (414)
175.11721

>  <Cat> (414)
S4073

>  <Name> (414)
Sodium 4-Aminosalicylate

>  <Synonyms> (414)
N/A

>  <Target> (414)
NF-¦ÊB

>  <Form> (414)
Sodium Salt

>  <CAS> (414)
133-10-8

>  <URL> (414)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Sodium nitrite.cdx
csChFnd80/04272014552D

  4  2  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
NNaO2

>  <MolWeight> (415)
68.99527

>  <Cat> (415)
S4074

>  <Name> (415)
Sodium Nitrite

>  <Synonyms> (415)
N/A

>  <Target> (415)
Others

>  <Form> (415)
Sodium Salt

>  <CAS> (415)
7632-00-0

>  <URL> (415)
http://www.selleckchem.com/products/sodium-nitrite.html

$$$$
Pirarubicin.cdx
csChFnd80/04272014552D

 47 52  0  0  0  0  0  0  0  0999 V2000
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    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
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 30 25  1  0  0  0  0
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 31 32  2  0  0  0  0
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 34 29  1  0  0  0  0
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M  END
>  <Mol_ID> (416)
416

>  <Formula> (416)
C32H37NO12

>  <MolWeight> (416)
627.63568

>  <Cat> (416)
S1393

>  <Name> (416)
Pirarubicin

>  <Synonyms> (416)
N/A

>  <Target> (416)
Topoisomerase

>  <Form> (416)
Free Base

>  <CAS> (416)
72496-41-4

>  <URL> (416)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/04272014552D

 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
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    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
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    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (417)
417

>  <Formula> (417)
C8H9N2NaO3S

>  <MolWeight> (417)
236.22343

>  <Cat> (417)
S4081

>  <Name> (417)
Sulfacetamide Sodium

>  <Synonyms> (417)
N/A

>  <Target> (417)
Autophagy

>  <Form> (417)
Sodium Salt

>  <CAS> (417)
127-56-0

>  <URL> (417)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Deoxyarbutin.cdx
csChFnd80/04272014552D

 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
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    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  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> (418)
418

>  <Formula> (418)
C11H14O3

>  <MolWeight> (418)
194.22706

>  <Cat> (418)
S4132

>  <Name> (418)
Deoxyarbutin

>  <Synonyms> (418)
D-arbutin

>  <Target> (418)
Tyrosinase

>  <Form> (418)
Free Base

>  <CAS> (418)
53936-56-4

>  <URL> (418)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/04272014552D

 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
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    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
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  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> (419)
419

>  <Formula> (419)
C5H11Cl2N3

>  <MolWeight> (419)
184.06694

>  <Cat> (419)
S4118

>  <Name> (419)
Histamine 2HCl

>  <Synonyms> (419)
N/A

>  <Target> (419)
Histamine Receptor

>  <Form> (419)
Dihydrochloride

>  <CAS> (419)
56-92-8

>  <URL> (419)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/04272014552D

 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
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    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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
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  5 10  1  0  0  0  0
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 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
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 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> (420)
420

>  <Formula> (420)
C18H28FN3O8S

>  <MolWeight> (420)
465.4936232

>  <Cat> (420)
S4119

>  <Name> (420)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (420)
N/A

>  <Target> (420)
Topoisomerase

>  <Form> (420)
Mesylate

>  <CAS> (420)
149676-40-4

>  <URL> (420)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/04272014552D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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    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
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (421)
421

>  <Formula> (421)
C10H11NaO2

>  <MolWeight> (421)
186.18291

>  <Cat> (421)
S4125

>  <Name> (421)
Sodium Phenylbutyrate

>  <Synonyms> (421)
N/A

>  <Target> (421)
HDAC

>  <Form> (421)
Sodium Salt

>  <CAS> (421)
1716-12-7

>  <URL> (421)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Troxipide.cdx
csChFnd80/04272014552D

 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
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    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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  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
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 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> (422)
422

>  <Formula> (422)
C15H22N2O4

>  <MolWeight> (422)
294.34618

>  <Cat> (422)
S4128

>  <Name> (422)
Troxipide

>  <Synonyms> (422)
N/A

>  <Target> (422)
Others

>  <Form> (422)
Free Base

>  <CAS> (422)
30751-05-4

>  <URL> (422)
https://www.selleckchem.com/products/troxipide.html

$$$$
nifuroxazide.cdx
csChFnd80/04272014552D

 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
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   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
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  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  2  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 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C12H9N3O5

>  <MolWeight> (423)
275.21696

>  <Cat> (423)
S4182

>  <Name> (423)
Nifuroxazide

>  <Synonyms> (423)
N/A

>  <Target> (423)
STAT

>  <Form> (423)
Free Base

>  <CAS> (423)
965-52-6

>  <URL> (423)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/04272014552D

 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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    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  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
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 17 18  2  0  0  0  0
 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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C16H19N3O4S

>  <MolWeight> (424)
349.40476

>  <Cat> (424)
S2693

>  <Name> (424)
Resminostat (RAS2410)

>  <Synonyms> (424)
4SC-201, BYK408740

>  <Target> (424)
HDAC

>  <Form> (424)
Free Base

>  <CAS> (424)
864814-88-0

>  <URL> (424)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/04272014552D

  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
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  1  2  2  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (425)
425

>  <Formula> (425)
C3H4N2S

>  <MolWeight> (425)
100.14226

>  <Cat> (425)
S4198

>  <Name> (425)
Aminothiazole

>  <Synonyms> (425)
N/A

>  <Target> (425)
Antifection

>  <Form> (425)
Free Base

>  <CAS> (425)
96-50-4

>  <URL> (425)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Bergapten.cdx
csChFnd80/04272014552D

 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
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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
    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
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    8.2123    1.4000    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  2  0  0  0  0
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  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
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C12H8O4

>  <MolWeight> (426)
216.18952

>  <Cat> (426)
S4239

>  <Name> (426)
Bergapten

>  <Synonyms> (426)
N/A

>  <Target> (426)
DNA/RNA Synthesis

>  <Form> (426)
Free Base

>  <CAS> (426)
484-20-8

>  <URL> (426)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/04272014552D

 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
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   10.0578    6.9927    0.0000 C   0  0  2  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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    2.1000    5.4051    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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  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  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  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 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> (427)
427

>  <Formula> (427)
C37H38N2O6

>  <MolWeight> (427)
606.70742

>  <Cat> (427)
S4238

>  <Name> (427)
Cepharanthine

>  <Synonyms> (427)
N/A

>  <Target> (427)
TNF-alpha

>  <Form> (427)
Free Base

>  <CAS> (427)
481-49-2

>  <URL> (427)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
b-AP15.cdx
csChFnd80/04272014552D

 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
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   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
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   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
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (428)
428

>  <Formula> (428)
C22H17N3O6

>  <MolWeight> (428)
419.38688

>  <Cat> (428)
S4920

>  <Name> (428)
b-AP15

>  <Synonyms> (428)
N/A

>  <Target> (428)
DUB

>  <Form> (428)
Free Base

>  <CAS> (428)
1009817-63-3

>  <URL> (428)
http://www.selleckchem.com/products/b-ap15.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/04272014552D

 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
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    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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 10 16  2  0  0  0  0
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 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> (429)
429

>  <Formula> (429)
C27H32Cl2F2N2O3

>  <MolWeight> (429)
541.4573864

>  <Cat> (429)
S4084

>  <Name> (429)
Lomerizine 2HCl

>  <Synonyms> (429)
N/A

>  <Target> (429)
Calcium Channel

>  <Form> (429)
Dihydrochloride

>  <CAS> (429)
101477-54-7, 101477-55-8(free base)

>  <URL> (429)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
MDBN.cdx
csChFnd80/04272014552D

 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> (430)
430

>  <Formula> (430)
C9H7NO4

>  <MolWeight> (430)
193.15618

>  <Cat> (430)
S4921

>  <Name> (430)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (430)
N/A

>  <Target> (430)
Tyrosinase,p97,Syk,Src

>  <Form> (430)
Free Base

>  <CAS> (430)
1485-00-3

>  <URL> (430)
http://www.selleckchem.com/products/mdbn.html

$$$$
Cysteamine HCl.cdx
csChFnd80/04272014552D

  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> (431)
431

>  <Formula> (431)
C2H8ClNS

>  <MolWeight> (431)
113.60962

>  <Cat> (431)
S4206

>  <Name> (431)
Cysteamine HCl

>  <Synonyms> (431)
N/A

>  <Target> (431)
Others

>  <Form> (431)
Hydrochloride

>  <CAS> (431)
156-57-0

>  <URL> (431)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
fidaxomicin.cdx
csChFnd80/04272014552D

 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
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C52H74Cl2O18

>  <MolWeight> (432)
1058.03916

>  <Cat> (432)
S4227

>  <Name> (432)
Fidaxomicin

>  <Synonyms> (432)
N/A

>  <Target> (432)
DNA/RNA Synthes

>  <Form> (432)
Free Base

>  <CAS> (432)
873857-62-6

>  <URL> (432)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
S4246.cdx
csChFnd80/04272014552D

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A   12
relative stereochemistry
M  END
>  <Mol_ID> (433)
433

>  <Formula> (433)
C9H12ClNR

>  <MolWeight> (433)
169.65128

>  <Cat> (433)
S4246

>  <Name> (433)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (433)
N/A

>  <Target> (433)
MAO

>  <Form> (433)
Hydrochloride

>  <CAS> (433)
4548-34-9

>  <URL> (433)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C5H12Cl3N

>  <MolWeight> (434)
192.51448

>  <Cat> (434)
S4252

>  <Name> (434)
Mechlorethamine HCl

>  <Synonyms> (434)
N/A

>  <Target> (434)
DNA/RNA Synthesis

>  <Form> (434)
Hydrochloride

>  <CAS> (434)
55-86-7

>  <URL> (434)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Daidzin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C21H20O9

>  <MolWeight> (435)
416.3781

>  <Cat> (435)
S2289

>  <Name> (435)
Daidzin

>  <Synonyms> (435)
N/A

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <CAS> (435)
552-66-9

>  <URL> (435)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C19H9Cl2F2N3OS

>  <MolWeight> (436)
436.2620664

>  <Cat> (436)
S1458

>  <Name> (436)
VX-745

>  <Synonyms> (436)
N/A

>  <Target> (436)
p38 MAPK 

>  <Form> (436)
Free Base

>  <CAS> (436)
209410-46-8

>  <URL> (436)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C13H16N6O4

>  <MolWeight> (437)
320.30394

>  <Cat> (437)
S1117

>  <Name> (437)
Triciribine

>  <Synonyms> (437)
N/A

>  <Target> (437)
Akt

>  <Form> (437)
Free Base

>  <CAS> (437)
35943-35-2

>  <URL> (437)
http://www.selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (438)
438

>  <Formula> (438)
C8H7NO2S

>  <MolWeight> (438)
181.21168

>  <Cat> (438)
S2930

>  <Name> (438)
Pifithrin-¦Ì

>  <Synonyms> (438)
NSC 303580, PFT¦Ì

>  <Target> (438)
p53

>  <Form> (438)
Free Base

>  <CAS> (438)
64984-31-2

>  <URL> (438)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Nisoldipine.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C20H24N2O6

>  <MolWeight> (439)
388.41436

>  <Cat> (439)
S1748

>  <Name> (439)
Nisoldipine

>  <Synonyms> (439)
Zadipina

>  <Target> (439)
Calcium Channel

>  <Form> (439)
Free Base

>  <CAS> (439)
63675-72-9

>  <URL> (439)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/04272014552D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (440)
440

>  <Formula> (440)
C43H58N4O12

>  <MolWeight> (440)
822.94022

>  <Cat> (440)
S1764

>  <Name> (440)
Rifampin

>  <Synonyms> (440)
Rifampicin

>  <Target> (440)
DNA/RNA Synthesis

>  <Form> (440)
Free Base

>  <CAS> (440)
13292-46-1

>  <URL> (440)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/04272014552D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (441)
441

>  <Formula> (441)
C47H64N4O12

>  <MolWeight> (441)
877.03066

>  <Cat> (441)
S1760

>  <Name> (441)
Rifapentine

>  <Synonyms> (441)
Cyclopentylrifampicin

>  <Target> (441)
DNA/RNA Synthesis

>  <Form> (441)
Free Base

>  <CAS> (441)
61379-65-5

>  <URL> (441)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/04272014552D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C22H29FN3O9P

>  <MolWeight> (442)
529.4525242

>  <Cat> (442)
S2794

>  <Name> (442)
Sofosbuvir(PSI-7977)

>  <Synonyms> (442)
N/A

>  <Target> (442)
DNA/RNA Synthesis

>  <Form> (442)
Free Base

>  <CAS> (442)
1190307-88-0

>  <URL> (442)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C36H53N7O6

>  <MolWeight> (443)
679.84932

>  <Cat> (443)
S1538

>  <Name> (443)
Telaprevir (VX-950)

>  <Synonyms> (443)
LY-570310, MP-424

>  <Target> (443)
HCV Protease

>  <Form> (443)
Free Base

>  <CAS> (443)
402957-28-2

>  <URL> (443)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C46H58Cl2N4O18

>  <MolWeight> (444)
1025.87472

>  <Cat> (444)
S4163

>  <Name> (444)
Doxycycline hyclate

>  <Synonyms> (444)
N/A

>  <Target> (444)
MMP

>  <Form> (444)
hyclate

>  <CAS> (444)
24390-14-5

>  <URL> (444)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/04272014552D

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 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> (445)
445

>  <Formula> (445)
C25H35ClN4O2S

>  <MolWeight> (445)
491.089

>  <Cat> (445)
S4900

>  <Name> (445)
Tenovin-6

>  <Synonyms> (445)
N/A

>  <Target> (445)
p53,Sirtuin

>  <Form> (445)
Free Base

>  <CAS> (445)
1011557-82-6

>  <URL> (445)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/04272014552D

 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
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M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C46H58N4O14S

>  <MolWeight> (446)
923.03612

>  <Cat> (446)
S1241

>  <Name> (446)
Vincristine Sulfate

>  <Synonyms> (446)
Leurocristine

>  <Target> (446)
Microtubule Associ

>  <Form> (446)
Free Base

>  <CAS> (446)
2068-78-2

>  <URL> (446)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/04272014552D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C33H49N3O7S2

>  <MolWeight> (447)
663.88806

>  <Cat> (447)
S4282

>  <Name> (447)
Nelfinavir Mesylate

>  <Synonyms> (447)
N/A

>  <Target> (447)
HIV Protease

>  <Form> (447)
Mesylate

>  <CAS> (447)
159989-65-8

>  <URL> (447)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroambucil.cdx
csChFnd80/04272014552D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C14H19Cl2NO2

>  <MolWeight> (448)
304.21216

>  <Cat> (448)
S4288

>  <Name> (448)
Chloroambucil

>  <Synonyms> (448)
Chlorambucil

>  <Target> (448)
DNA/RNA Synthesis

>  <Form> (448)
Free Base

>  <CAS> (448)
305-03-3

>  <URL> (448)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C13H22ClN3O

>  <MolWeight> (449)
271.78628

>  <Cat> (449)
S4294

>  <Name> (449)
Procainamide HCl

>  <Synonyms> (449)
N/A

>  <Target> (449)
Sodium Channel

>  <Form> (449)
Hydrochloride

>  <CAS> (449)
614-39-1

>  <URL> (449)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Daptomycin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C72H101N17O26

>  <MolWeight> (450)
1620.67064

>  <Cat> (450)
S1373

>  <Name> (450)
Daptomycin

>  <Synonyms> (450)
LY146032

>  <Target> (450)
Others

>  <Form> (450)
Free Base

>  <CAS> (450)
103060-53-3

>  <URL> (450)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (451)
451

>  <Formula> (451)
C44H69NO12

>  <MolWeight> (451)
804.01816

>  <Cat> (451)
S5003

>  <Name> (451)
Tacrolimus (FK506)

>  <Synonyms> (451)
FR900506

>  <Target> (451)
mTOR

>  <Form> (451)
Free Base

>  <CAS> (451)
104987-11-3

>  <URL> (451)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C17H18N6

>  <MolWeight> (452)
306.36502

>  <Cat> (452)
S1378

>  <Name> (452)
Ruxolitinib (INCB018424)

>  <Synonyms> (452)
N/A

>  <Target> (452)
JAK

>  <Form> (452)
Free Base

>  <CAS> (452)
941678-49-5

>  <URL> (452)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C56H87NO16

>  <MolWeight> (453)
1030.28708

>  <Cat> (453)
S1044

>  <Name> (453)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (453)
N/A

>  <Target> (453)
mTOR

>  <Form> (453)
Free Base

>  <CAS> (453)
162635-04-3

>  <URL> (453)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/04272014552D

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    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
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   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
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M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C26H44O9

>  <MolWeight> (454)
500.62216

>  <Cat> (454)
S4297

>  <Name> (454)
Mupirocin

>  <Synonyms> (454)
N/A

>  <Target> (454)
DNA/RNA Synthesis

>  <Form> (454)
Free Base

>  <CAS> (454)
12650-69-0

>  <URL> (454)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/04272014552D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    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
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 31 35  1  0  0  0  0
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 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C25H31N7O6

>  <MolWeight> (455)
525.55694

>  <Cat> (455)
S2018

>  <Name> (455)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (455)
N/A

>  <Target> (455)
FLT3

>  <Form> (455)
Free Base

>  <CAS> (455)
1291074-87-7

>  <URL> (455)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S4002.cdx
csChFnd80/04272014552D

 34 34  0  0  0  0  0  0  0  0999 V2000
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    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    0.0000    0.0000 O   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  1  1  0  0  0  0
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  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C16H20F6N5O6P

>  <MolWeight> (456)
523.3240802

>  <Cat> (456)
S4002

>  <Name> (456)
Sitagliptin phosphate monohydrate

>  <Synonyms> (456)
MK-0431

>  <Target> (456)
DPP-4

>  <Form> (456)
phosphate &monohydrate

>  <CAS> (456)
654671-77-9

>  <URL> (456)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/04272014552D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C21H28Cl2N6O2

>  <MolWeight> (457)
467.39202

>  <Cat> (457)
S1096

>  <Name> (457)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (457)
N/A

>  <Target> (457)
HDAC

>  <Form> (457)
Dihydrochloride

>  <CAS> (457)
875320-31-3

>  <URL> (457)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/04272014552D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C5H6N4OS

>  <MolWeight> (458)
170.19234

>  <Cat> (458)
S4504

>  <Name> (458)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (458)
N/A

>  <Target> (458)
DNA/RNA Synthesis

>  <Form> (458)
Monohydrate

>  <CAS> (458)
6112-76-1

>  <URL> (458)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/04272014552D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C22H18Cl2N8

>  <MolWeight> (459)
465.33792

>  <Cat> (459)
S1263

>  <Name> (459)
CHIR-99021 (CT99021)

>  <Synonyms> (459)
N/A

>  <Target> (459)
GSK-3

>  <Form> (459)
Free Base

>  <CAS> (459)
252917-06-9

>  <URL> (459)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04272014552D

 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
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   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C32H37NO8

>  <MolWeight> (460)
563.63808

>  <Cat> (460)
S1238

>  <Name> (460)
Tamoxifen

>  <Synonyms> (460)
10540-29-1

>  <Target> (460)
Estrogen/progestogen Receptor

>  <Form> (460)
Free Base

>  <CAS> (460)
ICI 46474

>  <URL> (460)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Acetazolamide.cdx
csChFnd80/04272014552D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  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> (461)
461

>  <Formula> (461)
C4H6N4O3S2

>  <MolWeight> (461)
222.24544

>  <Cat> (461)
S4506

>  <Name> (461)
Acetazolamide

>  <Synonyms> (461)
Diamox

>  <Target> (461)
Carbonic Anhydrase

>  <Form> (461)
Free Base

>  <CAS> (461)
59-66-5

>  <URL> (461)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/04272014552D

 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> (462)
462

>  <Formula> (462)
C12H11N5

>  <MolWeight> (462)
225.24924

>  <Cat> (462)
S4511

>  <Name> (462)
6-Benzylaminopurine

>  <Synonyms> (462)
N/A

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
1214-39-7

>  <URL> (462)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
Danthron.cdx
csChFnd80/04272014552D

 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> (463)
463

>  <Formula> (463)
C14H8O4

>  <MolWeight> (463)
240.21092

>  <Cat> (463)
S4561

>  <Name> (463)
Danthron

>  <Synonyms> (463)
chrysazin, Antrapurol

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <CAS> (463)
117-10-2

>  <URL> (463)
http://www.selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/04272014552D

 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> (464)
464

>  <Formula> (464)
C7H6O3

>  <MolWeight> (464)
138.12074

>  <Cat> (464)
S4539

>  <Name> (464)
Salicylic acid

>  <Synonyms> (464)
2-Hydroxybenzoic acid

>  <Target> (464)
COX

>  <Form> (464)
Free Base

>  <CAS> (464)
69-72-7

>  <URL> (464)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/04272014552D

 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> (465)
465

>  <Formula> (465)
C12H18O2

>  <MolWeight> (465)
194.27012

>  <Cat> (465)
S4571

>  <Name> (465)
Hexylresorcinol

>  <Synonyms> (465)
4-Hexylresorcinol

>  <Target> (465)
Tyrosinase

>  <Form> (465)
Free Base

>  <CAS> (465)
136-77-6

>  <URL> (465)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/04272014552D

 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> (466)
466

>  <Formula> (466)
C9H6N2O3

>  <MolWeight> (466)
190.15554

>  <Cat> (466)
S4591

>  <Name> (466)
Nitroxoline

>  <Synonyms> (466)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (466)
Topoisomerase

>  <Form> (466)
Free Base

>  <CAS> (466)
4008-48-4

>  <URL> (466)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/04272014552D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2042    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    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
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C6H6O2

>  <MolWeight> (467)
110.11064

>  <Cat> (467)
S4580

>  <Name> (467)
Hydroquinone

>  <Synonyms> (467)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (467)
ROS

>  <Form> (467)
Free Base

>  <CAS> (467)
123-31-9

>  <URL> (467)
http://www.selleckchem.com/products/hydroquinone.html

$$$$

csChFnd80/04272014552D

 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> (468)
468

>  <Formula> (468)
C20H28Cl3N3O3

>  <MolWeight> (468)
464.81362

>  <Cat> (468)
S4589

>  <Name> (468)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (468)
N/A

>  <Target> (468)
Transferase,Histone

>  <Form> (468)
dihydrochloride dihydrate

>  <CAS> (468)
6398-98-7

>  <URL> (468)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/04272014552D

 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> (469)
469

>  <Formula> (469)
C18H20FN3O4R

>  <MolWeight> (469)
361.3675032

>  <Cat> (469)
S4604

>  <Name> (469)
Levofloxacin hydrate

>  <Synonyms> (469)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (469)
Topoisomerase

>  <Form> (469)
hydrate

>  <CAS> (469)
138199-71-0

>  <URL> (469)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/04272014552D

 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> (470)
470

>  <Formula> (470)
C7H6O5

>  <MolWeight> (470)
170.11954

>  <Cat> (470)
S4603

>  <Name> (470)
Gallic acid

>  <Synonyms> (470)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (470)
ROS

>  <Form> (470)
Free Base

>  <CAS> (470)
149-91-7

>  <URL> (470)
http://www.selleckchem.com/products/gallic-acid.html

$$$$

csChFnd80/04272014552D

 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> (471)
471

>  <Formula> (471)
C20H29N2NaO11S

>  <MolWeight> (471)
528.50583

>  <Cat> (471)
S4666

>  <Name> (471)
Sivelestat sodium tetrahydrate

>  <Synonyms> (471)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (471)
Serine Protease

>  <Form> (471)
Sodium salt tetrahydrate

>  <CAS> (471)
201677-61-4

>  <URL> (471)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$

csChFnd80/04272014552D

 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> (472)
472

>  <Formula> (472)
C14H9N4NaO5R

>  <MolWeight> (472)
336.23483

>  <Cat> (472)
S4648

>  <Name> (472)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (472)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (472)
Calcium Channel

>  <Form> (472)
Sodium salt hemiheptahydrate

>  <CAS> (472)
24868-20-0

>  <URL> (472)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/04272014552D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (473)
473

>  <Formula> (473)
C18H27N3O3

>  <MolWeight> (473)
333.42528

>  <Cat> (473)
S4697

>  <Name> (473)
Saxagliptin hydrate 

>  <Synonyms> (473)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (473)
DPP-4

>  <Form> (473)
hydrate

>  <CAS> (473)
945667-22-1

>  <URL> (473)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/04272014552D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C22H30N6ORS

>  <MolWeight> (474)
426.5782

>  <Cat> (474)
S4636

>  <Name> (474)
Teneligliptin hydrobromide

>  <Synonyms> (474)
Teneligliptin hydrobromide anhydrous

>  <Target> (474)
DPP-4

>  <Form> (474)
hydrobromide

>  <CAS> (474)
906093-29-6

>  <URL> (474)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/04272014552D

 51 53  0  0  0  0  0  0  0  0999 V2000
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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
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   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
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   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (475)
475

>  <Formula> (475)
C38H52N6O7

>  <MolWeight> (475)
704.85548

>  <Cat> (475)
S4662

>  <Name> (475)
Atazanavir

>  <Synonyms> (475)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (475)
HIV Protease

>  <Form> (475)
Free Base

>  <CAS> (475)
198904-31-3

>  <URL> (475)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/04272014552D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   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
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   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C32H43N5O4

>  <MolWeight> (476)
561.71492

>  <Cat> (476)
S2754

>  <Name> (476)
AT-406

>  <Synonyms> (476)
N/A

>  <Target> (476)
IAP

>  <Form> (476)
Free Base

>  <CAS> (476)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (476)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/04272014552D

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    2.3900    1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    5.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    5.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3288    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
  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> (477)
477

>  <Formula> (477)
C10H12N4O5S

>  <MolWeight> (477)
300.29108

>  <Cat> (477)
S3077

>  <Name> (477)
Tazobactam

>  <Synonyms> (477)
N/A

>  <Target> (477)
Antifection

>  <Form> (477)
Free Base

>  <CAS> (477)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (477)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4715 Benzamide.cdx
csChFnd80/04272014552D

  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> (478)
478

>  <Formula> (478)
C7H7NO

>  <MolWeight> (478)
121.13658

>  <Cat> (478)
S4715

>  <Name> (478)
Benzamide

>  <Synonyms> (478)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (478)
Others

>  <Form> (478)
Free Base

>  <CAS> (478)
55-21-0

>  <URL> (478)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/04272014552D

 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> (479)
479

>  <Formula> (479)
C6H7NO2S

>  <MolWeight> (479)
157.19028

>  <Cat> (479)
S4725

>  <Name> (479)
Benzenesulfonamide

>  <Synonyms> (479)
N/A

>  <Target> (479)
Carbonic Anhydrase

>  <Form> (479)
Free Base

>  <CAS> (479)
36070

>  <URL> (479)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/04272014552D

 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> (480)
480

>  <Formula> (480)
C6H12O5

>  <MolWeight> (480)
164.15648

>  <Cat> (480)
S4701

>  <Name> (480)
2-Deoxy-D-glucose

>  <Synonyms> (480)
2-deoxyglucose, NSC 15193

>  <Target> (480)
Others

>  <Form> (480)
Free Base

>  <CAS> (480)
154-17-6

>  <URL> (480)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/04272014552D

  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> (481)
481

>  <Formula> (481)
C6H6N2O

>  <MolWeight> (481)
122.12464

>  <Cat> (481)
S4710

>  <Name> (481)
Picolinamide

>  <Synonyms> (481)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (481)
PARP

>  <Form> (481)
Free Base

>  <CAS> (481)
1452-77-3

>  <URL> (481)
http://www.selleckchem.com/products/picolinamide.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/04272014552D

 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> (482)
482

>  <Formula> (482)
C15H14O6

>  <MolWeight> (482)
290.26806

>  <Cat> (482)
S4723

>  <Name> (482)
(-)Epicatechin

>  <Synonyms> (482)
L-Epicatechin, (-)-Epicatechol

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <CAS> (482)
490-46-0

>  <URL> (482)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/04272014552D

 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> (483)
483

>  <Formula> (483)
C21H26ClN3OS

>  <MolWeight> (483)
403.96864

>  <Cat> (483)
S4731

>  <Name> (483)
Perphenazine

>  <Synonyms> (483)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (483)
Dopamine Receptor

>  <Form> (483)
Free Base

>  <CAS> (483)
58-39-9

>  <URL> (483)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/04272014552D

 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
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 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C12H16ClN

>  <MolWeight> (484)
209.71514

>  <Cat> (484)
S4732

>  <Name> (484)
MPTP hydrochloride

>  <Synonyms> (484)
N/A

>  <Target> (484)
Dopamine Receptor

>  <Form> (484)
hydrochloride

>  <CAS> (484)
23007-85-4

>  <URL> (484)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/04272014552D

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    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
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C19H20N4O

>  <MolWeight> (485)
320.3883

>  <Cat> (485)
S2741

>  <Name> (485)
MK-4827(Niraparib)

>  <Synonyms> (485)
N/A

>  <Target> (485)
PARP

>  <Form> (485)
Free Base

>  <CAS> (485)
1038915-60-4

>  <URL> (485)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/04272014552D

 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
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   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
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    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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    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
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    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
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  6 12  1  0  0  0  0
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 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
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 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> (486)
486

>  <Formula> (486)
C36H30O16

>  <MolWeight> (486)
718.6138

>  <Cat> (486)
S4735

>  <Name> (486)
Salvianolic acid B

>  <Synonyms> (486)
Lithospermate B

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
121521-90-2

>  <URL> (486)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/04272014552D

 36 41  0  0  0  0  0  0  0  0999 V2000
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    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
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 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C27H39NO3

>  <MolWeight> (487)
425.60346

>  <Cat> (487)
S4747

>  <Name> (487)
Jervine

>  <Synonyms> (487)
11-Ketocyclopamine

>  <Target> (487)
Hedgehog/Smoothened

>  <Form> (487)
Free Base

>  <CAS> (487)
469-59-0

>  <URL> (487)
http://www.selleckchem.com/products/jervine.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/04272014552D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    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> (488)
488

>  <Formula> (488)
C14H12O4

>  <MolWeight> (488)
244.24268

>  <Cat> (488)
S4739

>  <Name> (488)
Oxyresveratrol

>  <Synonyms> (488)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <CAS> (488)
29700-22-9

>  <URL> (488)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/04272014552D

 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> (489)
489

>  <Formula> (489)
C11H6O3

>  <MolWeight> (489)
186.16354

>  <Cat> (489)
S4737

>  <Name> (489)
Psoralen

>  <Synonyms> (489)
psoralene, Ficusin, Furocoumarin

>  <Target> (489)
DNA/RNA Synthesis

>  <Form> (489)
Free Base

>  <CAS> (489)
66-97-7

>  <URL> (489)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/04272014552D

 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> (490)
490

>  <Formula> (490)
C8H11N2NaO4S

>  <MolWeight> (490)
254.23871

>  <Cat> (490)
S4750

>  <Name> (490)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (490)
N/A

>  <Target> (490)
Autophagy

>  <Form> (490)
sodium salt hyd

>  <CAS> (490)
6209-17-2

>  <URL> (490)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
Stavudine.cdx
csChFnd80/04272014552D

 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> (491)
491

>  <Formula> (491)
C10H12N2O4

>  <MolWeight> (491)
224.21328

>  <Cat> (491)
S1398

>  <Name> (491)
Stavudine

>  <Synonyms> (491)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (491)
Reverse Transcriptase

>  <Form> (491)
free base

>  <CAS> (491)
3056-17-5

>  <URL> (491)
http://selleckchem.com/products/Stavudine.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/04272014552D

 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> (492)
492

>  <Formula> (492)
C18H16O8

>  <MolWeight> (492)
360.31484

>  <Cat> (492)
S3612

>  <Name> (492)
Rosmarinic acid

>  <Synonyms> (492)
Rosemary acid

>  <Target> (492)
IKK ¦Â

>  <Form> (492)
free base

>  <CAS> (492)
20283-92-5

>  <URL> (492)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/04272014552D

  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> (493)
493

>  <Formula> (493)
C6H7NO2

>  <MolWeight> (493)
125.12528

>  <Cat> (493)
S3692

>  <Name> (493)
N-Ethylmaleimide (NEM)

>  <Synonyms> (493)
N/A

>  <Target> (493)
cysteine peptidases

>  <Form> (493)
free base

>  <CAS> (493)
128-53-0

>  <URL> (493)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/04272014552D

 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> (494)
494

>  <Formula> (494)
C7H11ClN2O2S

>  <MolWeight> (494)
222.69244

>  <Cat> (494)
S3697

>  <Name> (494)
Mafenide hydrochloride

>  <Synonyms> (494)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (494)
carbonic anhydrase

>  <Form> (494)
hydrochloride

>  <CAS> (494)
138-37-4

>  <URL> (494)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/04272014552D

 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
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   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
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 16  9  1  1  0  0  0
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M  END
>  <Mol_ID> (495)
495

>  <Formula> (495)
C48H78O19

>  <MolWeight> (495)
959.12152

>  <Cat> (495)
S3616

>  <Name> (495)
Asiaticoside

>  <Synonyms> (495)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (495)
Others

>  <Form> (495)
free base

>  <CAS> (495)
16830-15-2

>  <URL> (495)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/04272014552D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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  1 30  1  1  0  0  0
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M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C30H52O4

>  <MolWeight> (496)
476.73148

>  <Cat> (496)
S3617

>  <Name> (496)
(20S)-Protopanaxatriol

>  <Synonyms> (496)
g-PPT, 20(S)-APPT

>  <Target> (496)
GR,ER

>  <Form> (496)
free base

>  <CAS> (496)
34080-08-5

>  <URL> (496)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/04272014552D

 12 12  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
    1.2124    3.5000    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    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 Cl  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 Cl  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
    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
    2.4249    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
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C3Cl3N3O3

>  <MolWeight> (497)
232.4094

>  <Cat> (497)
S3632

>  <Name> (497)
Trichloroisocyanuric acid

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <CAS> (497)
87-90-1

>  <URL> (497)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/04272014552D

  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
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C5H12N2S2

>  <MolWeight> (498)
164.29218

>  <Cat> (498)
S3633

>  <Name> (498)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (498)
APDC, PDTC

>  <Target> (498)
NF-¦ÊB

>  <Form> (498)
ammonium salt

>  <CAS> (498)
5108-96-3

>  <URL> (498)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3613 Scoparone.cdx
csChFnd80/04272014552D

 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> (499)
499

>  <Formula> (499)
C11H10O4

>  <MolWeight> (499)
206.1947

>  <Cat> (499)
S3613

>  <Name> (499)
Scoparone

>  <Synonyms> (499)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
120-08-1

>  <URL> (499)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/04272014552D

 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> (500)
500

>  <Formula> (500)
C15H18O2

>  <MolWeight> (500)
230.30222

>  <Cat> (500)
S3615

>  <Name> (500)
Dehydrocostus Lactone

>  <Synonyms> (500)
N/A

>  <Target> (500)
 IKK¦Â

>  <Form> (500)
free base

>  <CAS> (500)
477-43-0

>  <URL> (500)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/04272014552D

 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> (501)
501

>  <Formula> (501)
C9H10O5

>  <MolWeight> (501)
198.1727

>  <Cat> (501)
S3629

>  <Name> (501)
Syringic acid

>  <Synonyms> (501)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
530-57-4

>  <URL> (501)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/04272014552D

 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> (502)
502

>  <Formula> (502)
C9H10O4

>  <MolWeight> (502)
182.1733

>  <Cat> (502)
S3630

>  <Name> (502)
Methyl Vanillate

>  <Synonyms> (502)
N/A

>  <Target> (502)
Wnt/¦Â-Catenin

>  <Form> (502)
free base

>  <CAS> (502)
3943-74-6

>  <URL> (502)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/04272014552D

 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> (503)
503

>  <Formula> (503)
C7H5NO4

>  <MolWeight> (503)
167.1189

>  <Cat> (503)
S3624

>  <Name> (503)
Quinolinic acid

>  <Synonyms> (503)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (503)
NMDAR

>  <Form> (503)
free base

>  <CAS> (503)
89-00-9

>  <URL> (503)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/04272014552D

 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> (504)
504

>  <Formula> (504)
C7H6O3

>  <MolWeight> (504)
138.12074

>  <Cat> (504)
S3626

>  <Name> (504)
Sesamol

>  <Synonyms> (504)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <CAS> (504)
533-31-3

>  <URL> (504)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/04272014552D

 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> (505)
505

>  <Formula> (505)
C9H6O3

>  <MolWeight> (505)
162.14214

>  <Cat> (505)
S3675

>  <Name> (505)
Umbelliferone

>  <Synonyms> (505)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
93-35-6

>  <URL> (505)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/04272014552D

 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> (506)
506

>  <Formula> (506)
C11H8O3

>  <MolWeight> (506)
188.17942

>  <Cat> (506)
S3661

>  <Name> (506)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (506)
N/A

>  <Target> (506)
PKC

>  <Form> (506)
free base

>  <CAS> (506)
2348-82-5

>  <URL> (506)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/04272014552D

  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
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M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C3H5NO4

>  <MolWeight> (507)
119.0761

>  <Cat> (507)
S3652

>  <Name> (507)
3-Nitropropionic acid

>  <Synonyms> (507)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (507)
mitochondrial respiratory Complex II succin

>  <Form> (507)
free base

>  <CAS> (507)
504-88-1

>  <URL> (507)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/04272014552D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C14H18O4

>  <MolWeight> (508)
250.29032

>  <Cat> (508)
S3665

>  <Name> (508)
Trolox

>  <Synonyms> (508)
N/A

>  <Target> (508)
Vitamin

>  <Form> (508)
free base

>  <CAS> (508)
53188-07-1

>  <URL> (508)
http://www.selleckchem.com/products/trolox.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/04272014552D

 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
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M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C25H32O2

>  <MolWeight> (509)
364.52038

>  <Cat> (509)
S3671

>  <Name> (509)
Quinestrol

>  <Synonyms> (509)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (509)
Estrogen/progestogen Receptor

>  <Form> (509)
free base

>  <CAS> (509)
152-43-2

>  <URL> (509)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/04272014552D

 54 60  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C38H50N6O9S

>  <MolWeight> (510)
766.9034

>  <Cat> (510)
S3728

>  <Name> (510)
Grazoprevir

>  <Synonyms> (510)
MK5172

>  <Target> (510)
Hepatitis C Virus NS3/4A Protease

>  <Form> (510)
free base

>  <CAS> (510)
1350514-68-9

>  <URL> (510)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/04272014552D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C9H14N2O4S

>  <MolWeight> (511)
246.28346

>  <Cat> (511)
S3647

>  <Name> (511)
Mafenide Acetate

>  <Synonyms> (511)
N/A

>  <Target> (511)
carbonic anhydrase

>  <Form> (511)
acetate

>  <CAS> (511)
13009-99-9

>  <URL> (511)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (512)
513

>  <Formula> (512)
C7H22Cl3N3

>  <MolWeight> (512)
254.62868

>  <Cat> (512)
S3653

>  <Name> (512)
Spermidine trihydrochloride

>  <Synonyms> (512)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (512)
NMDAR,Autophagy

>  <Form> (512)
trihydrochloride

>  <CAS> (512)
334-50-9

>  <URL> (512)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (513)
514

>  <Formula> (513)
C49H54N8O8

>  <MolWeight> (513)
883.00186

>  <Cat> (513)
S3724

>  <Name> (513)
Velpatasvir

>  <Synonyms> (513)
GS-5816

>  <Target> (513)
NS5A

>  <Form> (513)
free base

>  <CAS> (513)
1377049-84-7

>  <URL> (513)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (514)
515

>  <Formula> (514)
C27H45N5O5

>  <MolWeight> (514)
519.6767

>  <Cat> (514)
S3733

>  <Name> (514)
Boceprevir

>  <Synonyms> (514)
N/A

>  <Target> (514)
hepatitis C virus (HCV) protease

>  <Form> (514)
free base

>  <CAS> (514)
394730-60-0

>  <URL> (514)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/04272014552D

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  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> (515)
516

>  <Formula> (515)
C15H12O2

>  <MolWeight> (515)
224.25458

>  <Cat> (515)
S3679

>  <Name> (515)
Flavanone

>  <Synonyms> (515)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (515)
Others

>  <Form> (515)
free base

>  <CAS> (515)
487-26-3

>  <URL> (515)
http://www.selleckchem.com/products/flavanone.html

$$$$
Rotenone.cdx
csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   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
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    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
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   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
    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
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   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
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    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  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  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  2  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
  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (516)
517

>  <Formula> (516)
C23H22O6

>  <MolWeight> (516)
394.41718

>  <Cat> (516)
S2348

>  <Name> (516)
Rotenone (Barbasco)

>  <Synonyms> (516)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (516)
Antifection

>  <Form> (516)
free base

>  <CAS> (516)
83-79-4

>  <URL> (516)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/04272014552D

 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> (517)
518

>  <Formula> (517)
C13H14N2R2

>  <MolWeight> (517)
198.26366

>  <Cat> (517)
S3639

>  <Name> (517)
Tacrine hydrochloride hydrate

>  <Synonyms> (517)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (517)
cholinesterase

>  <Form> (517)
hydrochloride hydrate

>  <CAS> (517)
206658-92-6

>  <URL> (517)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/04272014552D

 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> (518)
519

>  <Formula> (518)
C9H8O3

>  <MolWeight> (518)
164.15802

>  <Cat> (518)
S4759

>  <Name> (518)
p-Coumaric Acid

>  <Synonyms> (518)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (518)
Antifection

>  <Form> (518)
free base

>  <CAS> (518)
501-98-4

>  <URL> (518)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04272014552D

 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
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (519)
520

>  <Formula> (519)
C26H45NO6S

>  <MolWeight> (519)
499.7036

>  <Cat> (519)
S3654

>  <Name> (519)
Tauroursodeoxycholic Acid

>  <Synonyms> (519)
N/A

>  <Target> (519)
Others

>  <Form> (519)
free base

>  <CAS> (519)
14605-22-2

>  <URL> (519)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/04272014552D

 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
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  7 11  1  0  0  0  0
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 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> (520)
521

>  <Formula> (520)
C15H12O4

>  <MolWeight> (520)
256.25338

>  <Cat> (520)
S3941

>  <Name> (520)
Pinocembrin

>  <Synonyms> (520)
Pinocembrin

>  <Target> (520)
Antifection

>  <Form> (520)
free base

>  <CAS> (520)
480-39-7

>  <URL> (520)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/04272014552D

 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> (521)
522

>  <Formula> (521)
C16H14O4

>  <MolWeight> (521)
270.27996

>  <Cat> (521)
S3867

>  <Name> (521)
Cardamoni

>  <Synonyms> (521)
Alpinetin chalcone, cardamomin

>  <Target> (521)
NF-¦ÊB,Calcium Channel

>  <Form> (521)
free base

>  <CAS> (521)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/04272014552D

 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> (522)
523

>  <Formula> (522)
C11H12O5

>  <MolWeight> (522)
224.20998

>  <Cat> (522)
S3981

>  <Name> (522)
Sinapinic Acid

>  <Synonyms> (522)
Sinapic acid

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
530-59-6

>  <URL> (522)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/04272014552D

 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> (523)
524

>  <Formula> (523)
C18H22O4

>  <MolWeight> (523)
302.36488

>  <Cat> (523)
S3984

>  <Name> (523)
Nordihydroguaiaretic acid

>  <Synonyms> (523)
N/A

>  <Target> (523)
lipoxygenase

>  <Form> (523)
free base

>  <CAS> (523)
500-38-9

>  <URL> (523)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/04272014552D

 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> (524)
525

>  <Formula> (524)
C8H12N2

>  <MolWeight> (524)
136.19428

>  <Cat> (524)
S3956

>  <Name> (524)
Tetramethylpyrazine

>  <Synonyms> (524)
ligustrazine

>  <Target> (524)
PDE

>  <Form> (524)
free base

>  <CAS> (524)
1124-11-4

>  <URL> (524)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/04272014552D

 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> (525)
526

>  <Formula> (525)
C6H13NO4

>  <MolWeight> (525)
163.17172

>  <Cat> (525)
S3839

>  <Name> (525)
1-Deoxynojirimycin

>  <Synonyms> (525)
duvoglustat, moranolin

>  <Target> (525)
¦Á-glucosidase

>  <Form> (525)
free base

>  <CAS> (525)
19130-96-2

>  <URL> (525)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/04272014552D

 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
   20.9207    4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    3.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4212    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8615    8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7214   11.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040   11.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9160    9.6110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7926    7.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2069    9.6895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2423   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0515   10.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7940    8.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1234    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9597   11.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (526)
527

>  <Formula> (526)
C60H102O29

>  <MolWeight> (526)
1287.43448

>  <Cat> (526)
S3815

>  <Name> (526)
Mogroside V

>  <Synonyms> (526)
N/A

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
88901-36-4

>  <URL> (526)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/04272014552D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
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  4  9  1  0  0  0  0
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  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
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 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
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 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
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 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
528

>  <Formula> (527)
C19H20O5

>  <MolWeight> (527)
328.3591

>  <Cat> (527)
S3819

>  <Name> (527)
Decursinol angelate

>  <Synonyms> (527)
N/A

>  <Target> (527)
PKC

>  <Form> (527)
free base

>  <CAS> (527)
130848-06-5

>  <URL> (527)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/04272014552D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    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
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  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
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
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 10 18  1  0  0  0  0
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 18 22  1  0  0  0  0
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 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> (528)
529

>  <Formula> (528)
C24H32O6

>  <MolWeight> (528)
416.50728

>  <Cat> (528)
S3822

>  <Name> (528)
Schisandrin A

>  <Synonyms> (528)
Deoxyschizandrin, Wuweizisu A

>  <Target> (528)
AdipoR2

>  <Form> (528)
free base

>  <CAS> (528)
61281-38-7

>  <URL> (528)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/04272014552D

 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
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    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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> (529)
530

>  <Formula> (529)
C21H20O11

>  <MolWeight> (529)
448.3769

>  <Cat> (529)
S3824

>  <Name> (529)
Quercitrin

>  <Synonyms> (529)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (529)
Others

>  <Form> (529)
free base

>  <CAS> (529)
522-12-3

>  <URL> (529)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/04272014552D

 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> (530)
531

>  <Formula> (530)
C8H10O3

>  <MolWeight> (530)
154.1632

>  <Cat> (530)
S3826

>  <Name> (530)
Hydroxytyrosol

>  <Synonyms> (530)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
10597-60-1

>  <URL> (530)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/04272014552D

 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> (531)
532

>  <Formula> (531)
C13H18O7

>  <MolWeight> (531)
286.27782

>  <Cat> (531)
S3828

>  <Name> (531)
Orcinol glucoside

>  <Synonyms> (531)
Sakakin

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <CAS> (531)
21082-33-7

>  <URL> (531)
http://www.selleckchem.com/products/orcinol-glucoside.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/04272014552D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    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
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   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   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   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
    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 O   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    8.4000    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
    7.2746    7.7000    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    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 O   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
    8.4870    8.4000    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
   10.9119    1.4000    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
    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
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
   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
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 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
 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 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  1  0  0  0  0
 37 39  2  0  0  0  0
 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> (532)
533

>  <Formula> (532)
C30H18O10

>  <MolWeight> (532)
538.45792

>  <Cat> (532)
S3833

>  <Name> (532)
Amentoflavone

>  <Synonyms> (532)
Didemethyl Ginkgetin

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
1617-53-4

>  <URL> (532)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/04272014552D

 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
    3.6373    1.3156    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
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   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
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    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
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   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
    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
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    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  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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 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
 19 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
 25 27  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (533)
534

>  <Formula> (533)
C40H52O4

>  <MolWeight> (533)
596.83848

>  <Cat> (533)
S3834

>  <Name> (533)
Astaxanthin

>  <Synonyms> (533)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
472-61-7

>  <URL> (533)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/04272014552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  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
    1.2954    7.9655    0.0000 O   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
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    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 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
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 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (534)
535

>  <Formula> (534)
C17H26O10

>  <MolWeight> (534)
390.38234

>  <Cat> (534)
S3835

>  <Name> (534)
Loganin

>  <Synonyms> (534)
Loganoside

>  <Target> (534)
AChE,BACE1,BChE

>  <Form> (534)
free base

>  <CAS> (534)
18524-94-2

>  <URL> (534)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/04272014552D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    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
  3 11  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
 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> (535)
536

>  <Formula> (535)
C17H26O4

>  <MolWeight> (535)
294.38594

>  <Cat> (535)
S3836

>  <Name> (535)
6-Gingerol

>  <Synonyms> (535)
CI-1011

>  <Target> (535)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (535)
free base

>  <CAS> (535)
23513-14-6

>  <URL> (535)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/04272014552D

 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
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    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5972    6.0211    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  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> (536)
537

>  <Formula> (536)
C20H28O4

>  <MolWeight> (536)
332.43392

>  <Cat> (536)
S3838

>  <Name> (536)
Carnosic acid

>  <Synonyms> (536)
salvin

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
639426

>  <URL> (536)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/04272014552D

 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
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    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
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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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   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
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    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 13 15  1  0  0  0  0
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  3 17  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  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  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
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 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> (537)
538

>  <Formula> (537)
C27H30O10

>  <MolWeight> (537)
514.5211

>  <Cat> (537)
S3840

>  <Name> (537)
Baohuoside I

>  <Synonyms> (537)
Icariside II

>  <Target> (537)
ROS

>  <CAS> (537)
113558-15-9

>  <URL> (537)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/04272014552D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    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
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    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> (538)
539

>  <Formula> (538)
C21H20O12

>  <MolWeight> (538)
464.3763

>  <Cat> (538)
S3842

>  <Name> (538)
Isoquercitrin

>  <Synonyms> (538)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (538)
Wnt/¦Â-catenin

>  <Form> (538)
free base

>  <CAS> (538)
482-35-9

>  <URL> (538)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/04272014552D

 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> (539)
540

>  <Formula> (539)
C40H58O4

>  <MolWeight> (539)
602.88612

>  <Cat> (539)
S3957

>  <Name> (539)
Gamma-Oryzanol

>  <Synonyms> (539)
N/A

>  <Target> (539)
Others

>  <Form> (539)
free base

>  <CAS> (539)
11042-64-1

>  <URL> (539)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3769 Palmatine.cdx
csChFnd80/04272014552D

 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> (540)
541

>  <Formula> (540)
C21H22NO4+

>  <MolWeight> (540)
352.40368

>  <Cat> (540)
S3769

>  <Name> (540)
Palmatine

>  <Synonyms> (540)
Berbericinine, Burasaine

>  <Target> (540)
AChE,BChE 

>  <Form> (540)
free base

>  <CAS> (540)
3486-67-7

>  <URL> (540)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/04272014552D

 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> (541)
542

>  <Formula> (541)
C8H10O2

>  <MolWeight> (541)
138.1638

>  <Cat> (541)
S3773

>  <Name> (541)
Tyrosol

>  <Synonyms> (541)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
501-94-0

>  <URL> (541)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/04272014552D

 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> (542)
543

>  <Formula> (542)
C8H13ClN2

>  <MolWeight> (542)
172.65522

>  <Cat> (542)
S3775

>  <Name> (542)
Ligustrazine hydrochloride

>  <Synonyms> (542)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (542)
Immunology & Inflammation

>  <Form> (542)
hydrochloride

>  <CAS> (542)
76494-51-4

>  <URL> (542)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/04272014552D

 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> (543)
544

>  <Formula> (543)
C19H24ClNO4

>  <MolWeight> (543)
365.85116

>  <Cat> (543)
S3758

>  <Name> (543)
Sinomenine hydrochloride

>  <Synonyms> (543)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (543)
Immunology & Inflammation

>  <Form> (543)
hydrochloride

>  <CAS> (543)
6080-33-7

>  <URL> (543)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/04272014552D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  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  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
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (544)
545

>  <Formula> (544)
C7H14ClNO2

>  <MolWeight> (544)
179.64456

>  <Cat> (544)
S3760

>  <Name> (544)
Stachydrine hydrochloride

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
chloride

>  <CAS> (544)
4136-37-2

>  <URL> (544)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/04272014552D

 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> (545)
546

>  <Formula> (545)
C10H10O4

>  <MolWeight> (545)
194.184

>  <Cat> (545)
S3764

>  <Name> (545)
Isoferulic Acid

>  <Synonyms> (545)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <CAS> (545)
537-73-5

>  <URL> (545)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/04272014552D

 26 28  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
    3.6373    4.9000    0.0000 C   0  0  2  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
    4.8497    4.2000    0.0000 C   0  0  2  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    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   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
    4.8497    7.0000    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
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  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
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  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
   10.9119    4.9000    0.0000 O   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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  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  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 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
 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
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (546)
547

>  <Formula> (546)
C16H20O9

>  <MolWeight> (546)
356.3246

>  <Cat> (546)
S3777

>  <Name> (546)
Gentiopicroside

>  <Synonyms> (546)
Gentiopicrin

>  <Target> (546)
CYP2A6,CYP2E1

>  <Form> (546)
free base

>  <CAS> (546)
20831-76-9

>  <URL> (546)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/04272014552D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (547)
548

>  <Formula> (547)
C35H46O20

>  <MolWeight> (547)
786.72774

>  <Cat> (547)
S3783

>  <Name> (547)
Echinacoside

>  <Synonyms> (547)
N/A

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
82854-37-3

>  <URL> (547)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/04272014552D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    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
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  2  6  1  0  0  0  0
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  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  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 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (548)
549

>  <Formula> (548)
C26H30O7

>  <MolWeight> (548)
454.5122

>  <Cat> (548)
S3784

>  <Name> (548)
Obacunone

>  <Synonyms> (548)
N/A

>  <Target> (548)
Nrf2,Aromatase

>  <Form> (548)
free base

>  <CAS> (548)
751-03-1

>  <URL> (548)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/04272014552D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
 15 16  1  0  0  0  0
 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> (549)
550

>  <Formula> (549)
C20H20O4

>  <MolWeight> (549)
324.3704

>  <Cat> (549)
S3786

>  <Name> (549)
Glabridin

>  <Synonyms> (549)
Q-100692, KB-289522, LS-176045

>  <Target> (549)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (549)
free base

>  <CAS> (549)
59870-68-7

>  <URL> (549)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/04272014552D

 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
    8.4954    5.6171    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
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    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
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5323    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  1  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 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
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 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 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> (550)
551

>  <Formula> (550)
C32H46O16

>  <MolWeight> (550)
686.69804

>  <Cat> (550)
S3780

>  <Name> (550)
Secoisolariciresinol diglucoside

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
free base

>  <CAS> (550)
148244-82-0

>  <URL> (550)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/04272014552D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    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 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (551)
552

>  <Formula> (551)
C21H22O9

>  <MolWeight> (551)
418.39398

>  <Cat> (551)
S3930

>  <Name> (551)
Liquiritin

>  <Synonyms> (551)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <CAS> (551)
551-15-5

>  <URL> (551)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/04272014552D

 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
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (552)
553

>  <Formula> (552)
C21H22O11

>  <MolWeight> (552)
450.39278

>  <Cat> (552)
S3932

>  <Name> (552)
Astilbin

>  <Synonyms> (552)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (552)
Immunology & Inflammation related

>  <Form> (552)
free base

>  <CAS> (552)
29838-67-3

>  <URL> (552)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3755 Betaine.cdx
csChFnd80/04272014552D

  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> (553)
554

>  <Formula> (553)
C5H11NO2

>  <MolWeight> (553)
117.14634

>  <Cat> (553)
S3755

>  <Name> (553)
Betaine

>  <Synonyms> (553)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (553)
Others

>  <Form> (553)
inner salt

>  <CAS> (553)
107-43-7

>  <URL> (553)
http://www.selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/04272014552D

 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
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
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  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  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
 21 23  1  0  0  0  0
 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> (554)
555

>  <Formula> (554)
C30H48O4

>  <MolWeight> (554)
472.69972

>  <Cat> (554)
S3837

>  <Name> (554)
Echinocystic acid

>  <Synonyms> (554)
N/A

>  <Target> (554)
Immunology & Inflammation

>  <Form> (554)
free base

>  <CAS> (554)
510-30-5

>  <URL> (554)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/04272014552D

 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
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    0.0000    4.2212    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  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> (555)
556

>  <Formula> (555)
C18H16O7

>  <MolWeight> (555)
344.31544

>  <Cat> (555)
S3846

>  <Name> (555)
Eupatilin

>  <Synonyms> (555)
NSC 122413

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
22368-21-4

>  <URL> (555)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/04272014552D

 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> (556)
557

>  <Formula> (556)
C10H12O4

>  <MolWeight> (556)
196.19988

>  <Cat> (556)
S3848

>  <Name> (556)
Hydroxytyrosol Acetate

>  <Synonyms> (556)
HTy-Ac

>  <Target> (556)
Others

>  <Form> (556)
free base

>  <CAS> (556)
69039-02-7

>  <URL> (556)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/04272014552D

 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> (557)
558

>  <Formula> (557)
C19H22O6

>  <MolWeight> (557)
346.37438

>  <Cat> (557)
S4766

>  <Name> (557)
Gibberellic acid

>  <Synonyms> (557)
Gibberellin, Gibberellin A3, GA3

>  <Target> (557)
Others

>  <Form> (557)
free base

>  <CAS> (557)
28281

>  <URL> (557)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04272014552D

 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
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    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
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 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
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 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
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 36 37  1  0  0  0  0
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 30 38  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
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 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (558)
559

>  <Formula> (558)
C48H82O18

>  <MolWeight> (558)
947.15388

>  <Cat> (558)
S3811

>  <Name> (558)
Ginsenoside Re

>  <Synonyms> (558)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
52286-59-6

>  <URL> (558)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/04272014552D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  7  2  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> (559)
560

>  <Formula> (559)
C6H6O3

>  <MolWeight> (559)
126.11004

>  <Cat> (559)
S3885

>  <Name> (559)
Pyrogallol

>  <Synonyms> (559)
1,2,3-trihydroxybenzene

>  <Target> (559)
ROS

>  <Form> (559)
free base

>  <CAS> (559)
87-66-1

>  <URL> (559)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3890 Leonurine.cdx
csChFnd80/04272014552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4243    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7098    4.2179    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
 13  1  1  0  0  0  0
  2  8  2  0  0  0  0
  6  2  1  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
 15  3  1  0  0  0  0
  8  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 11  1  0  0  0  0
  9  5  2  0  0  0  0
 12  5  1  0  0  0  0
 10  6  2  0  0  0  0
 16  6  1  0  0  0  0
 11 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 18 16  1  0  0  0  0
 17 21  1  0  0  0  0
 22 18  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (560)
561

>  <Formula> (560)
C14H21N3O5

>  <MolWeight> (560)
311.33364

>  <Cat> (560)
S3890

>  <Name> (560)
Leonurine

>  <Synonyms> (560)
N/A

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <CAS> (560)
24697-74-3

>  <URL> (560)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/04272014552D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    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  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
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (561)
562

>  <Formula> (561)
C15H22O2

>  <MolWeight> (561)
234.33398

>  <Cat> (561)
S3874

>  <Name> (561)
Curcumenol

>  <Synonyms> (561)
N/A

>  <Target> (561)
NF-¦ÊB

>  <Form> (561)
free base

>  <CAS> (561)
19431-84-6

>  <URL> (561)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/04272014552D

 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
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    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
M  END
>  <Mol_ID> (562)
563

>  <Formula> (562)
C10H8O4

>  <MolWeight> (562)
192.16812

>  <Cat> (562)
S3881

>  <Name> (562)
Scopoletin

>  <Synonyms> (562)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (562)
Immunology & Inflammation related

>  <Form> (562)
free base

>  <CAS> (562)
92-61-5

>  <URL> (562)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/04272014552D

 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
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    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
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (563)
564

>  <Formula> (563)
C20H19NO5

>  <MolWeight> (563)
353.36856

>  <Cat> (563)
S3883

>  <Name> (563)
Protopine

>  <Synonyms> (563)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (563)
Calcium channel/Histamine Receptor

>  <Form> (563)
free base

>  <CAS> (563)
130-86-9

>  <URL> (563)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/04272014552D

 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> (564)
565

>  <Formula> (564)
C20H20NO4+

>  <MolWeight> (564)
338.3771

>  <Cat> (564)
S3884

>  <Name> (564)
Jatrorrhizine

>  <Synonyms> (564)
neprotin, Yatrorizine

>  <Target> (564)
AChE

>  <Form> (564)
free base

>  <CAS> (564)
3621-38-3

>  <URL> (564)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/04272014552D

 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> (565)
566

>  <Formula> (565)
C16H18ClNO4

>  <MolWeight> (565)
323.77142

>  <Cat> (565)
S3800

>  <Name> (565)
Lycorine hydrochloride

>  <Synonyms> (565)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (565)
HCV proteases

>  <Form> (565)
hydrochloride

>  <CAS> (565)
2188-68-3

>  <URL> (565)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/04272014552D

 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
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    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
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    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  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
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  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
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 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
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 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> (566)
567

>  <Formula> (566)
C24H26O6

>  <MolWeight> (566)
410.45964

>  <Cat> (566)
S3804

>  <Name> (566)
Alpha-Mangostin

>  <Synonyms> (566)
N/A

>  <Target> (566)
Others

>  <Form> (566)
free base

>  <CAS> (566)
1551491

>  <URL> (566)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/04272014552D

 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
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    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
  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
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  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
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (567)
568

>  <Formula> (567)
C19H18O11

>  <MolWeight> (567)
422.33962

>  <Cat> (567)
S3808

>  <Name> (567)
Mangiferin

>  <Synonyms> (567)
Alpizarin, Chinomin, Hedysarid

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <CAS> (567)
4773-96-0

>  <URL> (567)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04272014552D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   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
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    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8692   13.5407    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
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
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  8 15  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 18  1  0  0  0  0
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 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
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 21 57  1  6  0  0  0
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 30 25  1  1  0  0  0
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 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
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 31 38  1  0  0  0  0
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 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> (568)
569

>  <Formula> (568)
C41H68O14

>  <MolWeight> (568)
784.97022

>  <Cat> (568)
S3901

>  <Name> (568)
Astragaloside IV

>  <Synonyms> (568)
AST-IV, AS-IV

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
84687-43-4

>  <URL> (568)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/04272014552D

 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> (569)
570

>  <Formula> (569)
C8H8O5

>  <MolWeight> (569)
184.14612

>  <Cat> (569)
S3790

>  <Name> (569)
Methyl gallate

>  <Synonyms> (569)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (569)
Immunology & Inflammation related

>  <Form> (569)
free base

>  <CAS> (569)
99-24-1

>  <URL> (569)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/04272014552D

 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> (570)
571

>  <Formula> (570)
C7H6O4

>  <MolWeight> (570)
154.12014

>  <Cat> (570)
S3799

>  <Name> (570)
Gentisic acid

>  <Synonyms> (570)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (570)
Immunology & Inflammation related

>  <Form> (570)
free base

>  <CAS> (570)
490-79-9

>  <URL> (570)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3765 Picroside II.cdx
csChFnd80/04272014552D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    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
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    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  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
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (571)
572

>  <Formula> (571)
C23H28O13

>  <MolWeight> (571)
512.46062

>  <Cat> (571)
S3765

>  <Name> (571)
Picroside II

>  <Synonyms> (571)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (571)
Immunology & Inflammation related

>  <Form> (571)
free base

>  <CAS> (571)
39012-20-9

>  <URL> (571)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3926 Forsythin.cdx
csChFnd80/04272014552D

 40 44  0  0  0  0  0  0  0  0999 V2000
    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
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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> (572)
573

>  <Formula> (572)
C27H34O11

>  <MolWeight> (572)
534.55226

>  <Cat> (572)
S3926

>  <Name> (572)
Forsythin

>  <Synonyms> (572)
Phillyrin

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <CAS> (572)
487-41-2

>  <URL> (572)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/04272014552D

 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> (573)
574

>  <Formula> (573)
C20H22O9

>  <MolWeight> (573)
406.38328

>  <Cat> (573)
S3906

>  <Name> (573)
Astragalus polyphenols

>  <Synonyms> (573)
N/A

>  <Target> (573)
Immunology & Inflammation related

>  <Form> (573)
free base

>  <CAS> (573)
82373-94-2

>  <URL> (573)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/04272014552D

 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
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M  END
>  <Mol_ID> (574)
575

>  <Formula> (574)
C15H22O10

>  <MolWeight> (574)
362.32918

>  <Cat> (574)
S3909

>  <Name> (574)
Catalpol

>  <Synonyms> (574)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
2415-24-9

>  <URL> (574)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (575)
576

>  <Formula> (575)
C54H92O23

>  <MolWeight> (575)
1109.29448

>  <Cat> (575)
S3924

>  <Name> (575)
Ginsenoside Rb1

>  <Synonyms> (575)
Gypenoside ¢ó

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
41753-43-9

>  <URL> (575)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/04272014552D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (576)
577

>  <Formula> (576)
C10H12O5

>  <MolWeight> (576)
212.19928

>  <Cat> (576)
S3862

>  <Name> (576)
Gallic acid trimethyl ether

>  <Synonyms> (576)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (576)
Others

>  <Form> (576)
free base

>  <CAS> (576)
118-41-2

>  <URL> (576)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3868 Harmine.cdx
csChFnd80/04272014552D

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    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> (577)
578

>  <Formula> (577)
C13H12N2O

>  <MolWeight> (577)
212.24718

>  <Cat> (577)
S3868

>  <Name> (577)
Harmine

>  <Synonyms> (577)
telepathine

>  <Target> (577)
PPAR¦Ã,MAO-A

>  <Form> (577)
free base

>  <CAS> (577)
442-51-3

>  <URL> (577)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/04272014552D

 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> (578)
579

>  <Formula> (578)
C8H8O4

>  <MolWeight> (578)
168.14672

>  <Cat> (578)
S3869

>  <Name> (578)
Methyl protocatechuate

>  <Synonyms> (578)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <CAS> (578)
2150-43-8

>  <URL> (578)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/04272014552D

 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> (579)
580

>  <Formula> (579)
C7H14O6

>  <MolWeight> (579)
194.18246

>  <Cat> (579)
S3870

>  <Name> (579)
D-Pinitol

>  <Synonyms> (579)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (579)
Others

>  <Form> (579)
free base

>  <CAS> (579)
10284-63-6

>  <URL> (579)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/04272014552D

 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> (580)
581

>  <Formula> (580)
C6H12O6

>  <MolWeight> (580)
180.15588

>  <Cat> (580)
S3849

>  <Name> (580)
D-Galactose

>  <Synonyms> (580)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (580)
Others

>  <Form> (580)
free base

>  <CAS> (580)
59-23-4

>  <URL> (580)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/04272014552D

  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> (581)
582

>  <Formula> (581)
C7H8O2

>  <MolWeight> (581)
124.13722

>  <Cat> (581)
S3857

>  <Name> (581)
4-Hydroxybenzyl alcohol

>  <Synonyms> (581)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (581)
Others

>  <Form> (581)
free base

>  <CAS> (581)
623-05-2

>  <URL> (581)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/04272014552D

 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> (582)
583

>  <Formula> (582)
C8H10O3

>  <MolWeight> (582)
154.1632

>  <Cat> (582)
S3859

>  <Name> (582)
Vanillyl Alcohol

>  <Synonyms> (582)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (582)
Others

>  <Form> (582)
free base

>  <CAS> (582)
498-00-0

>  <URL> (582)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/04272014552D

 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> (583)
584

>  <Formula> (583)
C30H50O5

>  <MolWeight> (583)
490.715

>  <Cat> (583)
S3894

>  <Name> (583)
Cycloastragenol

>  <Synonyms> (583)
Cyclogalegigenin, Astramembrangenin

>  <Target> (583)
telomerase

>  <Form> (583)
free base

>  <CAS> (583)
84605-18-5

>  <URL> (583)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/04272014552D

 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> (584)
585

>  <Formula> (584)
C20H16N2O5

>  <MolWeight> (584)
364.35144

>  <Cat> (584)
S3898

>  <Name> (584)
Hydroxy Camptothecine

>  <Synonyms> (584)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (584)
DNA topoisomerase I

>  <Form> (584)
free base

>  <CAS> (584)
64439-81-2

>  <URL> (584)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3903 Lycorine.cdx
csChFnd80/04272014552D

 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> (585)
586

>  <Formula> (585)
C16H17NO4

>  <MolWeight> (585)
287.31048

>  <Cat> (585)
S3903

>  <Name> (585)
Lycorine

>  <Synonyms> (585)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (585)
acetylcholinesterase 

>  <Form> (585)
free base

>  <CAS> (585)
476-28-8

>  <URL> (585)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/04272014552D

 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
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   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> (586)
587

>  <Formula> (586)
C20H30O3

>  <MolWeight> (586)
318.4504

>  <Cat> (586)
S3905

>  <Name> (586)
Iso-Steviol

>  <Synonyms> (586)
N/A

>  <Target> (586)
Others

>  <Form> (586)
free base

>  <CAS> (586)
27975-19-5

>  <URL> (586)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/04272014552D

 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> (587)
588

>  <Formula> (587)
C10H12O2

>  <MolWeight> (587)
164.20108

>  <Cat> (587)
S4761

>  <Name> (587)
Thymoquinone

>  <Synonyms> (587)
N/A

>  <Target> (587)
Others

>  <Form> (587)
free base

>  <CAS> (587)
490-91-5

>  <URL> (587)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/04272014552D

 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
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   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
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    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
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  1  2  2  0  0  0  0
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  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> (588)
589

>  <Formula> (588)
C22H22O11

>  <MolWeight> (588)
462.40348

>  <Cat> (588)
S3818

>  <Name> (588)
Tectoridin

>  <Synonyms> (588)
Shekanin

>  <Target> (588)
Others

>  <Form> (588)
free base

>  <CAS> (588)
611-40-5

>  <URL> (588)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4800 Daminozide.cdx
csChFnd80/04272014552D

 11 10  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 N   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
    7.2746    2.1000    0.0000 N   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
    8.4870    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
    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  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  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
M  END
>  <Mol_ID> (589)
590

>  <Formula> (589)
C6H12N2O3

>  <MolWeight> (589)
160.17108

>  <Cat> (589)
S4800

>  <Name> (589)
Daminozide

>  <Synonyms> (589)
Aminozide, Succinic Acid

>  <Target> (589)
PHF8,KDM2A 

>  <Form> (589)
free base

>  <CAS> (589)
1596-84-5

>  <URL> (589)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/04272014552D

 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> (590)
591

>  <Formula> (590)
C11H11NO2

>  <MolWeight> (590)
189.21054

>  <Cat> (590)
S4809

>  <Name> (590)
3-Indolepropionic acid

>  <Synonyms> (590)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
830-96-6

>  <URL> (590)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/04272014552D

 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> (591)
592

>  <Formula> (591)
C15H14O4

>  <MolWeight> (591)
258.26926

>  <Cat> (591)
S4779

>  <Name> (591)
Menadiol Diacetate

>  <Synonyms> (591)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <CAS> (591)
573-20-6

>  <URL> (591)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/04272014552D

 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> (592)
593

>  <Formula> (592)
C16H12O3

>  <MolWeight> (592)
252.26468

>  <Cat> (592)
S4782

>  <Name> (592)
5-methoxyflavone

>  <Synonyms> (592)
N/A

>  <Target> (592)
DNA polymerase ¦Â

>  <Form> (592)
free base

>  <CAS> (592)
42079-78-7

>  <URL> (592)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/04272014552D

 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> (593)
594

>  <Formula> (593)
C8H7NS

>  <MolWeight> (593)
149.21288

>  <Cat> (593)
S4783

>  <Name> (593)
Benzyl isothiocyanate

>  <Synonyms> (593)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <CAS> (593)
622-78-6

>  <URL> (593)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/04272014552D

 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> (594)
595

>  <Formula> (594)
C10H12O2

>  <MolWeight> (594)
164.20108

>  <Cat> (594)
S4771

>  <Name> (594)
¦Â-thujaplicin

>  <Synonyms> (594)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
499-44-5

>  <URL> (594)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/04272014552D

 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> (595)
596

>  <Formula> (595)
C15H12O2

>  <MolWeight> (595)
224.25458

>  <Cat> (595)
S4763

>  <Name> (595)
4-Hydroxychalcone

>  <Synonyms> (595)
P-Cinnamoylphenol

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
20426-12-4

>  <URL> (595)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/04272014552D

 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> (596)
597

>  <Formula> (596)
C9H10O4

>  <MolWeight> (596)
182.1733

>  <Cat> (596)
S4765

>  <Name> (596)
Syringaldehyde

>  <Synonyms> (596)
Syringic aldehyde

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
134-96-3

>  <URL> (596)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S3967 Flavone.cdx
csChFnd80/04272014552D

 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> (597)
598

>  <Formula> (597)
C15H10O2

>  <MolWeight> (597)
222.2387

>  <Cat> (597)
S3967

>  <Name> (597)
Flavone

>  <Synonyms> (597)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
525-82-6

>  <URL> (597)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/04272014552D

 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> (598)
599

>  <Formula> (598)
C7H6O4

>  <MolWeight> (598)
154.12014

>  <Cat> (598)
S3975

>  <Name> (598)
Protocatechuic acid

>  <Synonyms> (598)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
99-50-3

>  <URL> (598)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/04272014552D

 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> (599)
600

>  <Formula> (599)
C8H11NO3

>  <MolWeight> (599)
169.17784

>  <Cat> (599)
S3980

>  <Name> (599)
Pyridoxine

>  <Synonyms> (599)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
65-23-6

>  <URL> (599)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/04272014552D

 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> (600)
601

>  <Formula> (600)
C10H12O4

>  <MolWeight> (600)
196.19988

>  <Cat> (600)
S3993

>  <Name> (600)
Ethyl Vanillate

>  <Synonyms> (600)
Bourbonal, Ethylprotal

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <CAS> (600)
617-05-0

>  <URL> (600)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/04272014552D

 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> (601)
602

>  <Formula> (601)
C8H14O2S2

>  <MolWeight> (601)
206.32556

>  <Cat> (601)
S3996

>  <Name> (601)
Thioctic acid

>  <Synonyms> (601)
DL-¦Á-Lipoic Acid

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
1077-28-7

>  <URL> (601)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/04272014552D

 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> (602)
603

>  <Formula> (602)
C8H14O2S2

>  <MolWeight> (602)
206.32556

>  <Cat> (602)
S3998

>  <Name> (602)
(+)-¦Á-Lipoic acid

>  <Synonyms> (602)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
1200-22-2

>  <URL> (602)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/04272014552D

 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
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 25 24  1  0  0  0  0
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 31 33  1  0  0  0  0
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  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 50 51  1  0  0  0  0
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M  END
>  <Mol_ID> (603)
604

>  <Formula> (603)
C35H46ClN5O9S

>  <MolWeight> (603)
748.28584

>  <Cat> (603)
S4935

>  <Name> (603)
Asunaprevir

>  <Synonyms> (603)
BMS-650032

>  <Target> (603)
hepatitis C virus enzyme serine protease NS

>  <Form> (603)
free base

>  <CAS> (603)
630420-16-5

>  <URL> (603)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/04272014552D

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 30 35  1  0  0  0  0
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 27 37  1  0  0  0  0
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 25 29  1  0  0  0  0
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 50 51  1  0  0  0  0
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 21 47  1  0  0  0  0
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  8 54  1  6  0  0  0
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M  END
>  <Mol_ID> (604)
605

>  <Formula> (604)
C38H47N5O7S2

>  <MolWeight> (604)
749.93908

>  <Cat> (604)
S5015

>  <Name> (604)
TMC-435, TMC-435350

>  <Synonyms> (604)
TMC-435, TMC-435350

>  <Target> (604)
HCV NS3/4A protease

>  <Form> (604)
free base

>  <CAS> (604)
923604-59-5

>  <URL> (604)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/04272014552D

 38 43  0  0  0  0  0  0  0  0999 V2000
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   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
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    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
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 15 19  1  0  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (605)
606

>  <Formula> (605)
C30H50O5

>  <MolWeight> (605)
490.715

>  <Cat> (605)
S4981

>  <Name> (605)
Cyclogalegenol

>  <Synonyms> (605)
Astramembrangenin, Cyclosieversigenin

>  <Target> (605)
Telomerase

>  <CAS> (605)
78574-94-4

>  <URL> (605)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/04272014552D

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    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
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    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
    4.8571   11.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500    9.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5833   11.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   12.6355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2258   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9500    8.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (606)
607

>  <Formula> (606)
C48H78O20

>  <MolWeight> (606)
975.12092

>  <Cat> (606)
S3843

>  <Name> (606)
Madecassoside

>  <Synonyms> (606)
Asiaticoside A

>  <Target> (606)
Others

>  <Form> (606)
free base
free base
free bas

>  <CAS> (606)
34540-22-2

>  <URL> (606)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/04272014552D

 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> (607)
608

>  <Formula> (607)
C10H14O2

>  <MolWeight> (607)
166.21696

>  <Cat> (607)
S4990

>  <Name> (607)
TBHQ

>  <Synonyms> (607)
Tert-butylhydroquinone

>  <Target> (607)
Nrf2

>  <Form> (607)
free base

>  <CAS> (607)
1948-33-0

>  <URL> (607)
http://selleckchem.com/products/tbhq.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/04272014552D

 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> (608)
609

>  <Formula> (608)
C21H27Cl3N2O3

>  <MolWeight> (608)
461.80968

>  <Cat> (608)
S4849

>  <Name> (608)
Levocetirizine Dihydrochloride

>  <Synonyms> (608)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (608)
Histamine Receptor

>  <Form> (608)
dihydrochloride 

>  <CAS> (608)
130018-87-0

>  <URL> (608)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/04272014552D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (609)
610

>  <Formula> (609)
C8H8O3

>  <MolWeight> (609)
152.14732

>  <Cat> (609)
S4863

>  <Name> (609)
4-Hydroxyphenylacetic acid

>  <Synonyms> (609)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (609)
Others

>  <Form> (609)
free base

>  <CAS> (609)
156-38-7

>  <URL> (609)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4940 Maltol.cdx
csChFnd80/04272014552D

  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> (610)
611

>  <Formula> (610)
C6H6O3

>  <MolWeight> (610)
126.11004

>  <Cat> (610)
S4940

>  <Name> (610)
Maltol

>  <Synonyms> (610)
Larixinic acid, Palatone, Veltol

>  <Target> (610)
Others

>  <CAS> (610)
118-71-8

>  <URL> (610)
http://selleckchem.com/products/maltol.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/04272014552D

 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
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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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   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
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  8  2  1  0  0  0  0
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  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
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 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
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 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
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  8 17  1  1  0  0  0
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  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
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 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
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 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> (611)
612

>  <Formula> (611)
C32H40O8

>  <MolWeight> (611)
552.6552

>  <Cat> (611)
S3832

>  <Name> (611)
Euphorbiasteroid

>  <Synonyms> (611)
Euphorbia factor L1

>  <Target> (611)
Others

>  <Form> (611)
free base

>  <CAS> (611)
28649-59-4

>  <URL> (611)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/04272014552D

 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
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    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
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    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
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    0.0000    4.2068    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
  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
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 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
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 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
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 20 23  1  1  0  0  0
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M  END
>  <Mol_ID> (612)
613

>  <Formula> (612)
C12H22O12

>  <MolWeight> (612)
358.29588

>  <Cat> (612)
S4964

>  <Name> (612)
Lactobionic acid

>  <Synonyms> (612)
Galactosylgluconic acid

>  <Target> (612)
Others

>  <CAS> (612)
96-82-2

>  <URL> (612)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/04272014552D

 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
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    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
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  1  3  1  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (613)
614

>  <Formula> (613)
C10H8O4

>  <MolWeight> (613)
192.16812

>  <Cat> (613)
S4966

>  <Name> (613)
4-Methylesculetin

>  <Synonyms> (613)
N/A

>  <Target> (613)
Immunology & Inflammation related

>  <Form> (613)
free base

>  <CAS> (613)
529-84-0

>  <URL> (613)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/04272014552D

 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
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   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
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    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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   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    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
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    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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 20 14  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
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 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 34  1  0  0  0  0
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 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> (614)
615

>  <Formula> (614)
C34H38N3O7P

>  <MolWeight> (614)
631.655181

>  <Cat> (614)
S4977

>  <Name> (614)
Efonidipine

>  <Synonyms> (614)
NZ-105

>  <Target> (614)
Calcium Channel

>  <Form> (614)
free base

>  <CAS> (614)
111011-63-3

>  <URL> (614)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/04272014552D

 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
    1.2095    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2139    2.0990    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  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> (615)
616

>  <Formula> (615)
C13H6Cl5NO3

>  <MolWeight> (615)
401.45664

>  <Cat> (615)
S5017

>  <Name> (615)
Oxyclozanide

>  <Synonyms> (615)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (615)
Anti-infection

>  <Form> (615)
free base

>  <CAS> (615)
2277-92-1

>  <URL> (615)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/04272014552D

 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> (616)
617

>  <Formula> (616)
C19H18N6O6

>  <MolWeight> (616)
426.38282

>  <Cat> (616)
S4866

>  <Name> (616)
Nicarbazin

>  <Synonyms> (616)
N/A

>  <Target> (616)
Anti-infection

>  <Form> (616)
salt

>  <CAS> (616)
330-95-0

>  <URL> (616)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/04272014552D

 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> (617)
618

>  <Formula> (617)
C15H12O2

>  <MolWeight> (617)
224.25458

>  <Cat> (617)
S4937

>  <Name> (617)
4'-Hydroxychalcone

>  <Synonyms> (617)
P-Cinnamoylphenol

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <CAS> (617)
2657-25-2

>  <URL> (617)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/04272014552D

 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> (618)
619

>  <Formula> (618)
C8H15NaO2

>  <MolWeight> (618)
166.19327

>  <Cat> (618)
S1168

>  <Name> (618)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (618)
N/A 

>  <Target> (618)
GABA Receptor, HDAC

>  <CAS> (618)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (618)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/04272014552D

 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
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    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
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    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
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 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
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 52 59  1  6  0  0  0
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 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (619)
620

>  <Formula> (619)
C47H80O18

>  <MolWeight> (619)
933.1273

>  <Cat> (619)
S3785

>  <Name> (619)
Notoginsenoside R1

>  <Synonyms> (619)
Sanchinoside R1

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
80418-24-2

>  <URL> (619)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/04272014552D

 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
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (620)
621

>  <Formula> (620)
C7H6O3

>  <MolWeight> (620)
138.12074

>  <Cat> (620)
S3952

>  <Name> (620)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (620)
protocatechuic aldehyde

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
139-85-5

>  <URL> (620)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/04272014552D

 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
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    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.7991    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
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (621)
622

>  <Formula> (621)
C9H10O4

>  <MolWeight> (621)
182.1733

>  <Cat> (621)
S3969

>  <Name> (621)
Veratric acid

>  <Synonyms> (621)
3,4-Dimethoxybenzoic acid

>  <Target> (621)
Immunology & Inflammation related

>  <Form> (621)
free base

>  <CAS> (621)
34152

>  <URL> (621)
http://selleckchem.com/products/veratric-acid.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/04272014552D

 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
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    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
  8  9  2  0  0  0  0
  9  2  1  0  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
 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 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
 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
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (622)
623

>  <Formula> (622)
C19H19ClN6O4S3

>  <MolWeight> (622)
527.03996

>  <Cat> (622)
S1154

>  <Name> (622)
SNS-314 Mesylate

>  <Synonyms> (622)
N/A

>  <Target> (622)
Aurora Kinase

>  <Form> (622)
Mesylate

>  <CAS> (622)
1146618-41-8

>  <URL> (622)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/04272014552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    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
    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 N   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    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 N   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
    2.4249    0.0000    0.0000 C   0  0  0  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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    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  3  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
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (623)
624

>  <Formula> (623)
C18H21N5O2

>  <MolWeight> (623)
339.39164

>  <Cat> (623)
S2868

>  <Name> (623)
Alogliptin£¨SYR-322£©

>  <Synonyms> (623)
N/A

>  <Target> (623)
DPP-4

>  <Form> (623)
Free Base

>  <CAS> (623)
850649-61-5

>  <URL> (623)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04272014552D

 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  2  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    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
    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
    8.4871    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
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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  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
  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> (624)
625

>  <Formula> (624)
C15H14O6

>  <MolWeight> (624)
290.26806

>  <Cat> (624)
S4722

>  <Name> (624)
(+)-Catechin

>  <Synonyms> (624)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (624)
Others

>  <Form> (624)
Free Base

>  <CAS> (624)
154-23-4

>  <URL> (624)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/04272014552D

 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
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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626

>  <Formula> (625)
C21H18O12

>  <MolWeight> (625)
462.36042

>  <Cat> (625)
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>  <Name> (625)
Scutellarin

>  <Synonyms> (625)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (625)
Others

>  <Form> (625)
free base

>  <CAS> (625)
27740-01-8

>  <URL> (625)
http://www.selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/04272014552D

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;
M  END
>  <Mol_ID> (626)
627

>  <Formula> (626)
C5H6ClNO5RRu

>  <MolWeight> (626)
296.62784

>  <Cat> (626)
S7448

>  <Name> (626)
CORM-3

>  <Synonyms> (626)
N/A

>  <Target> (626)
Immunology & Inflammation related

>  <Form> (626)
Complex

>  <CAS> (626)
475473-26-8

>  <URL> (626)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (627)
628

>  <Formula> (627)
C21H46NO4P

>  <MolWeight> (627)
407.568001

>  <Cat> (627)
S3056

>  <Name> (627)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (627)
N/A

>  <Target> (627)
Akt

>  <Form> (627)
Free Base

>  <CAS> (627)
58066-85-6

>  <URL> (627)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/04272014552D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (628)
629

>  <Formula> (628)
C18H21N5O2

>  <MolWeight> (628)
339.39164

>  <Cat> (628)
S5365

>  <Name> (628)
Alogliptin

>  <CAS> (628)
850649-61-5

$$$$
NU7026.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (629)
630

>  <Formula> (629)
C17H15NO3

>  <MolWeight> (629)
281.3059

>  <Cat> (629)
S2893

>  <Name> (629)
NU7026

>  <Synonyms> (629)
N/A

>  <Target> (629)
DNA-PK

>  <Form> (629)
Free Base

>  <CAS> (629)
154447-35-5

>  <URL> (629)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/04272014552D

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1372540-25-4

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1143532-39-1

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http://www.selleckchem.com/products/azd5363.html

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PARP

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Free Base

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1048371-03-4

>  <URL> (639)
http://www.selleckchem.com/products/upf-1069.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/04272014552D

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641

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C26H21N3O3

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IWR-1-endo

>  <Synonyms> (640)
IWR-1

>  <Target> (640)
Wnt/beta-catenin

>  <Form> (640)
Free Base

>  <CAS> (640)
1127442-82-3

>  <URL> (640)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/04272014552D

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642

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C25H32N4O7S

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Oprozomib (ONX 0912)

>  <Synonyms> (641)
N/A

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Proteasome

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Free Base

>  <CAS> (641)
935888-69-0

>  <URL> (641)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/04272014552D

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643

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C23H25ClN4O2S

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(+)-JQ1

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N/A

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BET

>  <Form> (642)
Free Base

>  <CAS> (642)
1268524-70-4

>  <URL> (642)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (643)
644

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C24H28ClN5O2

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>  <Cat> (643)
S7070

>  <Name> (643)
GSK J4 HCl

>  <Synonyms> (643)
N/A

>  <Target> (643)
Histone Demethylase

>  <Form> (643)
Hydrochloride

>  <CAS> (643)
1373423-53-0(free base)

>  <URL> (643)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/04272014552D

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645

>  <Formula> (644)
C8H5NO4S

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211.1946

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S7024

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Stattic

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N/A

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STAT

>  <Form> (644)
Free Base

>  <CAS> (644)
19983-44-9

>  <URL> (644)
http://www.selleckchem.com/products/stattic.html

$$$$
Butein.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (645)
646

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C15H12O5

>  <MolWeight> (645)
272.25278

>  <Cat> (645)
S8036

>  <Name> (645)
Butein

>  <Synonyms> (645)
N/A

>  <Target> (645)
EGFR

>  <Form> (645)
Free Base

>  <CAS> (645)
487-52-5

>  <URL> (645)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (646)
647

>  <Formula> (646)
C9H12N2O5

>  <MolWeight> (646)
228.20198

>  <Cat> (646)
S7113

>  <Name> (646)
Zebularine

>  <Synonyms> (646)
N/A

>  <Target> (646)
DNA Methyltransferase

>  <Form> (646)
Free Base

>  <CAS> (646)
654065

>  <URL> (646)
https://www.selleckchem.com/products/zebularine.html

$$$$
GDC-0349.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (647)
648

>  <Formula> (647)
C24H32N6O3

>  <MolWeight> (647)
452.54928

>  <Cat> (647)
S8040

>  <Name> (647)
GDC-0349

>  <Synonyms> (647)
RG7603

>  <Target> (647)
mTOR

>  <Form> (647)
Free Base

>  <CAS> (647)
1207360-89-1

>  <URL> (647)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
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M  END
>  <Mol_ID> (648)
649

>  <Formula> (648)
C22H22FN3O3

>  <MolWeight> (648)
395.4267832

>  <Cat> (648)
S7029

>  <Name> (648)
AZD2461

>  <Synonyms> (648)
N/A

>  <Target> (648)
PARP

>  <Form> (648)
Free Base

>  <CAS> (648)
1174043-16-3

>  <URL> (648)
https://www.selleckchem.com/products/azd2461.html

$$$$
untitled.cdx
csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (649)
650

>  <Formula> (649)
C21H16N6O2S2

>  <MolWeight> (649)
448.52074

>  <Cat> (649)
S1118

>  <Name> (649)
XL147 analogue

>  <Synonyms> (649)
SAR245408

>  <Target> (649)
PI3K 

>  <Form> (649)
Free Base

>  <CAS> (649)
956958-53-5

>  <URL> (649)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/04272014552D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (650)
651

>  <Formula> (650)
C22H24ClN3O4

>  <MolWeight> (650)
429.89666

>  <Cat> (650)
S1023

>  <Name> (650)
Erlotinib(OSI-744)

>  <Synonyms> (650)
(CP358774, NSC 718781) HCl

>  <Target> (650)
EGFR

>  <Form> (650)
Hydrochloride

>  <CAS> (650)
183319-69-9

>  <URL> (650)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/04272014552D

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  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> (651)
652

>  <Formula> (651)
C9H12ClF2N3O4

>  <MolWeight> (651)
299.6590864

>  <Cat> (651)
S1149

>  <Name> (651)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (651)
Gemzar

>  <Target> (651)
DNA/RNA Synthesis

>  <Form> (651)
Hydrochloride

>  <CAS> (651)
122111-03-9

>  <URL> (651)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/04272014552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (652)
653

>  <Formula> (652)
C16H15BrClN5O4S

>  <MolWeight> (652)
488.7434

>  <Cat> (652)
S1205

>  <Name> (652)
PIK-75 

>  <Synonyms> (652)
N/A

>  <Target> (652)
PI3K, DNA-PK

>  <Form> (652)
Hydrochloride

>  <CAS> (652)
372196-77-5

>  <URL> (652)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Carboplatin.cdx
csChFnd80/04272014552D

 13 10  0  0  0  0  0  0  0  0999 V2000
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    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   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
  5  7  2  0  0  0  0
  3  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  4  1  0  0  0  0
M  END
>  <Mol_ID> (653)
654

>  <Formula> (653)
C6H12N2O4Pt

>  <MolWeight> (653)
371.24848

>  <Cat> (653)
S1215

>  <Name> (653)
Carboplatin

>  <Synonyms> (653)
Paraplatin

>  <Target> (653)
DNA/RNA Synthesis

>  <Form> (653)
Free Base

>  <CAS> (653)
41575-94-4

>  <URL> (653)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/04272014552D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   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
  4  6  2  0  0  0  0
  3  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
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (654)
655

>  <Formula> (654)
C8H14N2O4Pt

>  <MolWeight> (654)
397.28576

>  <Cat> (654)
S1224

>  <Name> (654)
Oxaliplatin (Eloxatin)

>  <Synonyms> (654)
Eloxatin

>  <Target> (654)
DNA/RNA Synthesis 

>  <Form> (654)
Free Base

>  <CAS> (654)
61825-94-3

>  <URL> (654)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/04272014552D

 31 31  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    1.4000    0.0000 N   0  3  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    1.4000    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    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    2.8000    0.0000 P   0  0  3  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
    8.4871    2.8000    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    2.8000    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    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    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
    6.0622    1.4000    0.0000 O   0  5  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
   20.6114    2.8000    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
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    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
 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  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (655)
656

>  <Formula> (655)
C25H52NO4P

>  <MolWeight> (655)
461.658441

>  <Cat> (655)
S1037

>  <Name> (655)
Perifosine (KRX-0401)

>  <Synonyms> (655)
NSC639966

>  <Target> (655)
Akt

>  <Form> (655)
Free Base

>  <CAS> (655)
157716-52-4

>  <URL> (655)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/04272014552D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (656)
657

>  <Formula> (656)
C20H16N2O4

>  <MolWeight> (656)
348.35204

>  <Cat> (656)
S1288

>  <Name> (656)
Camptothecin

>  <Synonyms> (656)
N/A

>  <Target> (656)
Topoisomerase

>  <Form> (656)
Free Base

>  <CAS> (656)
2114454

>  <URL> (656)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Ellagic acid.cdx
csChFnd80/04272014552D

 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> (657)
658

>  <Formula> (657)
C14H6O8

>  <MolWeight> (657)
302.19264

>  <Cat> (657)
S1327

>  <Name> (657)
Ellagic acid

>  <Synonyms> (657)
N/A

>  <Target> (657)
Topoisomerases

>  <Form> (657)
Free Base

>  <CAS> (657)
476-66-4

>  <URL> (657)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/04272014552D

 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> (658)
659

>  <Formula> (658)
C18H11N3O2S

>  <MolWeight> (658)
333.36384

>  <Cat> (658)
S1360

>  <Name> (658)
GSK1059615

>  <Synonyms> (658)
N/A

>  <Target> (658)
PI3K, mTOR

>  <Form> (658)
Free Base

>  <CAS> (658)
958852-01-2

>  <URL> (658)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/04272014552D

 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> (659)
660

>  <Formula> (659)
C10H17ClN2O4S3

>  <MolWeight> (659)
360.90098

>  <Cat> (659)
S1375

>  <Name> (659)
Dorzolamide HCL

>  <Synonyms> (659)
Trusopt, Cosopt

>  <Target> (659)
Carbonic Anhydrase

>  <Form> (659)
Hydrochloride

>  <CAS> (659)
130693-82-2

>  <URL> (659)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/04272014552D

 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> (660)
661

>  <Formula> (660)
C9H13N3O6

>  <MolWeight> (660)
259.21602

>  <Cat> (660)
S1384

>  <Name> (660)
Mizoribine (Bredinin)

>  <Synonyms> (660)
HE 69

>  <Target> (660)
DNA/RNA Synthesis

>  <Form> (660)
Free Base

>  <CAS> (660)
50924-49-7

>  <URL> (660)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/04272014552D

 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
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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
  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> (661)
662

>  <Formula> (661)
C17H19FN4O4

>  <MolWeight> (661)
362.3555632

>  <Cat> (661)
S1464

>  <Name> (661)
Marbofloxacin

>  <Synonyms> (661)
Marbocyl, Zeniquin

>  <Target> (661)
Topoisomerase

>  <Form> (661)
Free Base

>  <CAS> (661)
115550-35-1

>  <URL> (661)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/04272014552D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    8.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   10.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   10.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9367   12.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    5.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   10.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6273   13.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4315    9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7838    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   10.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215    7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    6.5774    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
  2  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9  3  1  0  0  0  0
  8 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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 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 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  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
 24 26  1  0  0  0  0
 23 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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (662)
663

>  <Formula> (662)
C26H37FN6O6S2

>  <MolWeight> (662)
612.7369832

>  <Cat> (662)
S1494

>  <Name> (662)
LY2228820

>  <Synonyms> (662)
N/A

>  <Target> (662)
p38 MAPK

>  <Form> (662)
Dimesylate

>  <CAS> (662)
862507-23-1

>  <URL> (662)
http://www.selleckchem.com/products/LY2228820.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/04272014552D

 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
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    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
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    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
  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  2  0  0  0  0
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 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> (663)
664

>  <Formula> (663)
C16H18FN3O3

>  <MolWeight> (663)
319.3308232

>  <Cat> (663)
S1509

>  <Name> (663)
Norfloxacin (Norxacin)

>  <Synonyms> (663)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (663)
Others

>  <Form> (663)
Free Base

>  <CAS> (663)
70458-96-7

>  <URL> (663)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/04272014552D

 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
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (664)
665

>  <Formula> (664)
C8H14N3O6P

>  <MolWeight> (664)
279.187021

>  <Cat> (664)
S1516

>  <Name> (664)
Cidofovir (Vistide)

>  <Synonyms> (664)
Vistide

>  <Target> (664)
Others

>  <Form> (664)
Free Base

>  <CAS> (664)
113852-37-2

>  <URL> (664)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
CCT129202.cdx
csChFnd80/04272014552D

 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
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    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5611   10.7713    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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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  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 15  1  0  0  0  0
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 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
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 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> (665)
666

>  <Formula> (665)
C23H25ClN8OS

>  <MolWeight> (665)
497.0156

>  <Cat> (665)
S1519

>  <Name> (665)
CCT129202

>  <Synonyms> (665)
N/A

>  <Target> (665)
Aurora Kinase

>  <Form> (665)
Free Base

>  <CAS> (665)
942947-93-5

>  <URL> (665)
http://www.selleckchem.com/products/CCT129202.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/04272014552D

 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> (666)
667

>  <Formula> (666)
C9H13N3O5

>  <MolWeight> (666)
243.21662

>  <Cat> (666)
S1648

>  <Name> (666)
Cytarabine

>  <Synonyms> (666)
N/A 

>  <Target> (666)
Others

>  <Form> (666)
Free Base

>  <CAS> (666)
147-94-4

>  <URL> (666)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/04272014552D

  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> (667)
668

>  <Formula> (667)
C4H7NaO2

>  <MolWeight> (667)
110.08695

>  <Cat> (667)
S1999

>  <Name> (667)
Sodium butyrate

>  <Synonyms> (667)
Butyric acid sodium salt

>  <Target> (667)
HDAC

>  <Form> (667)
Sodium Salt

>  <CAS> (667)
156-54-7

>  <URL> (667)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Fudosteine.cdx
csChFnd80/04272014552D

 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
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    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> (668)
669

>  <Formula> (668)
C6H13NO3S

>  <MolWeight> (668)
179.23732

>  <Cat> (668)
S2129

>  <Name> (668)
Fudosteine

>  <Synonyms> (668)
N/A

>  <Target> (668)
Others

>  <Form> (668)
Free Base

>  <CAS> (668)
13189-98-5

>  <URL> (668)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/04272014552D

 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
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    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
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  7  8  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
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 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (669)
670

>  <Formula> (669)
C15H18N2O

>  <MolWeight> (669)
242.31622

>  <Cat> (669)
S2251

>  <Name> (669)
(-)-Huperzine A (HupA)

>  <Synonyms> (669)
N/A

>  <Target> (669)
AChR & GluR

>  <Form> (669)
Free Base

>  <CAS> (669)
102518-79-6

>  <URL> (669)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (670)
671

>  <Formula> (670)
C24H30ClNO3

>  <MolWeight> (670)
415.9529

>  <Cat> (670)
S2462

>  <Name> (670)
Donepezil HCl (Aricept)

>  <Synonyms> (670)
N/A 

>  <Target> (670)
AChR

>  <Form> (670)
Hydrochloride

>  <CAS> (670)
120011-70-3

>  <URL> (670)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
untitled.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (671)
672

>  <Formula> (671)
C19H12F4N4O2

>  <MolWeight> (671)
404.3177928

>  <Cat> (671)
S6005

>  <Name> (671)
VX-702

>  <Synonyms> (671)
N/A

>  <Target> (671)
p38 MAPK 

>  <Form> (671)
Free Base

>  <CAS> (671)
745833-23-2

>  <URL> (671)
http://www.selleckchem.com/products/VX-702.html

$$$$
PK-1587.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (672)
673

>  <Formula> (672)
C32H41N9O4

>  <MolWeight> (672)
615.72584

>  <Cat> (672)
S2628

>  <Name> (672)
PF-05212384 (PKI-587)

>  <Synonyms> (672)
N/A 

>  <Target> (672)
mTOR, PI3K

>  <Form> (672)
Free Base

>  <CAS> (672)
1197160-78-3

>  <URL> (672)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
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    4.2495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    7.2662    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
  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  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 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  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 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  6  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
M  END
>  <Mol_ID> (673)
674

>  <Formula> (673)
C26H24F4N6O

>  <MolWeight> (673)
512.5019728

>  <Cat> (673)
S2157

>  <Name> (673)
Taladegib (LY2940680)

>  <Synonyms> (673)
N/A

>  <Target> (673)
Hedgehog, Smoothened

>  <Form> (673)
Free Base

>  <CAS> (673)
1258861-20-9

>  <URL> (673)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/04272014552D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    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
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    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    6.9951    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    4.8951    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    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   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
    0.0000    4.1976    0.0000 C   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
    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
    7.2704    2.8000    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
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    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
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    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  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  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 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
 23 18  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 26  2  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 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (674)
675

>  <Formula> (674)
C25H19NO3S

>  <MolWeight> (674)
413.48826

>  <Cat> (674)
S2638

>  <Name> (674)
NU7441(KU-57788)

>  <Synonyms> (674)
N/A 

>  <Target> (674)
DNA-PK, PI3K

>  <Form> (674)
Free Base

>  <CAS> (674)
503468-95-9 

>  <URL> (674)
http://www.selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/04272014552D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  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
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (675)
676

>  <Formula> (675)
C10H12N10O4S

>  <MolWeight> (675)
368.33188

>  <Cat> (675)
S1982

>  <Name> (675)
Adenine sulfate

>  <Synonyms> (675)
N/A

>  <Target> (675)
DNA/RNA Synthesis

>  <Form> (675)
Sulfate

>  <CAS> (675)
321-30-2

>  <URL> (675)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/04272014552D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.1324    6.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    5.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8324    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2650    5.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5919    6.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729    6.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524    3.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8043    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0125    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.2208    5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    6.1941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.3125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    7.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4290    7.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8290    6.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6414    8.2941    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   16.8539    8.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9414    9.5065    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.3414    7.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7913    4.8418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    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> (676)
677

>  <Formula> (676)
C10H14N5Na2O13P3

>  <MolWeight> (676)
551.144683

>  <Cat> (676)
S1985

>  <Name> (676)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (676)
N/A 

>  <Target> (676)
Others

>  <Form> (676)
Disodium Salt

>  <CAS> (676)
987-65-5

>  <URL> (676)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/04272014552D

 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> (677)
678

>  <Formula> (677)
C12H20ClN3O

>  <MolWeight> (677)
257.7597

>  <Cat> (677)
S1995

>  <Name> (677)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (677)
N/A 

>  <Target> (677)
DNA/RNA

>  <Form> (677)
Hydrochloride

>  <CAS> (677)
366-70-1

>  <URL> (677)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Flubendazole.cdx
csChFnd80/04272014552D

 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
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Free Base

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31430-15-6

>  <URL> (678)
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Aurora Kinase

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Free Base

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1095382-05-0

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http://www.selleckchem.com/products/cct137690.html

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700874-71-1 

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HDAC

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Free Base

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287383-59-9

>  <URL> (686)
https://www.selleckchem.com/products/scriptaid.html

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Batimastat (BB-94).cdx
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Batimastat (BB-94)

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Batimastat

>  <Target> (687)
MMP

>  <Form> (687)
Free Base

>  <CAS> (687)
130370-60-4

>  <URL> (687)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/04272014552D

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689

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Ilomastat (GM6001, Galardin)

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N/A

>  <Target> (688)
MMP

>  <Form> (688)
Free Base

>  <CAS> (688)
142880-36-2

>  <URL> (688)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
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N/A

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Histone Methyltransferase

>  <Form> (689)
Free Base

>  <CAS> (689)
1338466-77-5

>  <URL> (689)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
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M  END
>  <Mol_ID> (690)
691

>  <Formula> (690)
C29H37N5O3

>  <MolWeight> (690)
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>  <Cat> (690)
S7122

>  <Name> (690)
XL888

>  <Synonyms> (690)
N/A

>  <Target> (690)
HSP (e.g. HSP90)

>  <Form> (690)
Free Base

>  <CAS> (690)
1149705-71-4

>  <URL> (690)
https://www.selleckchem.com/products/xl888.html

$$$$
CGK 733.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (691)
692

>  <Formula> (691)
C23H18Cl3FN4O3S

>  <MolWeight> (691)
555.8364232

>  <Cat> (691)
S7136

>  <Name> (691)
CGK 733

>  <Synonyms> (691)
N/A

>  <Target> (691)
ATM/ATR

>  <Form> (691)
Free Base

>  <CAS> (691)
905973-89-9

>  <URL> (691)
http://www.selleckchem.com/products/cgk-733.html

$$$$
TCID.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (692)
693

>  <Formula> (692)
C9H2Cl4O2

>  <MolWeight> (692)
283.92298

>  <Cat> (692)
S7140

>  <Name> (692)
TCID

>  <Synonyms> (692)
UCH-L3 Inhibitor

>  <Target> (692)
DUB

>  <Form> (692)
Free Base

>  <CAS> (692)
30675-13-9

>  <URL> (692)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (693)
694

>  <Formula> (693)
C18H21FN2O

>  <MolWeight> (693)
300.3705432

>  <Cat> (693)
S7134

>  <Name> (693)
IU1

>  <Synonyms> (693)
N/A

>  <Target> (693)
Proteasome

>  <Form> (693)
Free Base

>  <CAS> (693)
314245-33-5

>  <URL> (693)
http://www.selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (694)
695

>  <Formula> (694)
C23H27N5

>  <MolWeight> (694)
373.49398

>  <Cat> (694)
S7092

>  <Name> (694)
SANT-1

>  <Synonyms> (694)
N/A

>  <Target> (694)
Smoothened

>  <Form> (694)
Free Base

>  <CAS> (694)
304909-07-7

>  <URL> (694)
http://www.selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/04272014552D

 32 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (695)
696

>  <Formula> (695)
C18H32ClN3O8P2

>  <MolWeight> (695)
515.862502

>  <Cat> (695)
S4157

>  <Name> (695)
Chloroquine Phosphate

>  <Synonyms> (695)
N/A

>  <Target> (695)
Others

>  <Form> (695)
Diphosphate

>  <CAS> (695)
50-63-5

>  <URL> (695)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (696)
697

>  <Formula> (696)
C17H11Cl3N2O3

>  <MolWeight> (696)
397.63984

>  <Cat> (696)
S7135

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LDN-57444

>  <Synonyms> (696)
N/A

>  <Target> (696)
Proteasome

>  <Form> (696)
Free Base

>  <CAS> (696)
668467-91-2

>  <URL> (696)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (697)
698

>  <Formula> (697)
C16H14N4O2S

>  <MolWeight> (697)
326.37296

>  <Cat> (697)
S7195

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RKI-1447

>  <Synonyms> (697)
N/A

>  <Target> (697)
ROCK

>  <Form> (697)
Free Base

>  <CAS> (697)
1342278-01-6

>  <URL> (697)
http://www.selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (698)
699

>  <Formula> (698)
C24H25ClN6O

>  <MolWeight> (698)
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>  <Cat> (698)
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>  <Name> (698)
AZD3463

>  <Synonyms> (698)
N/A

>  <Target> (698)
ALK

>  <Form> (698)
Free Base

>  <CAS> (698)
1356962-20-3

>  <URL> (698)
http://www.selleckchem.com/products/azd3463.html

$$$$
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882257-11-6

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http://www.selleckchem.com/products/p5091-p005091.html

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csChFnd80/04272014552D

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N/A

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DUB

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Free Base

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1247819-59-5

>  <URL> (700)
http://www.selleckchem.com/products/p22077.html

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PR-619.cdx
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N/A

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DUB

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Free Base

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2645-32-1

>  <URL> (701)
http://www.selleckchem.com/products/pr-619.html

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Wnt-C59 (C59).cdx
csChFnd80/04272014552D

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703

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Wnt-C59 (C59)

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N/A

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Wnt/beta-catenin

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Free Base

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1243243-89-1

>  <URL> (702)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Sodium ascorbate.cdx
csChFnd80/04272014552D

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704

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C6H10NaO6

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Sodium ascorbate

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N/A

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Vitamin

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Sodium Salt

>  <CAS> (703)
134-03-2

>  <URL> (703)
http://www.selleckchem.com/products/sodium-ascorbate.html

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DBeQ.cdx
csChFnd80/04272014552D

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>  <CAS> (704)
177355-84-9

>  <URL> (704)
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M  END
>  <Mol_ID> (705)
706

>  <Formula> (705)
C15H27N5O5

>  <MolWeight> (705)
357.40538

>  <Cat> (705)
S7379

>  <Name> (705)
E-64

>  <Synonyms> (705)
N/A

>  <Target> (705)
Cysteine Protease

>  <Form> (705)
Free Base

>  <CAS> (705)
66701-25-5

>  <URL> (705)
http://www.selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
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M  END
>  <Mol_ID> (706)
707

>  <Formula> (706)
C17H13N3O7

>  <MolWeight> (706)
371.30102

>  <Cat> (706)
S7129

>  <Name> (706)
PYR-41

>  <Synonyms> (706)
N/A

>  <Target> (706)
E1 Activating

>  <Form> (706)
Free Base

>  <CAS> (706)
418805-02-4

>  <URL> (706)
http://www.selleckchem.com/products/pyr-41.html

$$$$
Bromosporine.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (707)
708

>  <Formula> (707)
C17H20N6O4S

>  <MolWeight> (707)
404.4435

>  <Cat> (707)
S7233

>  <Name> (707)
Bromosporine

>  <Synonyms> (707)
N/A

>  <Target> (707)
Epigenetic Reader Domain

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/bromosporine.html

$$$$
NSC 405020.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (708)
709

>  <Formula> (708)
C12H15Cl2NO

>  <MolWeight> (708)
260.1596

>  <Cat> (708)
S8072

>  <Name> (708)
NSC 405020

>  <Synonyms> (708)
STK029746

>  <Target> (708)
MMP

>  <Form> (708)
Free Base

>  <CAS> (708)
2044451

>  <URL> (708)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
AZD1080.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (709)
710

>  <Formula> (709)
C19H18N4O2

>  <MolWeight> (709)
334.37182

>  <Cat> (709)
S7145

>  <Name> (709)
AZD1080

>  <Synonyms> (709)
N/A

>  <Target> (709)
GSK-3

>  <Form> (709)
Free Base

>  <CAS> (709)
612487-72-6

>  <URL> (709)
http://www.selleckchem.com/products/azd1080.html

$$$$
NSC319726.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (710)
711

>  <Formula> (710)
C11H14N4S

>  <MolWeight> (710)
234.32066

>  <Cat> (710)
S7149

>  <Name> (710)
NSC319726

>  <Synonyms> (710)
N/A

>  <Target> (710)
p53

>  <Form> (710)
Free Base

>  <CAS> (710)
71555-25-4

>  <URL> (710)
http://www.selleckchem.com/products/nsc319726.html

$$$$
EPZ005687.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (711)
712

>  <Formula> (711)
C32H37N5O3

>  <MolWeight> (711)
539.66788

>  <Cat> (711)
S7004

>  <Name> (711)
EPZ005687

>  <Synonyms> (711)
N/A

>  <Target> (711)
Histone Methyltransferase

>  <Form> (711)
Free Base

>  <CAS> (711)
1396772-26-1

>  <URL> (711)
http://www.selleckchem.com/products/epz005687.html

$$$$
purmorphamine.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (712)
713

>  <Formula> (712)
C31H32N6O2

>  <MolWeight> (712)
520.62478

>  <Cat> (712)
S3042

>  <Name> (712)
Purmorphamine

>  <Synonyms> (712)
N/A

>  <Target> (712)
Hedgehog/Smoothened

>  <Form> (712)
Free Base

>  <CAS> (712)
483367-10-8

>  <URL> (712)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
brefeldin A.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (713)
714

>  <Formula> (713)
C16H24O4

>  <MolWeight> (713)
280.35936

>  <Cat> (713)
S7046

>  <Name> (713)
Brefeldin A 

>  <Synonyms> (713)
BFA

>  <Target> (713)
ATPase

>  <Form> (713)
Free Base

>  <CAS> (713)
20350-15-6

>  <URL> (713)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/04272014552D

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 33 28  1  0  0  0  0
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M  END
>  <Mol_ID> (714)
715

>  <Formula> (714)
C25H34N8O

>  <MolWeight> (714)
462.59046

>  <Cat> (714)
S7087

>  <Name> (714)
GSK2334470

>  <Synonyms> (714)
N/A

>  <Target> (714)
PDK-1

>  <Form> (714)
Free Base

>  <CAS> (714)
1227911-45-6

>  <URL> (714)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (715)
716

>  <Formula> (715)
C24H26N4O

>  <MolWeight> (715)
386.48944

>  <Cat> (715)
S7127

>  <Name> (715)
TIC10 analogue

>  <Synonyms> (715)
TRAIL-inducing Compound 10

>  <Target> (715)
Akt

>  <Form> (715)
Free Base

>  <CAS> (715)
41276-02-2

>  <URL> (715)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (716)
717

>  <Formula> (716)
C22H22ClN5O2

>  <MolWeight> (716)
423.89538

>  <Cat> (716)
S7189

>  <Name> (716)
I-BET-762

>  <Synonyms> (716)
GSK525762, GSK525762A

>  <Target> (716)
Epigenetic Reader Domain

>  <Form> (716)
Free Base

>  <CAS> (716)
1260907-17-2

>  <URL> (716)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/04272014552D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (717)
718

>  <Formula> (717)
C16H10BrN3O2

>  <MolWeight> (717)
356.1735

>  <Cat> (717)
S7198

>  <Name> (717)
BIO

>  <Synonyms> (717)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (717)
GSK-3

>  <Form> (717)
Free Base

>  <CAS> (717)
667463-62-9

>  <URL> (717)
http://www.selleckchem.com/products/bio.html

$$$$
OAC1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (718)
719

>  <Formula> (718)
C14H11N3O

>  <MolWeight> (718)
237.25664

>  <Cat> (718)
S7217

>  <Name> (718)
OAC1

>  <Synonyms> (718)
Oct4-activating Compound 1

>  <Target> (718)
Others

>  <Form> (718)
Free Base

>  <CAS> (718)
300586-90-7

>  <URL> (718)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/04272014552D

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446859-33-2

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

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csChFnd80/04272014552D

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C21H19FN4O

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S7229

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RGFP966

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N/A

>  <Target> (720)
HDAC

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Free Base

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1396841-57-8

>  <URL> (720)
http://www.selleckchem.com/products/rgfp966.html

$$$$
AZD2858.cdx
csChFnd80/04272014552D

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722

>  <Formula> (721)
C21H23N7O3S

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453.51742

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S7253

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AZD2858

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N/A

>  <Target> (721)
GSK-3

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Free Base

>  <CAS> (721)
486424-20-8

>  <URL> (721)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/04272014552D

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723

>  <Formula> (722)
C15H14O3

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242.26986

>  <Cat> (722)
S7261

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Beta-Lapachone

>  <Synonyms> (722)
¦Â-Lapachone, ARQ-501

>  <Target> (722)
Topoisomerase

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Free Base

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4707-32-8

>  <URL> (722)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/04272014552D

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724

>  <Formula> (723)
C23H26ClNO

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>  <Cat> (723)
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>  <Name> (723)
ZM 39923 HCl

>  <Synonyms> (723)
N/A

>  <Target> (723)
JAK

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HCl

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1021868-92-7

>  <URL> (723)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (724)
725

>  <Formula> (724)
C18H14N2O4

>  <MolWeight> (724)
322.31476

>  <Cat> (724)
S8047

>  <Name> (724)
Dynasore

>  <Synonyms> (724)
N/A

>  <Target> (724)
Dynamin

>  <Form> (724)
Free Base

>  <CAS> (724)
304448-55-3

>  <URL> (724)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (725)
726

>  <Formula> (725)
C12H11N3O

>  <MolWeight> (725)
213.23524

>  <Cat> (725)
S8076

>  <Name> (725)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (725)
N/A

>  <Target> (725)
Dehydrogenase

>  <Form> (725)
Free Base

>  <CAS> (725)
91396-88-2

>  <URL> (725)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (726)
727

>  <Formula> (726)
C28H40BrN7O4

>  <MolWeight> (726)
618.5657

>  <Cat> (726)
S7079

>  <Name> (726)
SGC 0946

>  <Synonyms> (726)
N/A

>  <Target> (726)
Histone Methyltransferase

>  <Form> (726)
Free Base

>  <URL> (726)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (727)
728

>  <Formula> (727)
C30H31ClN4O4

>  <MolWeight> (727)
547.04454

>  <Cat> (727)
S7242

>  <Name> (727)
Erastin

>  <Synonyms> (727)
N/A

>  <Target> (727)
Ferroptosis

>  <Form> (727)
Free Base

>  <CAS> (727)
571203-78-6

>  <URL> (727)
http://www.selleckchem.com/products/erastin.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/04272014552D

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    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  3  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
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 18 19  2  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
 21 24  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (728)
729

>  <Formula> (728)
C26H27N5O5S2

>  <MolWeight> (728)
553.65308

>  <Cat> (728)
S7207

>  <Name> (728)
Ro 31-8220 Mesylate

>  <Synonyms> (728)
Bisindolylmaleimide IX Mesylate

>  <Target> (728)
PKC

>  <Form> (728)
Mesylate

>  <CAS> (728)
138489-18-6

>  <URL> (728)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/04272014552D

 40 44  0  0  0  0  0  0  0  0999 V2000
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   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 28  1  1  0  0  0
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 33 34  3  0  0  0  0
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  9 36  1  1  0  0  0
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 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (729)
730

>  <Formula> (729)
C32H43NO4

>  <MolWeight> (729)
505.68812

>  <Cat> (729)
S8078

>  <Name> (729)
Bardoxolone Methyl

>  <Synonyms> (729)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (729)
I¦ÊB/IKK

>  <Form> (729)
Free Base

>  <CAS> (729)
218600-53-4

>  <URL> (729)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/04272014552D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 S   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
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (730)
731

>  <Formula> (730)
C15H17FN6O2S

>  <MolWeight> (730)
364.3978832

>  <Cat> (730)
S7018

>  <Name> (730)
CZC24832

>  <Synonyms> (730)
N/A

>  <Target> (730)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (730)
Free Base

>  <CAS> (730)
1159824-67-5

>  <URL> (730)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/04272014552D

 35 39  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
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 10  6  1  0  0  0  0
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 15 18  1  0  0  0  0
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 26 21  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (731)
732

>  <Formula> (731)
C27H23N7O

>  <MolWeight> (731)
461.51782

>  <Cat> (731)
S7276

>  <Name> (731)
SGI-1027

>  <Synonyms> (731)
DNA Methyltransferase Inhibitor II

>  <Target> (731)
DNA Methyltransferase

>  <Form> (731)
Free Base

>  <CAS> (731)
1020149-73-8

>  <URL> (731)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
ETP-46464.cdx
csChFnd80/04272014552D

 36 41  0  0  0  0  0  0  0  0999 V2000
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mTOR

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Free Base

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1345675-02-6

>  <URL> (732)
http://www.selleckchem.com/products/etp-46464.html

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XL388.cdx
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>  <Target> (733)
mTOR

>  <Form> (733)
Free Base

>  <CAS> (733)
1251156-08-7

>  <URL> (733)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04272014552D

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735

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>  <Name> (734)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (734)
BML-275,Compound C

>  <Target> (734)
AMPK

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Dihydrochloride

>  <CAS> (734)
1219168-18-9

>  <URL> (734)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
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http://www.selleckchem.com/products/rvx-208.html

$$$$
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JAK

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Free Base

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945755-56-6

>  <URL> (740)
http://www.selleckchem.com/products/xl019.html

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UNC1999.cdx
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UNC1999

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N/A

>  <Target> (741)
Histone Methyltransferase

>  <Form> (741)
Free Base

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1431612-23-5

>  <URL> (741)
http://www.selleckchem.com/products/unc1999.html

$$$$
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csChFnd80/04272014552D

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743

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Histone demethylases

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Free Base

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199596-05-9

>  <URL> (742)
http://www.selleckchem.com/products/jib-04.html

$$$$
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338967-87-6

>  <URL> (743)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
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745

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S7265

>  <Name> (744)
MM-102

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HMTase Inhibitor IX

>  <Target> (744)
Histone Methyltransferase

>  <Form> (744)
Free Base

>  <CAS> (744)
1417329-24-8

>  <URL> (744)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/04272014552D

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746

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C28H32N4O3

>  <MolWeight> (745)
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>  <Name> (745)
Pacritinib (SB1518)

>  <Synonyms> (745)
N/A

>  <Target> (745)
JAK

>  <Form> (745)
Free Base

>  <CAS> (745)
937272-79-2

>  <URL> (745)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
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N/A

>  <Target> (746)
NF-¦ÊB

>  <Form> (746)
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>  <CAS> (746)
749886-87-1

>  <URL> (746)
http://www.selleckchem.com/products/jsh-23.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/04272014552D

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RG2833 (RGFP109)

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N/A

>  <Target> (747)
HDAC

>  <Form> (747)
Free Base

>  <CAS> (747)
1215493-56-3

>  <URL> (747)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
WZ4003.cdx
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Wnt/beta-catenin

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Free Base

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1243244-14-5

>  <URL> (752)
http://www.selleckchem.com/products/lgk-974.html

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754

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C21H24N4O3S

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AZ20

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N/A

>  <Target> (753)
ATM/ATR

>  <Form> (753)
Free Base

>  <CAS> (753)
1233339-22-4

>  <URL> (753)
http://www.selleckchem.com/products/az20.html

$$$$
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Porcn Inhibitor III

>  <Target> (754)
Wnt/beta-catenin

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Free Base

>  <CAS> (754)
1427782-89-5

>  <URL> (754)
http://www.selleckchem.com/products/iwp-l6.html

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>  <Target> (755)
Epigenetic Reader Domain

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Free Base

>  <URL> (755)
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VE-822.cdx
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1431985-92-0

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http://www.selleckchem.com/products/k02288.html

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>  <Name> (760)
FLI-06

>  <Synonyms> (760)
N/A

>  <Target> (760)
Gamma-secretase

>  <Form> (760)
Free Base

>  <CAS> (760)
313967-18-9

>  <URL> (760)
http://www.selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/04272014552D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (761)
762

>  <Formula> (761)
C17H21N3O

>  <MolWeight> (761)
283.36814

>  <Cat> (761)
S7364

>  <Name> (761)
Atglistatin

>  <Synonyms> (761)
N/A

>  <Target> (761)
Lipase

>  <Form> (761)
Free Base

>  <CAS> (761)
1469924-27-3

>  <URL> (761)
http://www.selleckchem.com/products/atglistatin.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/04272014552D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
>  <Mol_ID> (762)
763

>  <Formula> (762)
C19H19N3O2

>  <MolWeight> (762)
321.37306

>  <Cat> (762)
S7438

>  <Name> (762)
ME0328

>  <Synonyms> (762)
N/A

>  <Target> (762)
PARP

>  <Form> (762)
Free Base

>  <CAS> (762)
1445251-22-8

>  <URL> (762)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04272014552D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8499    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5530    4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    0.6988    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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  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
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 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (763)
764

>  <Formula> (763)
C17H30N2O5

>  <MolWeight> (763)
342.4305

>  <Cat> (763)
S7393

>  <Name> (763)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (763)
E-64d

>  <Target> (763)
Cysteine Protease

>  <Form> (763)
Free Base

>  <CAS> (763)
88321-09-9

>  <URL> (763)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/04272014552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (764)
765

>  <Formula> (764)
C19H12ClNO6S

>  <MolWeight> (764)
417.81968

>  <Cat> (764)
S7460

>  <Name> (764)
BTB06584

>  <Synonyms> (764)
N/A

>  <Target> (764)
ATPase

>  <Form> (764)
Free Base

>  <CAS> (764)
219793-45-0

>  <URL> (764)
http://www.selleckchem.com/products/btb06584.html

$$$$
NSC697923.cdx
csChFnd80/04272014552D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (765)
766

>  <Formula> (765)
C11H9NO5S

>  <MolWeight> (765)
267.25786

>  <Cat> (765)
S7142

>  <Name> (765)
NSC697923

>  <Synonyms> (765)
N/A

>  <Target> (765)
E2 conjugating

>  <Form> (765)
Free Base

>  <CAS> (765)
343351-67-7

>  <URL> (765)
http://www.selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/04272014552D

 13 13  0  0  0  0  0  0  0  0999 V2000
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DNA/RNA Synthesis

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Free Base

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236392-56-6

>  <URL> (766)
http://www.selleckchem.com/products/triapine.html

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UNC669

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N/A

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Epigenetic Reader Domain

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Free Base

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1314241-44-5

>  <URL> (767)
http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
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LDN193189 HCl

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N/A

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TGF-beta/Smad

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Hydrochloride

>  <CAS> (768)
1062368-62-0

>  <URL> (768)
http://www.selleckchem.com/products/ldn-193189-HCl.html

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DNA/RNA Synthesis

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Free Base

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6960-45-8

>  <URL> (769)
http://www.selleckchem.com/products/crt0044876.html

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676596-65-9

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202590-98-5

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http://www.selleckchem.com/products/otx015.html

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N/A

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Nexturastat A

>  <Form> (772)
Free Base

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1403783-31-2

>  <URL> (772)
http://www.selleckchem.com/products/nexturastat-a.html

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Free Base

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1062368-49-3

>  <URL> (773)
http://www.selleckchem.com/products/ml347.html

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940289-57-6

>  <URL> (774)
http://www.selleckchem.com/products/ver-49009.html

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    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    2.3719    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  1  2  0  0  0  0
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  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 25 10  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (776)
777

>  <Formula> (776)
C25H22N6

>  <MolWeight> (776)
406.48238

>  <Cat> (776)
S7147

>  <Name> (776)
LDN-212854

>  <Synonyms> (776)
BMP Inhibitor III

>  <Target> (776)
TGF-beta/Smad

>  <Form> (776)
Free Base

>  <CAS> (776)
1432597-26-6

>  <URL> (776)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/04272014552D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.5432    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
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M  END
>  <Mol_ID> (777)
778

>  <Formula> (777)
C15H26N2O5

>  <MolWeight> (777)
314.37734

>  <Cat> (777)
S7392

>  <Name> (777)
Loxistatin Acid (E-64C)

>  <Synonyms> (777)
NSC 694279, EP 475

>  <Target> (777)
Cysteine Protease

>  <Form> (777)
Free Base

>  <CAS> (777)
76684-89-4

>  <URL> (777)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/04272014552D

 12 11  0  0  0  0  0  0  0  0999 V2000
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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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 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
    9.6995    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
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (778)
779

>  <Formula> (778)
C6H9NO5

>  <MolWeight> (778)
175.13936

>  <Cat> (778)
S7483

>  <Name> (778)
DMOG

>  <Synonyms> (778)
Dimethyloxalylglycine

>  <Target> (778)
Hydroxylase

>  <Form> (778)
Free Base

>  <CAS> (778)
89464-63-1

>  <URL> (778)
http://www.selleckchem.com/products/dmog.html

$$$$
Trelagliptin.cdx
csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (779)
780

>  <Formula> (779)
C18H20FN5O2

>  <MolWeight> (779)
357.3821032

>  <Cat> (779)
S7513

>  <Name> (779)
Trelagliptin

>  <Synonyms> (779)
SYR-472

>  <Target> (779)
DPP-4

>  <Form> (779)
Free Base

>  <CAS> (779)
865759-25-7

>  <URL> (779)
http://www.selleckchem.com/products/trelagliptin.html

$$$$
PU-H71.cdx
csChFnd80/04272014552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (780)
781

>  <Formula> (780)
C18H21IN6O2S

>  <MolWeight> (780)
512.36781

>  <Cat> (780)
S8039

>  <Name> (780)
PU-H71

>  <Synonyms> (780)
NSC 750424

>  <Target> (780)
HSP 

>  <Form> (780)
Free Base

>  <CAS> (780)
873436-91-0

>  <URL> (780)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/04272014552D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1357302-64-7

>  <URL> (782)
http://www.selleckchem.com/products/og-l002.html

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Histone Acetyltransferase

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Free Base

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328968-36-1

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HSP (e.g. HSP90)

>  <Form> (789)
Free Base

>  <CAS> (789)
959763-06-5

>  <URL> (789)
http://www.selleckchem.com/products/ch5138303.html

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791

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>  <Name> (790)
WIKI4

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N/A

>  <Target> (790)
Wnt/beta-catenin

>  <Form> (790)
Free Base

>  <CAS> (790)
838818-26-1

>  <URL> (790)
http://www.selleckchem.com/products/wiki4.html

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C22H26FN3O2

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Losmapimod

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GW856553X, GW856553, GSK-AHAB

>  <Target> (791)
p38 MAPK

>  <Form> (791)
Free Base

>  <CAS> (791)
585543-15-3

>  <URL> (791)
http://www.selleckchem.com/products/losmapimod.html

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ML323

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N/A

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DUB

>  <Form> (792)
Free Base

>  <CAS> (792)
1572414-83-5

>  <URL> (792)
http://www.selleckchem.com/products/ml323.html

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IOX1

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N/A

>  <Target> (793)
Histone demethylases

>  <Form> (793)
Free Base

>  <CAS> (793)
5852-78-8

>  <URL> (793)
http://www.selleckchem.com/products/iox1.html

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (798)
799

>  <Formula> (798)
C26H25Cl2N3O3

>  <MolWeight> (798)
498.401

>  <Cat> (798)
S7041

>  <Name> (798)
CX-6258 HCl

>  <Synonyms> (798)
N/A

>  <Target> (798)
Pim

>  <Form> (798)
Hydrochloride

>  <CAS> (798)
1353859-00-3

>  <URL> (798)
http://www.selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
csChFnd80/04272014552D

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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (799)
800

>  <Formula> (799)
C26H30N6O3

>  <MolWeight> (799)
474.5548

>  <Cat> (799)
S7525

>  <Name> (799)
XMD8-92

>  <Synonyms> (799)
N/A

>  <Target> (799)
ERK

>  <Form> (799)
Free Base

>  <CAS> (799)
1234480-50-2

>  <URL> (799)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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  3 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 13 21  2  0  0  0  0
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 26 22  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (800)
801

>  <Formula> (800)
C22H18N4O2S3

>  <MolWeight> (800)
466.59892

>  <Cat> (800)
S7085

>  <Name> (800)
IWP-2

>  <Synonyms> (800)
N/A

>  <Target> (800)
Wnt/beta-catenin

>  <Form> (800)
Free Base

>  <CAS> (800)
686770-61-6

>  <URL> (800)
http://www.selleckchem.com/products/iwp-2.html

$$$$
PI-1840.cdx
csChFnd80/04272014552D

 29 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
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  6  1  1  0  0  0  0
  2  7  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
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 14 15  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (801)
802

>  <Formula> (801)
C22H26N4O3

>  <MolWeight> (801)
394.46684

>  <Cat> (801)
S7462

>  <Name> (801)
PI-1840

>  <Synonyms> (801)
N/A

>  <Target> (801)
Proteasome

>  <Form> (801)
Free Base

>  <CAS> (801)
1401223-22-0

>  <URL> (801)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (802)
803

>  <Formula> (802)
C8H11ClFNO2S

>  <MolWeight> (802)
239.6948432

>  <Cat> (802)
S7378

>  <Name> (802)
AEBSF HCl

>  <Synonyms> (802)
N/A

>  <Target> (802)
Serine Protease

>  <Form> (802)
Hydrochloride

>  <CAS> (802)
30827-99-7

>  <URL> (802)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
TAPI-1.cdx
csChFnd80/04272014552D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (803)
804

>  <Formula> (803)
C26H37N5O5

>  <MolWeight> (803)
499.60248

>  <Cat> (803)
S7434

>  <Name> (803)
TAPI-1

>  <Synonyms> (803)
N/A

>  <Target> (803)
Others

>  <Form> (803)
Free Base

>  <CAS> (803)
171235-71-5

>  <URL> (803)
http://www.selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (804)
805

>  <Formula> (804)
C19H18ClN5OS

>  <MolWeight> (804)
399.89712

>  <Cat> (804)
S7304

>  <Name> (804)
CPI-203

>  <Synonyms> (804)
N/A

>  <Target> (804)
Epigenetic Reader Domain

>  <Form> (804)
Free Base

>  <CAS> (804)
1446144-04-2

>  <URL> (804)
http://www.selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (805)
806

>  <Formula> (805)
C13H10Cl2N2O4S

>  <MolWeight> (805)
361.2005

>  <Cat> (805)
S7484

>  <Name> (805)
FH535

>  <Synonyms> (805)
N/A

>  <Target> (805)
Wnt/beta-catenin

>  <Form> (805)
Free Base

>  <CAS> (805)
108409-83-2

>  <URL> (805)
http://www.selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/04272014552D

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A   32
1/2H2SO4
M  END
>  <Mol_ID> (806)
807

>  <Formula> (806)
C20H38N6O4R

>  <MolWeight> (806)
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>  <Cat> (806)
S7380

>  <Name> (806)
Leupeptin Hemisulfate

>  <Synonyms> (806)
N/A

>  <Target> (806)
Serine Protease

>  <Form> (806)
Free Base

>  <CAS> (806)
103476-89-7

>  <URL> (806)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (807)
808

>  <Formula> (807)
C25H21F3N4O3S

>  <MolWeight> (807)
514.5194496

>  <Cat> (807)
S7324

>  <Name> (807)
TMP269

>  <Synonyms> (807)
N/A

>  <Target> (807)
HDAC

>  <Form> (807)
Free Base

>  <CAS> (807)
1314890-29-3

>  <URL> (807)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (808)
809

>  <Formula> (808)
C18H18N4O3S2

>  <MolWeight> (808)
402.49052

>  <Cat> (808)
S7546

>  <Name> (808)
Pritelivir (BAY 57-1293)

>  <Synonyms> (808)
N/A

>  <Target> (808)
DNA/RNA Synthesis

>  <Form> (808)
Free Base

>  <CAS> (808)
348086-71-5

>  <URL> (808)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (809)
810

>  <Formula> (809)
C18H13N7

>  <MolWeight> (809)
327.34272

>  <Cat> (809)
S7524

>  <Name> (809)
FR 180204

>  <Synonyms> (809)
N/A

>  <Target> (809)
ERK

>  <Form> (809)
Free Base

>  <CAS> (809)
865362-74-9

>  <URL> (809)
http://www.selleckchem.com/products/fr180204.html

$$$$
MG149.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (810)
811

>  <Formula> (810)
C22H28O3

>  <MolWeight> (810)
340.45592

>  <Cat> (810)
S7476

>  <Name> (810)
MG149

>  <Synonyms> (810)
N/A

>  <Target> (810)
Histone Acetyltransferase

>  <Form> (810)
Free Base

>  <CAS> (810)
1243583-85-8

>  <URL> (810)
http://www.selleckchem.com/products/mg149.html

$$$$
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csChFnd80/04272014552D

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>  <Mol_ID> (811)
812

>  <Formula> (811)
C28H30F2N2O2

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464.5468064

>  <Cat> (811)
S7501

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HO-3867

>  <Synonyms> (811)
N/A

>  <Target> (811)
STAT

>  <Form> (811)
Free Base

>  <CAS> (811)
1172133-28-6

>  <URL> (811)
http://www.selleckchem.com/products/ho-3867.html

$$$$
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csChFnd80/04272014552D

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>  <Mol_ID> (812)
813

>  <Formula> (812)
C34H63N5O9

>  <MolWeight> (812)
685.89212

>  <Cat> (812)
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>  <Name> (812)
Pepstatin A

>  <Synonyms> (812)
N/A

>  <Target> (812)
HIV Protease

>  <Form> (812)
Free Base

>  <CAS> (812)
26305-03-3

>  <URL> (812)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
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>  <Mol_ID> (813)
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>  <Formula> (813)
C26H26F3N7O2

>  <MolWeight> (813)
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>  <Cat> (813)
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>  <Name> (813)
BAY 87-2243

>  <Synonyms> (813)
N/A

>  <Target> (813)
HIF

>  <Form> (813)
Free Base

>  <CAS> (813)
1227158-85-1

>  <URL> (813)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
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M  END
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N/A

>  <Target> (814)
MMP

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Free Base

>  <CAS> (814)
292605-14-2

>  <URL> (814)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
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816

>  <Formula> (815)
C29H27F5N2O5S

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SH-4-54

>  <Synonyms> (815)
N/A

>  <Target> (815)
STAT

>  <Form> (815)
Free Base

>  <CAS> (815)
1456632-40-8

>  <URL> (815)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (816)
817

>  <Formula> (816)
C52H79N5O12

>  <MolWeight> (816)
966.20996

>  <Cat> (816)
S7091

>  <Name> (816)
Zotarolimus (ABT-578)

>  <Synonyms> (816)
N/A

>  <Target> (816)
mTOR

>  <Form> (816)
Free Base

>  <CAS> (816)
221877-54-9

>  <URL> (816)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (817)
818

>  <Formula> (817)
C11H8FNO2S

>  <MolWeight> (817)
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PD 151746

>  <Synonyms> (817)
N/A

>  <Target> (817)
Cysteine Protease

>  <Form> (817)
Free Base

>  <CAS> (817)
179461-52-0

>  <URL> (817)
http://www.selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/04272014552D

 29 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (818)
819

>  <Formula> (818)
C24H18N4O

>  <MolWeight> (818)
378.42592

>  <Cat> (818)
S7119

>  <Name> (818)
Go6976

>  <Synonyms> (818)
N/A

>  <Target> (818)
PKC

>  <Form> (818)
Free Base

>  <CAS> (818)
136194-77-9

>  <URL> (818)
http://www.selleckchem.com/products/go6976.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/04272014552D

 23 25  0  0  0  0  0  0  0  0999 V2000
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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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 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
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M  END
>  <Mol_ID> (819)
820

>  <Formula> (819)
C19H17NO3

>  <MolWeight> (819)
307.34318

>  <Cat> (819)
S7310

>  <Name> (819)
SF1670 (PTEN inhibitor)

>  <Synonyms> (819)
N/A

>  <Target> (819)
PTEN

>  <Form> (819)
Free Base

>  <CAS> (819)
345630-40-2

>  <URL> (819)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/04272014552D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (820)
821

>  <Formula> (820)
C22H20FN3O2

>  <MolWeight> (820)
377.4115032

>  <Cat> (820)
S7566

>  <Name> (820)
IM-12

>  <Synonyms> (820)
N/A

>  <Target> (820)
GSK-3

>  <Form> (820)
Free Base

>  <CAS> (820)
1129669-05-1

>  <URL> (820)
http://www.selleckchem.com/products/im-12.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04272014552D

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 22 27  1  0  0  0  0
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M  END
>  <Mol_ID> (821)
822

>  <Formula> (821)
C20H18FN5O2

>  <MolWeight> (821)
379.3876232

>  <Cat> (821)
S7097

>  <Name> (821)
HSP990 (NVP-HSP990)

>  <Synonyms> (821)
N/A

>  <Target> (821)
HSP (e.g. HSP90)

>  <Form> (821)
Free Base

>  <CAS> (821)
934343-74-5

>  <URL> (821)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (822)
823

>  <Formula> (822)
C23H27FN4O3

>  <MolWeight> (822)
426.4838832

>  <Cat> (822)
S1724

>  <Name> (822)
Paliperidone

>  <Synonyms> (822)
N/A

>  <Target> (822)
Dopamine Receptor

>  <Form> (822)
Free Base

>  <CAS> (822)
144598-75-4

>  <URL> (822)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (823)
824

>  <Formula> (823)
C15H22N2O3

>  <MolWeight> (823)
278.34678

>  <Cat> (823)
S7595

>  <Name> (823)
Santacruzamate A (CAY10683)

>  <Synonyms> (823)
N/A

>  <Target> (823)
HDAC

>  <Form> (823)
Free Base

>  <CAS> (823)
1477949-42-0

>  <URL> (823)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
filgotinib.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (824)
825

>  <Formula> (824)
C21H23N5O3S

>  <MolWeight> (824)
425.50402

>  <Cat> (824)
S7605

>  <Name> (824)
Filgotinib£¨GLPG0643)

>  <Synonyms> (824)
N/A

>  <Target> (824)
JAK

>  <Form> (824)
Free Base

>  <CAS> (824)
1206161-97-8

>  <URL> (824)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (825)
826

>  <Formula> (825)
C31H42FN3O12

>  <MolWeight> (825)
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>  <Cat> (825)
S7312

>  <Name> (825)
Z-DEVD-FMK

>  <Synonyms> (825)
Caspase-3 Inhibitor

>  <Target> (825)
Caspase

>  <Form> (825)
Free Base

>  <CAS> (825)
210344-95-9

>  <URL> (825)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/04272014552D

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Free Base

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http://www.selleckchem.com/products/pfi-3.html

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N/A

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Hedgehog/Smoothened

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Free Base

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1095173-27-5

>  <URL> (827)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

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IAP

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Free Base

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1005342-46-0

>  <URL> (828)
http://www.selleckchem.com/products/lcl161.html

$$$$
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830

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C20H17F3N2O4

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HDAC

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254964-60-8

>  <URL> (829)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
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 12  7  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  9  1  0  0  0  0
  1 17  2  0  0  0  0
 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  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 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (830)
831

>  <Formula> (830)
C23H13Cl2N3O2

>  <MolWeight> (830)
434.27422

>  <Cat> (830)
S7577

>  <Name> (830)
AGK2

>  <Synonyms> (830)
N/A

>  <Target> (830)
Sirtuin

>  <Form> (830)
Free Base

>  <CAS> (830)
304896-28-4

>  <URL> (830)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/04272014552D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
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    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
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   10.9119    0.0000    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
 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
M  END
>  <Mol_ID> (831)
832

>  <Formula> (831)
C22H36O3

>  <MolWeight> (831)
348.51944

>  <Cat> (831)
S7582

>  <Name> (831)
Anacardic Acid

>  <Synonyms> (831)
6-pentadecylsalicylic Acid

>  <Target> (831)
Histone Acetyltransferase

>  <Form> (831)
Free Base

>  <CAS> (831)
16611-84-0

>  <URL> (831)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
WS6 .cdx
csChFnd80/04272014552D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   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
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 15 18  1  0  0  0  0
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 27 22  1  0  0  0  0
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 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 30  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (832)
833

>  <Formula> (832)
C29H31F3N6O3

>  <MolWeight> (832)
568.5900496

>  <Cat> (832)
S7442

>  <Name> (832)
WS6

>  <Synonyms> (832)
N/A

>  <Target> (832)
I¦ÊB/IKK

>  <Form> (832)
Free Base

>  <CAS> (832)
1421227-53-3

>  <URL> (832)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/04272014552D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (833)
834

>  <Formula> (833)
C20H37N3O4

>  <MolWeight> (833)
383.52548

>  <Cat> (833)
S7386

>  <Name> (833)
MG-101 (ALLN)

>  <Synonyms> (833)
Calpain inhibitor-1

>  <Target> (833)
Cysteine Protease

>  <Form> (833)
Oxalate

>  <CAS> (833)
110044-82-1

>  <URL> (833)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/04272014552D

 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
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 10  5  1  0  0  0  0
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 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (834)
835

>  <Formula> (834)
C13H10O2

>  <MolWeight> (834)
198.2173

>  <Cat> (834)
S7593

>  <Name> (834)
Splitomicin

>  <Synonyms> (834)
N/A

>  <Target> (834)
Sirtuin

>  <Form> (834)
Free Base

>  <CAS> (834)
1384339

>  <URL> (834)
http://www.selleckchem.com/products/splitomicin.html

$$$$
PFI-2.cdx
csChFnd80/04272014552D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (835)
836

>  <Formula> (835)
C23H25F4N3O3S

>  <MolWeight> (835)
499.5215128

>  <Cat> (835)
S7294

>  <Name> (835)
PFI-2 HCl

>  <Synonyms> (835)
N/A

>  <Target> (835)
Histone Methyltransferase

>  <Form> (835)
Hydrochloride

>  <CAS> (835)
1627676-59-8

>  <URL> (835)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (836)
837

>  <Formula> (836)
C18H25N5S2

>  <MolWeight> (836)
375.5546

>  <Cat> (836)
S7619

>  <Name> (836)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (836)
N/A

>  <Target> (836)
Histone Methyltransferase

>  <Form> (836)
Free Base

>  <CAS> (836)
1271738-59-0

>  <URL> (836)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/04272014552D

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M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (837)
838

>  <Formula> (837)
C15H15BrN4S

>  <MolWeight> (837)
363.2754

>  <Cat> (837)
S7641

>  <Name> (837)
Remodelin

>  <Synonyms> (837)
N/A

>  <Target> (837)
Histone Acetyltransferase

>  <Form> (837)
hydrochloride salt

>  <CAS> (837)
1622921-15-6

>  <URL> (837)
http://www.selleckchem.com/products/remodelin.html

$$$$
EW-7197.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (838)
839

>  <Formula> (838)
C22H18FN7

>  <MolWeight> (838)
399.4236232

>  <Cat> (838)
S7530

>  <Name> (838)
EW-7197

>  <Synonyms> (838)
N/A

>  <Target> (838)
TGF-beta/Smad

>  <Form> (838)
Free Base

>  <CAS> (838)
1352608-82-2

>  <URL> (838)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (839)
840

>  <Formula> (839)
C20H15NO3

>  <MolWeight> (839)
317.338

>  <Cat> (839)
S7658

>  <Name> (839)
Kartogenin

>  <Synonyms> (839)
N/A

>  <Target> (839)
TGF-beta/Smad

>  <Form> (839)
Free Base

>  <CAS> (839)
4727-31-5

>  <URL> (839)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/04272014552D
CFW_RXN
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    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
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    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  1  1  1  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  2  3  1  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  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (840)
841

>  <Formula> (840)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (840)
269.11348

>  <Cat> (840)
S1826

>  <Name> (840)
Nedaplatin

>  <Synonyms> (840)
N/A

>  <Target> (840)
DNA/RNA Synthesis

>  <Form> (840)
Free Base

>  <CAS> (840)
95734-82-0

>  <URL> (840)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/04272014552D

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 13  7  1  0  0  0  0
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M  END
>  <Mol_ID> (841)
842

>  <Formula> (841)
C17H22N8O

>  <MolWeight> (841)
354.40958

>  <Cat> (841)
S7016

>  <Name> (841)
VS-5584 (SB2343)

>  <Synonyms> (841)
N/A

>  <Target> (841)
PI3K

>  <Form> (841)
Free Base

>  <CAS> (841)
1246560-33-7

>  <URL> (841)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (842)
843

>  <Formula> (842)
C25H24N4O2

>  <MolWeight> (842)
412.48366

>  <Cat> (842)
S7208

>  <Name> (842)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (842)
GO 6850

>  <Target> (842)
PKC

>  <Form> (842)
Free Base

>  <CAS> (842)
133052-90-1

>  <URL> (842)
http://www.selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/04272014552D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (843)
844

>  <Formula> (843)
C17H18ClN3O2

>  <MolWeight> (843)
331.79672

>  <Cat> (843)
S7300

>  <Name> (843)
PJ34 hcl

>  <Synonyms> (843)
N/A

>  <Target> (843)
PARP

>  <Form> (843)
Hydrochloride

>  <CAS> (843)
344458-15-7

>  <URL> (843)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (844)
845

>  <Formula> (844)
C13H15NO2S

>  <MolWeight> (844)
249.3287

>  <Cat> (844)
S7352

>  <Name> (844)
Bay 11-7085

>  <Synonyms> (844)
Bay 11-7083

>  <Target> (844)
I¦ÊB/IKK

>  <Form> (844)
Free Base

>  <CAS> (844)
196309-76-9

>  <URL> (844)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/04272014552D

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    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    0.0000    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
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  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
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 14  9  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 29  2  0  0  0  0
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M  END
>  <Mol_ID> (845)
846

>  <Formula> (845)
C17H27ClN8O5

>  <MolWeight> (845)
458.89988

>  <Cat> (845)
S7419

>  <Name> (845)
Blasticidin S HCl

>  <Synonyms> (845)
Blasticidine S HCl

>  <Target> (845)
DNA/RNA Synthesis

>  <Form> (845)
hydrochloride salt

>  <CAS> (845)
589205

>  <URL> (845)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
WS3.cdx
csChFnd80/04272014552D

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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  1 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
  8 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  8  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (846)
847

>  <Formula> (846)
C28H30F3N7O3

>  <MolWeight> (846)
569.5781096

>  <Cat> (846)
S7441

>  <Name> (846)
WS3

>  <Synonyms> (846)
N/A

>  <Target> (846)
I¦ÊB/IKK

>  <Form> (846)
Free Base

>  <CAS> (846)
1421227-52-2

>  <URL> (846)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/04272014552D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
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  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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
M  END
>  <Mol_ID> (847)
848

>  <Formula> (847)
C20H28ClN7O3S

>  <MolWeight> (847)
481.99942

>  <Cat> (847)
S7634

>  <Name> (847)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (847)
N/A

>  <Target> (847)
JAK

>  <Form> (847)
Hydrochloride

>  <CAS> (847)
1369761-01-2

>  <URL> (847)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/04272014552D

 31 34  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
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    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4290    5.6000    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 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
  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  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
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  2 20  1  6  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  8 29  1  6  0  0  0
  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (848)
849

>  <Formula> (848)
C26H44O4

>  <MolWeight> (848)
420.62516

>  <Cat> (848)
S7660

>  <Name> (848)
Obeticholic Acid

>  <Synonyms> (848)
INT-747, 6-ECDCA

>  <Target> (848)
FXR

>  <Form> (848)
Free Base

>  <CAS> (848)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/04272014552D

 28 28  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
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M  END
>  <Mol_ID> (849)
850

>  <Formula> (849)
C18H28ClN3O5S

>  <MolWeight> (849)
433.95002

>  <Cat> (849)
S4430

>  <Name> (849)
Hydroxychloroquine Sulfate

>  <Synonyms> (849)
N/A

>  <Target> (849)
Autophagy

>  <Form> (849)
Sulfate

>  <CAS> (849)
747-36-4

>  <URL> (849)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (850)
851

>  <Formula> (850)
C18H25N5S2

>  <MolWeight> (850)
375.5546

>  <Cat> (850)
S7618

>  <Name> (850)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (850)
N/A

>  <Target> (850)
Histone Methyltransferase

>  <Form> (850)
Free Base

>  <CAS> (850)
1271738-62-5

>  <URL> (850)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (851)
852

>  <Formula> (851)
C49H54F2N8O6

>  <MolWeight> (851)
888.9998664

>  <Cat> (851)
S7579

>  <Name> (851)
Ledipasvir (GS5885)

>  <Synonyms> (851)
N/A

>  <Target> (851)
HCV Protease

>  <Form> (851)
Free Base

>  <CAS> (851)
1256388-51-8

>  <URL> (851)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
SP2509.cdx
csChFnd80/04272014552D

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>  <Synonyms> (852)
N/A

>  <Target> (852)
Histone Demethylase

>  <Form> (852)
Free Base

>  <CAS> (852)
1423715-09-6

>  <URL> (852)
http://www.selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/04272014552D

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854

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GSK1324726A (I-BET726)

>  <Synonyms> (853)
N/A

>  <Target> (853)
Epigenetic Reader Domain

>  <Form> (853)
Free Base

>  <CAS> (853)
1300031-52-0

>  <URL> (853)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
EI1.cdx
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855

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C23H26N4O2

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EI1

>  <Synonyms> (854)
N/A

>  <Target> (854)
Histone Methyltransferase

>  <Form> (854)
Free Base

>  <CAS> (854)
1418308-27-6

>  <URL> (854)
http://www.selleckchem.com/products/ei1.html

$$$$
BRD4770.cdx
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N/A

>  <Target> (855)
Histone Methyltransferase

>  <Form> (855)
Free Base

>  <CAS> (855)
1374601-40-7

>  <URL> (855)
http://www.selleckchem.com/products/brd4770.html

$$$$
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C13H20Cl4N2O3

>  <MolWeight> (856)
394.1215

>  <Cat> (856)
S7612

>  <Name> (856)
PX-478 2HCl

>  <Synonyms> (856)
N/A

>  <Target> (856)
HIF

>  <Form> (856)
Dihydrochlorid

>  <CAS> (856)
685898-44-6

>  <URL> (856)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/04272014552D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 16 12  1  0  0  0  0
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M  END
>  <Mol_ID> (857)
858

>  <Formula> (857)
C22H22O8

>  <MolWeight> (857)
414.40528

>  <Cat> (857)
S7668

>  <Name> (857)
Picropodophyllin (PPP)

>  <Synonyms> (857)
AXL1717

>  <Target> (857)
IGF-1R

>  <Form> (857)
Free Base

>  <CAS> (857)
477-47-4

>  <URL> (857)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Reversine.cdx
csChFnd80/04272014552D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (858)
859

>  <Formula> (858)
C21H27N7O

>  <MolWeight> (858)
393.48538

>  <Cat> (858)
S7588

>  <Name> (858)
Reversine

>  <Synonyms> (858)
N/A

>  <Target> (858)
Adenosine Receptor

>  <Form> (858)
Free Base

>  <CAS> (858)
656820-32-5

>  <URL> (858)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/04272014552D

 32 33  0  0  0  0  0  0  0  0999 V2000
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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
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M  END
>  <Mol_ID> (859)
860

>  <Formula> (859)
C22H30N4O6

>  <MolWeight> (859)
446.4968

>  <Cat> (859)
S7596

>  <Name> (859)
CAY10603

>  <Synonyms> (859)
N/A

>  <Target> (859)
HDAC

>  <Form> (859)
Free Base

>  <CAS> (859)
1045792-66-2

>  <URL> (859)
http://www.selleckchem.com/products/cay10603.html

$$$$
Piperlongumine.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (860)
861

>  <Formula> (860)
C17H19NO5

>  <MolWeight> (860)
317.33646

>  <Cat> (860)
S7551

>  <Name> (860)
Piperlongumine

>  <Synonyms> (860)
PPLGM

>  <Target> (860)
ROS,CRM

>  <Form> (860)
Free Base

>  <CAS> (860)
20069-09-4

>  <URL> (860)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/04272014552D

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Akt

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1418033-25-6

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http://www.selleckchem.com/products/lmk-235.html

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DNA/RNA Synthesis

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Free Base

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896705-16-1

>  <URL> (863)
http://www.selleckchem.com/products/bmh-21.html

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1395084-25-9

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http://www.selleckchem.com/products/ms436.html

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919973-83-4

>  <URL> (870)
http://www.selleckchem.com/products/of-1.html

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N/A

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PI3K

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Free Base

>  <CAS> (871)
955977-50-1

>  <URL> (871)
http://www.selleckchem.com/products/pi-3065.html

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NADPH oxidase

>  <Form> (872)
Free Base

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1218942-37-0

>  <URL> (872)
http://www.selleckchem.com/products/gkt137831.html

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188011-69-0

>  <URL> (873)
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>  <Form> (874)
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>  <CAS> (874)
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>  <URL> (874)
http://www.selleckchem.com/products/sd-208.html

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
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>  <URL> (875)
http://www.selleckchem.com/products/xen445.html

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>  <Target> (876)
S6 Kinase

>  <Form> (876)
Free Base

>  <CAS> (876)
1082949-68-5

>  <URL> (876)
http://www.selleckchem.com/products/ly2584702-tosylate.html

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Cysteine Protease

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Free Base

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117591-20-5

>  <URL> (877)
http://www.selleckchem.com/products/calpeptin.html

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>  <URL> (878)
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   13.4831    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5525    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.4528    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  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
>  <Mol_ID> (879)
880

>  <Formula> (879)
C23H35N5O2

>  <MolWeight> (879)
413.5563

>  <Cat> (879)
S7570

>  <Name> (879)
UNC0379

>  <Synonyms> (879)
N/A

>  <Target> (879)
Histone Methyltransferase

>  <Form> (879)
Free Base

>  <CAS> (879)
1620401-82-2

>  <URL> (879)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/04272014552D

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  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (880)
881

>  <Formula> (880)
C14H22Cl2N2

>  <MolWeight> (880)
289.24388

>  <Cat> (880)
S7574

>  <Name> (880)
GSK-LSD1 2HCl

>  <Synonyms> (880)
N/A

>  <Target> (880)
Histone Demethylase

>  <Form> (880)
Dihydrochloride

>  <CAS> (880)
1431368-48-7

>  <URL> (880)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/04272014552D

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 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (881)
882

>  <Formula> (881)
C31H38N6O2

>  <MolWeight> (881)
526.67242

>  <Cat> (881)
S7061

>  <Name> (881)
GSK126

>  <Synonyms> (881)
N/A

>  <Target> (881)
Histone Methyltransferase

>  <Form> (881)
Free Base

>  <CAS> (881)
1346574-57-9

>  <URL> (881)
http://www.selleckchem.com/products/gsk126.html

$$$$
EPZ015666.cdx
csChFnd80/04272014552D

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 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (882)
883

>  <Formula> (882)
C20H25N5O3

>  <MolWeight> (882)
383.4442

>  <Cat> (882)
S7748

>  <Name> (882)
EPZ015666

>  <Synonyms> (882)
N/A

>  <Target> (882)
Histone Methyltransferase

>  <Form> (882)
Free Base

>  <CAS> (882)
1616391-65-1

>  <URL> (882)
http://www.selleckchem.com/products/epz015666.html

$$$$
S-crizotinib.cdx
csChFnd80/04272014552D

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1448723-60-1

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http://www.selleckchem.com/products/um729.html

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>  <Target> (895)
MMP

>  <Form> (895)
Free Base

>  <CAS> (895)
154039-60-8

>  <URL> (895)
http://www.selleckchem.com/products/marimastat.html

$$$$
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N/A

>  <Target> (896)
mTOR

>  <Form> (896)
Free Base

>  <CAS> (896)
326914-06-1

>  <URL> (896)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
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ERK

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1435488-37-1

>  <URL> (897)
http://www.selleckchem.com/products/erk5-in-1.html

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (898)
218924-25-5

>  <URL> (898)
http://www.selleckchem.com/products/knk437.html

$$$$
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>  <Name> (899)
Pilaralisib (XL147)

>  <Synonyms> (899)
N/A

>  <Target> (899)
PI3K

>  <Form> (899)
Free Base

>  <CAS> (899)
934526-89-3

>  <URL> (899)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
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901

>  <Formula> (900)
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>  <MolWeight> (900)
556.40062

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S7751

>  <Name> (900)
VER155008

>  <Synonyms> (900)
C07

>  <Target> (900)
HSP (e.g. HSP90)

>  <Form> (900)
Free Base

>  <CAS> (900)
1134156-31-2

>  <URL> (900)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
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>  <Mol_ID> (901)
902

>  <Formula> (901)
C31H33FN6O3

>  <MolWeight> (901)
556.6305232

>  <Cat> (901)
S7799

>  <Name> (901)
Pexmetinib (ARRY-614)

>  <Synonyms> (901)
N/A

>  <Target> (901)
p38 MAPK

>  <Form> (901)
Free Base

>  <CAS> (901)
945614-12-0

>  <URL> (901)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/04272014552D

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Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (902)
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>  <Target> (902)
DNA/RNA Synthesis

>  <Form> (902)
trifluoroacetat

>  <CAS> (902)
1085412-37-8

>  <URL> (902)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

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>  <MolWeight> (903)
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>  <Cat> (903)
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>  <Name> (903)
GSK J1

>  <Synonyms> (903)
N/A

>  <Target> (903)
Histone Demethylase

>  <Form> (903)
Free Base

>  <CAS> (903)
1373422-53-7

>  <URL> (903)
http://www.selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
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>  <Target> (904)
HDAC

>  <Form> (904)
Free Base

>  <CAS> (904)
926259-99-6

>  <URL> (904)
http://www.selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
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>  <Formula> (905)
C26H28N8O

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S7318

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HTH-01-015

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N/A

>  <Target> (905)
AMPK

>  <Form> (905)
Free Base

>  <CAS> (905)
1613724-42-7

>  <URL> (905)
http://www.selleckchem.com/products/hth-01-015.html

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ERK

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869886-67-9

>  <URL> (906)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
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    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
 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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 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
 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 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 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 29  1  0  0  0  0
M  END
>  <Mol_ID> (907)
908

>  <Formula> (907)
C24H24N6O2S3

>  <MolWeight> (907)
524.68136

>  <Cat> (907)
S7753

>  <Name> (907)
BPTES

>  <Synonyms> (907)
N/A

>  <Target> (907)
Glutaminase

>  <Form> (907)
Free Base

>  <CAS> (907)
314045-39-1

>  <URL> (907)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/04272014552D

 30 34  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    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
    6.0622    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
    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 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
    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
   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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
 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
M  END
>  <Mol_ID> (908)
909

>  <Formula> (908)
C24H25N5O

>  <MolWeight> (908)
399.4882

>  <Cat> (908)
S7840

>  <Name> (908)
Dorsomorphin (Compound C)

>  <Synonyms> (908)
Compound C, BML-275

>  <Target> (908)
AMPK

>  <Form> (908)
Free Base

>  <CAS> (908)
866405-64-3

>  <URL> (908)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/04272014552D

 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
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    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> (909)
910

>  <Formula> (909)
C21H22O4

>  <MolWeight> (909)
338.39698

>  <Cat> (909)
S7828

>  <Name> (909)
Licochalcone A

>  <Synonyms> (909)
N/A

>  <Target> (909)
Estrogen/progestogen Receptor

>  <Form> (909)
Free Base

>  <CAS> (909)
58749-22-7

>  <URL> (909)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/04272014552D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
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    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
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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
  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 27  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
M  END
>  <Mol_ID> (910)
911

>  <Formula> (910)
C21H30O6

>  <MolWeight> (910)
378.4593

>  <Cat> (910)
S7445

>  <Name> (910)
E3330

>  <Synonyms> (910)
N/A

>  <Target> (910)
DNA/RNA Synthesis

>  <Form> (910)
Free Base

>  <CAS> (910)
136164-66-4

>  <URL> (910)
http://www.selleckchem.com/products/e3330.html

$$$$
CPI-169.cdx
csChFnd80/04272014552D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.2541    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3961    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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Histone Methyltransferase

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Free Base

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1450655-76-1

>  <URL> (911)
http://www.selleckchem.com/products/cpi-169.html

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Akt

>  <Form> (912)
Free Base

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305834-79-1

>  <URL> (912)
http://www.selleckchem.com/products/sc79.html

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MEK

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Free Base

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1207293-36-4

>  <URL> (913)
http://www.selleckchem.com/products/bi-847325.html

$$$$
AZD3839.cdx
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BACE

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Free Base

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1227163-84-9

>  <URL> (914)
http://www.selleckchem.com/products/azd3839.html

$$$$
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M  END
>  <Mol_ID> (915)
916

>  <Formula> (915)
C22H28FNa2O8P

>  <MolWeight> (915)
516.4046242

>  <Cat> (915)
S4028

>  <Name> (915)
Dexamethasone Sodium Phosphate

>  <Synonyms> (915)
N/A

>  <Target> (915)
IL Receptor

>  <Form> (915)
Disodium salt

>  <CAS> (915)
55203-24-2

>  <URL> (915)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (916)
917

>  <Formula> (916)
C21H14N2Na2O9S2

>  <MolWeight> (916)
548.4534

>  <Cat> (916)
S7884

>  <Name> (916)
AMI-1

>  <Synonyms> (916)
N/A

>  <Target> (916)
Histone Methyltransferase

>  <Form> (916)
disodium salt

>  <CAS> (916)
20324-87-2

>  <URL> (916)
http://www.selleckchem.com/products/ami-1.html

$$$$
G007-LK.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (917)
918

>  <Formula> (917)
C25H16ClN7O3S

>  <MolWeight> (917)
529.95764

>  <Cat> (917)
S7239

>  <Name> (917)
G007-LK

>  <Synonyms> (917)
N/A

>  <Target> (917)
PARP

>  <Form> (917)
Free Base

>  <CAS> (917)
1380672-07-0

>  <URL> (917)
http://www.selleckchem.com/products/g007-lk.html

$$$$
PF-4989216.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (918)
919

>  <Formula> (918)
C18H13FN6OS

>  <MolWeight> (918)
380.3988232

>  <Cat> (918)
S7675

>  <Name> (918)
PF-4989216

>  <Synonyms> (918)
N/A

>  <Target> (918)
PI3K

>  <Form> (918)
Free Base

>  <CAS> (918)
1276553-09-3

>  <URL> (918)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/04272014552D

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 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (919)
920

>  <Formula> (919)
C24H25F2N3O4

>  <MolWeight> (919)
457.4698064

>  <Cat> (919)
S7694

>  <Name> (919)
AZD8186

>  <Synonyms> (919)
N/A

>  <Target> (919)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (919)
Free Base

>  <CAS> (919)
1627494-13-6

>  <URL> (919)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/04272014552D

 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
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   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (920)
921

>  <Formula> (920)
C18H23N5NaO8P

>  <MolWeight> (920)
491.367451

>  <Cat> (920)
S7858

>  <Name> (920)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (920)
dbcAMP

>  <Target> (920)
PKA

>  <Form> (920)
sodium salt

>  <CAS> (920)
16980-89-5

>  <URL> (920)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
RTA 408.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (921)
922

>  <Formula> (921)
C33H44F2N2O3

>  <MolWeight> (921)
554.7108664

>  <Cat> (921)
S7672

>  <Name> (921)
Omaveloxolone (RTA-408)

>  <Synonyms> (921)
N/A

>  <Target> (921)
NF-¦ÊB

>  <Form> (921)
Free Base

>  <CAS> (921)
1474034-05-3

>  <URL> (921)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/04272014552D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (922)
923

>  <Formula> (922)
C10H10BrN5NaO6P

>  <MolWeight> (922)
430.083831

>  <Cat> (922)
S7857

>  <Name> (922)
8-Bromo-cAMP

>  <Synonyms> (922)
N/A

>  <Target> (922)
PKA

>  <Form> (922)
sodium salt

>  <CAS> (922)
76939-46-3

>  <URL> (922)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (923)
924

>  <Formula> (923)
C28H29Cl2N3OS

>  <MolWeight> (923)
526.52036

>  <Cat> (923)
S7779

>  <Name> (923)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (923)
N/A

>  <Target> (923)
Hedgehog/Smoothened

>  <Form> (923)
Hydrochloride

>  <CAS> (923)
912545-86-9

>  <URL> (923)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TH287.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (924)
925

>  <Formula> (924)
C11H10Cl2N4

>  <MolWeight> (924)
269.1299

>  <Cat> (924)
S7631

>  <Name> (924)
TH287

>  <Synonyms> (924)
N/A

>  <Target> (924)
MTH1

>  <Form> (924)
Free Base

>  <CAS> (924)
1609960-30-6

>  <URL> (924)
http://www.selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (925)
926

>  <Formula> (925)
C31H38N6O2

>  <MolWeight> (925)
526.67242

>  <Cat> (925)
S7804

>  <Name> (925)
GSK503

>  <Synonyms> (925)
N/A

>  <Target> (925)
Histone Methyltransferase

>  <Form> (925)
Free Base

>  <CAS> (925)
1346572-63-1

>  <URL> (925)
http://www.selleckchem.com/products/gsk503.html

$$$$
FLLL32.cdx
csChFnd80/04272014552D

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JAK

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>  <URL> (926)
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csChFnd80/04272014552D

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Bromodeoxyuridine (BrdU)

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N/A

>  <Target> (927)
DNA/RNA Synthesis

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Free Base

>  <CAS> (927)
59-14-3

>  <URL> (927)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/04272014552D

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GDC-0032

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RG7604

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PI3K

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Free Base

>  <CAS> (928)
1282512-48-4

>  <URL> (928)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/04272014552D

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930

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CPI-360

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>  <Target> (929)
Histone Methyltransferase

>  <Form> (929)
Free Base

>  <CAS> (929)
1802175-06-9

>  <URL> (929)
http://www.selleckchem.com/products/cpi-360.html

$$$$
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>  <Formula> (930)
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>  <Synonyms> (930)
N/A

>  <Target> (930)
Others

>  <Form> (930)
Free Base

>  <CAS> (930)
832115-62-5

>  <URL> (930)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
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1624602-30-7

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http://www.selleckchem.com/products/vr23.html

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Akt

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1616632-77-9

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http://www.selleck.cn/products/tic-10.html

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83280-65-3

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M  END
>  <Mol_ID> (949)
950

>  <Formula> (949)
C39H52N4O6

>  <MolWeight> (949)
672.85338

>  <Cat> (949)
S7673

>  <Name> (949)
L-685,458

>  <Synonyms> (949)
N/A

>  <Target> (949)
Gamma-secretase

>  <Form> (949)
Free Base

>  <CAS> (949)
292632-98-5

>  <URL> (949)
http://www.selleckchem.com/products/l-685-458.html

$$$$
ASP015K.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (950)
951

>  <Formula> (950)
C18H22N4O2

>  <MolWeight> (950)
326.39288

>  <Cat> (950)
S7650

>  <Name> (950)
Peficitinib (ASP015K, JNJ-54781532)

>  <Synonyms> (950)
N/A

>  <Target> (950)
JAK

>  <Form> (950)
Free Base

>  <CAS> (950)
944118-01-8

>  <URL> (950)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Spautin-1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (951)
952

>  <Formula> (951)
C15H11F2N3

>  <MolWeight> (951)
271.2647464

>  <Cat> (951)
S7888

>  <Name> (951)
Spautin-1

>  <Synonyms> (951)
N/A

>  <Target> (951)
Autophagy

>  <Form> (951)
Free Base

>  <CAS> (951)
1262888-28-7

>  <URL> (951)
http://www.selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/04272014552D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (952)
953

>  <Formula> (952)
C26H20ClN3O5

>  <MolWeight> (952)
489.9071

>  <Cat> (952)
S7898

>  <Name> (952)
GSK621

>  <Synonyms> (952)
N/A

>  <Target> (952)
AMPK

>  <Form> (952)
Free Base

>  <CAS> (952)
1346607-05-3

>  <URL> (952)
http://www.selleckchem.com/products/gsk621.html

$$$$
6-Thio-dG.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (953)
954

>  <Formula> (953)
C10H13N5O3S

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S7757

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6-Thio-dG

>  <Synonyms> (953)
N/A

>  <Target> (953)
DNA/RNA Synthesis

>  <Form> (953)
Free Base

>  <CAS> (953)
789-61-7

>  <URL> (953)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
ORY-1001.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (954)
955

>  <Formula> (954)
C15H24Cl2N2

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>  <Cat> (954)
S7795

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ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (954)
N/A

>  <Target> (954)
Histone Demethylase

>  <Form> (954)
Dihydrochloride

>  <CAS> (954)
1431326-61-2

>  <URL> (954)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
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>  <Mol_ID> (955)
956

>  <Formula> (955)
C18H19F3N6O

>  <MolWeight> (955)
392.3782696

>  <Cat> (955)
S7541

>  <Name> (955)
Decernotinib (VX-509)

>  <Synonyms> (955)
N/A

>  <Target> (955)
JAK

>  <Form> (955)
Free Base

>  <CAS> (955)
944842-54-0

>  <URL> (955)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (956)
957

>  <Formula> (956)
C24H20Cl2FN5O2

>  <MolWeight> (956)
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>  <Cat> (956)
S7709

>  <Name> (956)
VX-11e

>  <Synonyms> (956)
VTX-11e, Vertex-11e

>  <Target> (956)
ERK

>  <Form> (956)
Free Base

>  <CAS> (956)
896720-20-0

>  <URL> (956)
http://www.selleckchem.com/products/vx-11e.html

$$$$
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csChFnd80/04272014552D

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958

>  <Formula> (957)
C13H14N6O

>  <MolWeight> (957)
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>  <Cat> (957)
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>  <Name> (957)
Voxtalisib (XL765, SAR245409)

>  <Synonyms> (957)
N/A

>  <Target> (957)
PI3K

>  <Form> (957)
Free Base

>  <CAS> (957)
934493-76-2

>  <URL> (957)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
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431898-65-6

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PARP

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1419949-20-4

>  <URL> (960)
http://www.selleckchem.com/products/nvp-tnks656.html

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1627709-94-7

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M  END
>  <Mol_ID> (963)
964

>  <Formula> (963)
C15H23ClFN3O4S

>  <MolWeight> (963)
395.8772232

>  <Cat> (963)
S7995

>  <Name> (963)
Ripasudil (K-115)

>  <Synonyms> (963)
N/A

>  <Target> (963)
ROCK

>  <Form> (963)
Hydrochloride dihydrate

>  <CAS> (963)
887375-67-9

>  <URL> (963)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/04272014552D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (964)
965

>  <Formula> (964)
C7H12N2S2

>  <MolWeight> (964)
188.31358

>  <Cat> (964)
S7947

>  <Name> (964)
PX-12

>  <Synonyms> (964)
N/A

>  <Target> (964)
Thioredoxin

>  <Form> (964)
Free Base

>  <CAS> (964)
141400-58-0

>  <URL> (964)
http://www.selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/04272014552D

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    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (965)
966

>  <Formula> (965)
C16H18N4O2

>  <MolWeight> (965)
298.33972

>  <Cat> (965)
S7832

>  <Name> (965)
SGC707

>  <Synonyms> (965)
N/A

>  <Target> (965)
Histone Methyltransferase

>  <Form> (965)
Free Base

>  <CAS> (965)
1687736-54-4

>  <URL> (965)
http://www.selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (966)
967

>  <Formula> (966)
C12H15N3O4

>  <MolWeight> (966)
265.2652

>  <Cat> (966)
S8106

>  <Name> (966)
NSC59984

>  <Synonyms> (966)
N/A

>  <Target> (966)
p53

>  <Form> (966)
Free Base

>  <CAS> (966)
803647-40-7

>  <URL> (966)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/04272014552D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (967)
968

>  <Formula> (967)
C21H28FN3O7

>  <MolWeight> (967)
453.4613232

>  <Cat> (967)
S8102

>  <Name> (967)
Z-VAD(OH)-FMK

>  <Synonyms> (967)
N/A

>  <Target> (967)
Caspase

>  <Form> (967)
Free Base

>  <CAS> (967)
161401-82-7

>  <URL> (967)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/04272014552D

 23 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (968)
969

>  <Formula> (968)
C13H14N8O2

>  <MolWeight> (968)
314.30266

>  <Cat> (968)
S8138

>  <Name> (968)
Molidustat(BAY 85-3934)

>  <Synonyms> (968)
N/A

>  <Target> (968)
HIF

>  <Form> (968)
Free Base

>  <CAS> (968)
1154028-82-6

>  <URL> (968)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (969)
970

>  <Formula> (969)
C26H24N6O2

>  <MolWeight> (969)
452.50776

>  <Cat> (969)
S7936

>  <Name> (969)
KD025 (SLx-2119)

>  <Synonyms> (969)
N/A

>  <Target> (969)
ROCK

>  <Form> (969)
Free Base

>  <CAS> (969)
911417-87-3

>  <URL> (969)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
Mirin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (970)
971

>  <Formula> (970)
C10H8N2O2S

>  <MolWeight> (970)
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>  <Cat> (970)
S8096

>  <Name> (970)
Mirin

>  <Synonyms> (970)
N/A

>  <Target> (970)
ATM/ATR

>  <Form> (970)
Free Base

>  <CAS> (970)
1198097-97-0

>  <URL> (970)
http://www.selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (971)
972

>  <Formula> (971)
C23H30Cl2N2O2

>  <MolWeight> (971)
437.4025

>  <Cat> (971)
S7796

>  <Name> (971)
GSK2879552 2HCl

>  <Synonyms> (971)
N/A

>  <Target> (971)
Histone Demethylase

>  <Form> (971)
Dihydrochloride

>  <CAS> (971)
1401966-69-5

>  <URL> (971)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (972)
973

>  <Formula> (972)
C26H25F2N3O6

>  <MolWeight> (972)
513.4900064

>  <Cat> (972)
S7311

>  <Name> (972)
Q-VD-Oph

>  <Synonyms> (972)
N/A

>  <Target> (972)
Caspase

>  <Form> (972)
Free Base

>  <CAS> (972)
1135695-98-5

>  <URL> (972)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
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http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/04272014552D

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HIF

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960539-70-2

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

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MS023.cdx
csChFnd80/04272014552D

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Histone Methyltransferase

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Free Base

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1831110-54-3

>  <URL> (975)
http://www.selleckchem.com/products/ms023.html

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CC-223.cdx
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mTOR

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Free Base

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1228013-30-6

>  <URL> (976)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
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>  <Mol_ID> (977)
978

>  <Formula> (977)
C30H28N6O6S4

>  <MolWeight> (977)
696.83992

>  <Cat> (977)
S8068

>  <Name> (977)
Chaetocin

>  <Synonyms> (977)
N/A

>  <Target> (977)
Histone Methyltransferase

>  <Form> (977)
Free Base

>  <CAS> (977)
28097-03-2

>  <URL> (977)
http://www.selleckchem.com/products/chaetocin.html

$$$$
LJH685.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (978)
979

>  <Formula> (978)
C22H21F2N3O

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S7870

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LJH685

>  <Synonyms> (978)
N/A

>  <Target> (978)
S6 Kinase

>  <Form> (978)
Free Base

>  <CAS> (978)
1627710-50-2

>  <URL> (978)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
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>  <Mol_ID> (979)
980

>  <Formula> (979)
C18H16Cl2F2N4O2

>  <MolWeight> (979)
429.2480464

>  <Cat> (979)
S7492

>  <Name> (979)
Uprosertib (GSK2141795)

>  <Synonyms> (979)
GSK795

>  <Target> (979)
Akt

>  <Form> (979)
Free Base

>  <CAS> (979)
1047634-65-0

>  <URL> (979)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (980)
981

>  <Formula> (980)
C19H19ClN4O3

>  <MolWeight> (980)
386.83216

>  <Cat> (980)
S8178

>  <Name> (980)
Wnt agonist 1

>  <Synonyms> (980)
N/A

>  <Target> (980)
Wnt/beta-catenin

>  <Form> (980)
Hydrochloride

>  <CAS> (980)
853220-52-7(free-base)

>  <URL> (980)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (981)
982

>  <Formula> (981)
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>  <MolWeight> (981)
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VPS34-IN1

>  <Synonyms> (981)
Vps34-IN-1

>  <Target> (981)
PI3K

>  <Form> (981)
Free Base

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1383716-33-3

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M  END
>  <Mol_ID> (985)
986

>  <Formula> (985)
C29H37ClN4O3

>  <MolWeight> (985)
525.08208

>  <Cat> (985)
S8180

>  <Name> (985)
PF-CBP1 HCL

>  <Synonyms> (985)
N/A

>  <Target> (985)
Epigenetic Reader Domain

>  <Form> (985)
Hydrochloride

>  <URL> (985)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
LTX-315.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (986)
987

>  <Formula> (986)
C78H106N18O9

>  <MolWeight> (986)
1439.79144

>  <Cat> (986)
S8199

>  <Name> (986)
LTX-315

>  <Synonyms> (986)
Oncopore

>  <Target> (986)
Others

>  <Form> (986)
Free Base

>  <CAS> (986)
1345407-05-7

>  <URL> (986)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/04272014552D

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   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    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
  1  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (987)
988

>  <Formula> (987)
C22H28N4O2

>  <MolWeight> (987)
380.48332

>  <Cat> (987)
S8111

>  <Name> (987)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (987)
EPZ015866, GSK3203591

>  <Target> (987)
Histone Methyltransferase

>  <Form> (987)
Free Base

>  <CAS> (987)
1616391-87-7

>  <URL> (987)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Halofuginone.cdx
csChFnd80/04272014552D

 24 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
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  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
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (988)
989

>  <Formula> (988)
C16H17BrClN3O3

>  <MolWeight> (988)
414.68148

>  <Cat> (988)
S8144

>  <Name> (988)
Halofuginone

>  <Synonyms> (988)
N/A

>  <Target> (988)
Others

>  <Form> (988)
Free Base

>  <CAS> (988)
55837-20-2

>  <URL> (988)
http://www.selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
csChFnd80/04272014552D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    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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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (989)
990

>  <Formula> (989)
C23H25ClN2O

>  <MolWeight> (989)
380.9104

>  <Cat> (989)
S8209

>  <Name> (989)
HLCL-61 hydrochloride

>  <Synonyms> (989)
HLCL61

>  <Target> (989)
Histone Methyltransferase

>  <Form> (989)
Hydrochloride

>  <CAS> (989)
1158279-20-9

>  <URL> (989)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/04272014552D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 12  7  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (990)
991

>  <Formula> (990)
C22H22F3N3O3S2

>  <MolWeight> (990)
497.5535896

>  <Cat> (990)
S7835

>  <Name> (990)
I-BRD9 (GSK602)

>  <Synonyms> (990)
GSK602

>  <Target> (990)
Epigenetic Reader Domain

>  <Form> (990)
Free Base

>  <CAS> (990)
1714146-59-4

>  <URL> (990)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/04272014552D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (991)
992

>  <Formula> (991)
C17H17N7

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>  <Formula> (996)
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Pluripotin (SC1)

>  <Synonyms> (996)
N/A

>  <Target> (996)
ERK

>  <Form> (996)
Free Base

>  <CAS> (996)
839707-37-8

>  <URL> (996)
http://www.selleckchem.com/products/pluripotin-sc1.html

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PRI-724

>  <Synonyms> (997)
N/A

>  <Target> (997)
Wnt/beta-catenin

>  <Form> (997)
Free Base

>  <CAS> (997)
847591-62-2

>  <URL> (997)
http://www.selleckchem.com/products/pri-724.html

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PLX7904.cdx
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>  <Mol_ID> (998)
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>  <Cat> (998)
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Raf

>  <Form> (998)
Free Base

>  <CAS> (998)
1393465-84-3

>  <URL> (998)
http://www.selleckchem.com/products/plx7904.html

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>  <Mol_ID> (999)
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>  <Formula> (999)
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>  <Synonyms> (999)
N/A

>  <Target> (999)
DNA/RNA Synthesis

>  <Form> (999)
Free Base

>  <CAS> (999)
14892-97-8

>  <URL> (999)
http://www.selleckchem.com/products/scr7.html

$$$$
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xHCl
M  END
>  <Mol_ID> (1,000)
1001

>  <Formula> (1,000)
C26H36N6O2R

>  <MolWeight> (1,000)
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>  <Cat> (1,000)
S7948

>  <Name> (1,000)
MRT67307 HCl

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
I¦ÊB/IKK

>  <Form> (1,000)
hydrochloride

>  <CAS> (1,000)
1190378-57-4 (free-base)

>  <URL> (1,000)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/04272014552D

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A   33
XHCl
M  END
>  <Mol_ID> (1,001)
1002

>  <Formula> (1,001)
C25H34N6OR

>  <MolWeight> (1,001)
434.57706

>  <Cat> (1,001)
S7949

>  <Name> (1,001)
MRT68921 HCl

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Autophagy

>  <Form> (1,001)
hydrochloride

>  <CAS> (1,001)
1190379-70-4 (free base)

>  <URL> (1,001)
http://www.selleckchem.com/products/mrt68921.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,002)
1003

>  <Formula> (1,002)
C20H22N2O7S

>  <MolWeight> (1,002)
434.46288

>  <Cat> (1,002)
S8136

>  <Name> (1,002)
Sivelestat (ONO-5046)

>  <Synonyms> (1,002)
ONO5046, LY544349, EI546

>  <Target> (1,002)
Serine Protease

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
127373-66-4

>  <URL> (1,002)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
BI-7273.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,003)
1004

>  <Formula> (1,003)
C20H23N3O3

>  <MolWeight> (1,003)
353.41492

>  <Cat> (1,003)
S8179

>  <Name> (1,003)
BI-7273

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Epigenetic Reader Domain

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
1883429-21-7

>  <URL> (1,003)
http://www.selleckchem.com/products/bi-7273.html

$$$$
MI-136.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,004)
1005

>  <Formula> (1,004)
C23H21F3N6S

>  <MolWeight> (1,004)
470.5132496

>  <Cat> (1,004)
S7815

>  <Name> (1,004)
MI-136

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Androgen Receptor

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
1628316-74-4

>  <URL> (1,004)
http://www.selleckchem.com/products/mi-136.html

$$$$
A-366.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,005)
1006

>  <Formula> (1,005)
C19H27N3O2

>  <MolWeight> (1,005)
329.43658

>  <Cat> (1,005)
S7572

>  <Name> (1,005)
A-366

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Histone Methyltransferase

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
1527503-11-2

>  <URL> (1,005)
http://www.selleckchem.com/products/a-366.html

$$$$
GSK2292767.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,006)
1007

>  <Formula> (1,006)
C24H28N6O5S

>  <MolWeight> (1,006)
512.58132

>  <Cat> (1,006)
S7938

>  <Name> (1,006)
GSK2292767

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
PI3K

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
1254036-66-2

>  <URL> (1,006)
http://www.selleckchem.com/products/gsk2292767.html

$$$$
NQDI-1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,007)
1008

>  <Formula> (1,007)
C19H13NO4

>  <MolWeight> (1,007)
319.31082

>  <Cat> (1,007)
S8289

>  <Name> (1,007)
NQDI-1

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Caspase

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
175026-96-7

>  <URL> (1,007)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/04272014552D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,008)
1009

>  <Formula> (1,008)
C11H14N4O4

>  <MolWeight> (1,008)
266.25326

>  <Cat> (1,008)
S8095

>  <Name> (1,008)
Tubercidin

>  <Synonyms> (1,008)
7-deaza-adenosine

>  <Target> (1,008)
DNA/RNA Synthesis

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
69-33-0

>  <URL> (1,008)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4606 Glutathione.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,009)
1010

>  <Formula> (1,009)
C10H17N3O6S

>  <MolWeight> (1,009)
307.32348

>  <Cat> (1,009)
S4606

>  <Name> (1,009)
Glutathione

>  <Synonyms> (1,009)
Isethion, Glutathion, Tathion

>  <Target> (1,009)
Others

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
70-18-8

>  <URL> (1,009)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,010)
1011

>  <Formula> (1,010)
C15H15NO5S2

>  <MolWeight> (1,010)
353.4133

>  <Cat> (1,010)
S8280

>  <Name> (1,010)
IMR-1

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
Gamma-secretase

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
310456-65-6

>  <URL> (1,010)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,011)
1012

>  <Formula> (1,011)
C21H22N4O2

>  <MolWeight> (1,011)
362.42498

>  <Cat> (1,011)
S8248

>  <Name> (1,011)
IQ-1

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Wnt/beta-catenin

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
331001-62-8

>  <URL> (1,011)
http://www.selleckchem.com/products/iq-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,012)
1013

>  <Formula> (1,012)
C22H30N6O4S

>  <MolWeight> (1,012)
474.5764

>  <Cat> (1,012)
S4684

>  <Name> (1,012)
Sildenafil

>  <Synonyms> (1,012)
Revatio, UK-92480, Viagra

>  <Target> (1,012)
PDE

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
139755-83-2

>  <URL> (1,012)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,013)
1014

>  <Formula> (1,013)
C29H50O2

>  <MolWeight> (1,013)
430.7061

>  <Cat> (1,013)
S4686

>  <Name> (1,013)
Vitamin E

>  <Synonyms> (1,013)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,013)
COX,VEGFR

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
21590

>  <URL> (1,013)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,014)
1015

>  <Formula> (1,014)
C26H27F4N3O7

>  <MolWeight> (1,014)
569.5020928

>  <Cat> (1,014)
S7775

>  <Name> (1,014)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,014)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,014)
Caspase

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
254750-02-2

>  <URL> (1,014)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,015)
1016

>  <Formula> (1,015)
C15H10O4

>  <MolWeight> (1,015)
254.2375

>  <Cat> (1,015)
S8319

>  <Name> (1,015)
7,8-Dihydroxyflavone

>  <Synonyms> (1,015)
7,8-DHF

>  <Target> (1,015)
Trk receptor

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
38183-03-8

>  <URL> (1,015)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,016)
1017

>  <Formula> (1,016)
C26H28N4O4S

>  <MolWeight> (1,016)
492.58992

>  <Cat> (1,016)
S7625

>  <Name> (1,016)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,016)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,016)
PARP

>  <Form> (1,016)
4-?methylbenzen

>  <CAS> (1,016)
1038915-73-9

>  <URL> (1,016)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,017)
1018

>  <Formula> (1,017)
C13H7Cl2N3O

>  <MolWeight> (1,017)
292.12018

>  <Cat> (1,017)
S8323

>  <Name> (1,017)
ITSA-1 (ITSA1)

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
HDAC

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
200626-61-5

>  <URL> (1,017)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,018)
1019

>  <Formula> (1,018)
C23H26N4O3

>  <MolWeight> (1,018)
406.47754

>  <Cat> (1,018)
S8322

>  <Name> (1,018)
LY3023414

>  <Synonyms> (1,018)
GTPL8918

>  <Target> (1,018)
Akt

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
1386874-06-1

>  <URL> (1,018)
http://www.selleckchem.com/products/ly3023414.html

$$$$
S4706 Eugenol.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,019)
1020

>  <Formula> (1,019)
C10H12O2

>  <MolWeight> (1,019)
164.20108

>  <Cat> (1,019)
S4706

>  <Name> (1,019)
Eugenol

>  <Synonyms> (1,019)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,019)
Others

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
97-53-0

>  <URL> (1,019)
http://www.selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,020)
1021

>  <Formula> (1,020)
C28H50N4O7

>  <MolWeight> (1,020)
554.7192

>  <Cat> (1,020)
S7038

>  <Name> (1,020)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Proteasome

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
134381-21-8

>  <URL> (1,020)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/04272014552D

  1  0  0  0  0  0  0  0  0  0999 V2000
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A    1
No structure
M  END
>  <Mol_ID> (1,021)
1022

>  <Formula> (1,021)
R

>  <Cat> (1,021)
S7377

>  <Name> (1,021)
Aprotinin

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Serine Protease

>  <CAS> (1,021)
9087-70-1

>  <URL> (1,021)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,022)
1023

>  <Formula> (1,022)
C19H18F5N5O5S

>  <MolWeight> (1,022)
523.433736

>  <Cat> (1,022)
S8173

>  <Name> (1,022)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,022)
MK-8931

>  <Target> (1,022)
BACE

>  <Form> (1,022)
Trifluoroacetat

>  <CAS> (1,022)
1286770-55-5(free base)

>  <URL> (1,022)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,023)
1024

>  <Formula> (1,023)
C11H11N3O3S

>  <MolWeight> (1,023)
265.28834

>  <Cat> (1,023)
S8326

>  <Name> (1,023)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
DNA/RNA Synthesis

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
482333-74-4

>  <URL> (1,023)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,024)
1025

>  <Formula> (1,024)
C9H15NO3

>  <MolWeight> (1,024)
185.2203

>  <Cat> (1,024)
S7723

>  <Name> (1,024)
PRIMA-1

>  <Synonyms> (1,024)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,024)
p53

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
5608-24-2

>  <URL> (1,024)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,025)
1026

>  <Formula> (1,025)
C28H29ClN4O3

>  <MolWeight> (1,025)
505.00786

>  <Cat> (1,025)
S7663

>  <Name> (1,025)
LY333531 HCl

>  <Synonyms> (1,025)
Ruboxistaurin

>  <Target> (1,025)
PKC

>  <Form> (1,025)
hydrochloride

>  <CAS> (1,025)
169939-93-9

>  <URL> (1,025)
http://www.selleckchem.com/products/ly333531.html

$$$$
Melphalan.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,026)
1027

>  <Formula> (1,026)
C13H18Cl2N2O2

>  <MolWeight> (1,026)
305.20022

>  <Cat> (1,026)
S8266

>  <Name> (1,026)
Melphalan

>  <Synonyms> (1,026)
Alkeran, Sarcolysin, L-PAM

>  <Target> (1,026)
Others

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
148-82-3

>  <URL> (1,026)
http://www.selleckchem.com/products/melphalan.html

$$$$
SIS3.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,027)
1028

>  <Formula> (1,027)
C28H28ClN3O3

>  <MolWeight> (1,027)
489.99322

>  <Cat> (1,027)
S7959

>  <Name> (1,027)
SIS3 HCl

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
TGF-beta/Smad

>  <Form> (1,027)
hydrochloride

>  <CAS> (1,027)
521984-48-5

>  <URL> (1,027)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,028)
1029

>  <Formula> (1,028)
C24H24F5N5O

>  <MolWeight> (1,028)
493.472276

>  <Cat> (1,028)
S8200

>  <Name> (1,028)
MK-4101

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Hedgehog/Smoothened

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
935273-79-3

>  <URL> (1,028)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/04272014552D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,029)
1030

>  <Formula> (1,029)
C12H15N2O11V

>  <MolWeight> (1,029)
414.1958

>  <Cat> (1,029)
S8174

>  <Name> (1,029)
VO-Ohpic trihydrate

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Others

>  <Form> (1,029)
trihydrate

>  <CAS> (1,029)
476310-60-8

>  <URL> (1,029)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/04272014552D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,030)
1031

>  <Formula> (1,030)
C8H12O4

>  <MolWeight> (1,030)
172.17848

>  <Cat> (1,030)
S4712

>  <Name> (1,030)
Diethylmaleate

>  <Target> (1,030)
Others

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
141-05-9

>  <URL> (1,030)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,031)
1032

>  <Formula> (1,031)
C20H23N3O3

>  <MolWeight> (1,031)
353.41492

>  <Cat> (1,031)
S8113

>  <Name> (1,031)
BI-9564

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Epigenetic Reader Domain

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
1883429-22-8

>  <URL> (1,031)
http://www.selleckchem.com/products/bi-9564.html

$$$$
Shikonin.cdx
csChFnd80/04272014552D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,032)
1033

>  <Formula> (1,032)
C16H16O5

>  <MolWeight> (1,032)
288.29524

>  <Cat> (1,032)
S8279

>  <Name> (1,032)
Shikonin

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
Others

>  <Form> (1,032)
Free Base

>  <CAS> (1,032)
517-89-5

>  <URL> (1,032)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/04272014552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1956356-56-1

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1620576-64-8

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M  END
>  <Mol_ID> (1,037)
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>  <Formula> (1,037)
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>  <MolWeight> (1,037)
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>  <Cat> (1,037)
S8118

>  <Name> (1,037)
RHPS 4 methosulfate

>  <Synonyms> (1,037)
NSC714187

>  <Target> (1,037)
Telomerase

>  <Form> (1,037)
methyl sulfate

>  <CAS> (1,037)
390362-78-4

>  <URL> (1,037)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
BMS-911543.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,038)
1039

>  <Formula> (1,038)
C23H28N8O

>  <MolWeight> (1,038)
432.52142

>  <Cat> (1,038)
S7144

>  <Name> (1,038)
BMS-911543

>  <Synonyms> (1,038)
N/A

>  <Target> (1,038)
JAK

>  <Form> (1,038)
Free Base

>  <CAS> (1,038)
1271022-90-2

>  <URL> (1,038)
http://www.selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,039)
1040

>  <Formula> (1,039)
C36H42N6O

>  <MolWeight> (1,039)
574.75828

>  <Cat> (1,039)
S7575

>  <Name> (1,039)
LLY-507

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Histone Methyltransferase

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
1793053-37-8

>  <URL> (1,039)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,040)
1041

>  <Formula> (1,040)
C23H22O6

>  <MolWeight> (1,040)
394.41718

>  <Cat> (1,040)
S8132

>  <Name> (1,040)
Deguelin

>  <Synonyms> (1,040)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,040)
Akt

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
522-17-8

>  <URL> (1,040)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/04272014552D

 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
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    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
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   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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  5  7  1  0  0  0  0
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  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 17 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
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 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1042

>  <Formula> (1,041)
C26H40O5

>  <MolWeight> (1,041)
432.5928

>  <Cat> (1,041)
S4709

>  <Name> (1,041)
Latanoprost

>  <Synonyms> (1,041)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,041)
GPR

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
130209-82-4

>  <URL> (1,041)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/04272014552D

 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
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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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  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
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  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
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 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> (1,042)
1043

>  <Formula> (1,042)
C15H14O6

>  <MolWeight> (1,042)
290.26806

>  <Cat> (1,042)
S3974

>  <Name> (1,042)
(+)-Catechin hydrate

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Others

>  <Form> (1,042)
hydrate 

>  <CAS> (1,042)
225937-10-0

>  <URL> (1,042)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/04272014552D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    3.6373    1.4000    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  2  1  0  0  0  0
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 10 12  2  0  0  0  0
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 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
1044

>  <Formula> (1,043)
C18H20ClN5O4S

>  <MolWeight> (1,043)
437.9005

>  <Cat> (1,043)
S7518

>  <Name> (1,043)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Topoisomerase

>  <Form> (1,043)
hydrochloride

>  <CAS> (1,043)
175519-16-1

>  <URL> (1,043)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
CPI-637.cdx
csChFnd80/04272014552D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  1  0  0  0  0
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M  END
>  <Mol_ID> (1,044)
1045

>  <Formula> (1,044)
C22H22N6O

>  <MolWeight> (1,044)
386.44968

>  <Cat> (1,044)
S8190

>  <Name> (1,044)
CPI-637

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Epigenetic Reader Domain

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
1884712-47-3

>  <URL> (1,044)
http://www.selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/04272014552D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,045)
C19H20F2N4O4

>  <MolWeight> (1,045)
406.3833064

>  <Cat> (1,045)
S8125

>  <Name> (1,045)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
p38 MAPK

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
449811-01-2

>  <URL> (1,045)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,046)
1047

>  <Formula> (1,046)
C15H20O2

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232.3181

>  <Cat> (1,046)
S8318

>  <Name> (1,046)
Alantolactone

>  <Synonyms> (1,046)
helenin, helenine, Eupatal

>  <Target> (1,046)
Others

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
546-43-0

>  <URL> (1,046)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,047)
1048

>  <Formula> (1,047)
C14H14N4O3

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286.28596

>  <Cat> (1,047)
S8320

>  <Name> (1,047)
SKL2001

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Wnt/beta-catenin

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
909089-13-0

>  <URL> (1,047)
http://www.selleckchem.com/products/skl2001.html

$$$$
OICR-9429.cdx
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>  <Mol_ID> (1,048)
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>  <Formula> (1,048)
C29H32F3N5O3

>  <MolWeight> (1,048)
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>  <Cat> (1,048)
S7833

>  <Name> (1,048)
OICR-9429

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Histone Methyltransferase

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
1801787-56-3

>  <URL> (1,048)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
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M  END
>  <Mol_ID> (1,049)
1050

>  <Formula> (1,049)
C27H33F3N4O3

>  <MolWeight> (1,049)
518.5711296

>  <Cat> (1,049)
S8353

>  <Name> (1,049)
CPI-1205

>  <Synonyms> (1,049)
CPI 1205, CPI1205

>  <Target> (1,049)
Histone Methyltransferase

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
1621862-70-1

>  <URL> (1,049)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
GSK269962.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,050)
1051

>  <Formula> (1,050)
C29H31ClN8O5

>  <MolWeight> (1,050)
607.06004

>  <Cat> (1,050)
S7687

>  <Name> (1,050)
GSK269962 HCl

>  <Synonyms> (1,050)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (1,050)
ROCK

>  <Form> (1,050)
hydrochloride

>  <CAS> (1,050)
850664-21-0(free base)

>  <URL> (1,050)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,051)
1052

>  <Formula> (1,051)
C16H14BrNO5S

>  <MolWeight> (1,051)
412.25506

>  <Cat> (1,051)
S8228

>  <Name> (1,051)
NT157

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
IGF-1R

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
1384426-12-3

>  <URL> (1,051)
http://www.selleckchem.com/products/nt157.html

$$$$
Rbin-1.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,052)
1053

>  <Formula> (1,052)
C13H12N4S

>  <MolWeight> (1,052)
256.32618

>  <Cat> (1,052)
S8376

>  <Name> (1,052)
Rbin-1

>  <Synonyms> (1,052)
ribozinoindole-1

>  <Target> (1,052)
DNA/RNA Synthesis

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
328023-11-6

>  <URL> (1,052)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,053)
1054

>  <Formula> (1,053)
C14H24Cl2N4O2

>  <MolWeight> (1,053)
351.27196

>  <Cat> (1,053)
S8370

>  <Name> (1,053)
BGP-15 2HCl

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
PARP

>  <Form> (1,053)
dihydrochloride

>  <CAS> (1,053)
66611-37-8

>  <URL> (1,053)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/04272014552D

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   10.9119    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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 10  6  1  0  0  0  0
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  8 12  2  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
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 17 23  1  0  0  0  0
 14 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1055

>  <Formula> (1,054)
C17H9Cl2N3O2

>  <MolWeight> (1,054)
358.17826

>  <Cat> (1,054)
S8249

>  <Name> (1,054)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,054)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,054)
Hedgehog/Smoothened

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
302803-72-1

>  <URL> (1,054)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
CPI-455.cdx
csChFnd80/04272014552D

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  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 10 21  3  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1056

>  <Formula> (1,055)
C16H15ClN4O

>  <MolWeight> (1,055)
314.7695

>  <Cat> (1,055)
S8287

>  <Name> (1,055)
CPI-455 HCl

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Histone Demethylase

>  <Form> (1,055)
hydrochloride

>  <CAS> (1,055)
1628208-23-0(free base)

>  <URL> (1,055)
http://www.selleckchem.com/products/cpi-455.html

$$$$
GDC-0084.cdx
csChFnd80/04272014552D

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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
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 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
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 10 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1057

>  <Formula> (1,056)
C18H22N8O2

>  <MolWeight> (1,056)
382.41968

>  <Cat> (1,056)
S8163

>  <Name> (1,056)
GDC-0084

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
PI3K

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
1382979-44-3

>  <URL> (1,056)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/04272014552D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,057)
1058

>  <Formula> (1,057)
C19H31N3O6

>  <MolWeight> (1,057)
397.46594

>  <Cat> (1,057)
S7420

>  <Name> (1,057)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,057)
Cathepsin B Inhibitor IV

>  <Target> (1,057)
Cysteine Protease

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
147859-80-1

>  <URL> (1,057)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
UNC3866.cdx
csChFnd80/04272014552D

 57 58  0  0  0  0  0  0  0  0999 V2000
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Histone Methyltransferase

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1872382-47-2

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http://www.selleckchem.com/products/unc3866.html

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828934-41-4

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DNA-PK

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1228013-15-7

>  <URL> (1,060)
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mTOR

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1429639-50-8

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Apoptozole

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Apoptosis Activator VII

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HSP

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Free Base

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1054543-47-3

>  <URL> (1,062)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/04272014552D

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XMU-MP-1

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>  <Target> (1,063)
Hippo pathway

>  <Form> (1,063)
Free Base

>  <URL> (1,063)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,064)
1065

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>  <Cat> (1,064)
S7935

>  <Name> (1,064)
Y-39983 HCl

>  <Synonyms> (1,064)
Y-33075 HCl

>  <Target> (1,064)
ROCK

>  <Form> (1,064)
dihydrochloride

>  <CAS> (1,064)
173897-44-4

>  <URL> (1,064)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/04272014552D

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p53

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Free Base

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5291-32-7

>  <URL> (1,065)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/04272014552D

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MS049

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Histone Methyltransferase

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dihydrochloride

>  <CAS> (1,066)
1502816-23-0(free base)

>  <URL> (1,066)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
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CeMMEC1 HCl

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DNA/RNA Synthesis

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hydrochloride

>  <CAS> (1,067)
440662-09-9(free base)

>  <URL> (1,067)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/04272014552D

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C21H20N2O3S

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ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
ROCK

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
557782-81-7

>  <URL> (1,068)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,069)
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>  <MolWeight> (1,069)
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>  <Synonyms> (1,069)
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BACE

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
1383982-64-6

>  <URL> (1,069)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
SRT2183.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,070)
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>  <Formula> (1,070)
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SRT2183

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Sirtuin

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
1001908-89-9

>  <URL> (1,070)
http://www.selleckchem.com/products/srt2183.html

$$$$
UNC0638.cdx
csChFnd80/04272014552D

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Histone Methyltransferase

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1255580-76-7

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1254036-71-9

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24276-84-4

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1421438-81-4

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M  END
>  <Mol_ID> (1,075)
1076

>  <Formula> (1,075)
C25H40Cl2N4O3

>  <MolWeight> (1,075)
515.5161

>  <Cat> (1,075)
S7820

>  <Name> (1,075)
EPZ020411 2HCl

>  <Synonyms> (1,075)
N/A

>  <Target> (1,075)
Histone Methyltransferase

>  <Form> (1,075)
dihydrochloride

>  <CAS> (1,075)
1700663-41-7(free base)

>  <URL> (1,075)
http://www.selleckchem.com/products/epz020411.html

$$$$
GSK583.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,076)
1077

>  <Formula> (1,076)
C20H19FN4O2S

>  <MolWeight> (1,076)
398.4538632

>  <Cat> (1,076)
S8261

>  <Name> (1,076)
GSK583

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
NF-¦ÊB

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
1346547-00-9

>  <URL> (1,076)
http://www.selleckchem.com/products/gsk583.html

$$$$
ARQ 092.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,077)
1078

>  <Formula> (1,077)
C27H25ClN6

>  <MolWeight> (1,077)
468.9806

>  <Cat> (1,077)
S8339

>  <Name> (1,077)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,077)
Miransertib

>  <Target> (1,077)
Akt

>  <Form> (1,077)
hydrochloride

>  <CAS> (1,077)
1313883-00-9

>  <URL> (1,077)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,078)
1079

>  <Formula> (1,078)
C21H25N7O

>  <MolWeight> (1,078)
391.4695

>  <Cat> (1,078)
S8456

>  <Name> (1,078)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
PI3K

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
1383716-46-8

>  <URL> (1,078)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/04272014552D

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STAT

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
1334493-07-0

>  <URL> (1,080)
http://www.selleckchem.com/products/bp-1-102.html

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MI-463

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N/A

>  <Target> (1,081)
Histone Methyltransferase

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Free Base

>  <CAS> (1,081)
1628317-18-9

>  <URL> (1,081)
http://www.selleckchem.com/products/mi-463.html

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Dehydrogenase

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925206-65-1

>  <URL> (1,082)
http://www.selleckchem.com/products/rrx-001.html

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113906-27-7

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1456632-41-9

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http://www.selleckchem.com/products/sh5-07.html

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1015474-32-4

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1429749-41-6

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1105698-15-4

>  <URL> (1,087)
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Wnt/beta-catenin

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125314-13-8

>  <URL> (1,088)
http://www.selleckchem.com/products/cp21r7-cp21.html

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N/A

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HIF

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Free Base

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170632-47-0

>  <URL> (1,089)
http://www.selleckchem.com/products/lificiguat-yc-1.html

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S8291 Atractylenolide I.cdx
csChFnd80/04272014552D

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Atractylenolide I

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N/A

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Immunology & Inflammation related

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Free Base

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73069-13-3
73069-13-3

>  <URL> (1,090)
http://www.selleckchem.com/products/atractylenolide-i.html

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ABBV-075 (Mivebresib).cdx
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C22H19F2N3O4S

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ABBV-075 (Mivebresib)

>  <Synonyms> (1,091)
N/A

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,091)
1445993-26-9

>  <URL> (1,091)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
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$$$$
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155558-32-0 (HCl salt)

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1140964-99-3

>  <URL> (1,094)
http://www.selleckchem.com/products/e7449.html

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1532533-67-7

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1187990-87-9

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1290541-46-6

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FGFR

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192705-79-6

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664969-54-4

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PPAR

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97322-87-7

>  <URL> (1,101)
http://www.selleckchem.com/products/troglitazone-cs-045.html

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csChFnd80/04272014552D

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1103

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C22H27N5O3

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409.48148

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S8265

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GSK6853

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N/A

>  <Target> (1,102)
Epigenetic Reader Domain

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Free Base

>  <CAS> (1,102)
1910124-24-1

>  <URL> (1,102)
http://www.selleckchem.com/products/gsk6853.html

$$$$
GSK180736A.cdx
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C19H16FN5O2

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GSK180736A

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ROCK

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>  <CAS> (1,103)
817194-38-0

>  <URL> (1,103)
http://www.selleckchem.com/products/gsk180736a.html

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SRT3025 HCl

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Sirtuin activator

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hydrochloride

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2070015-26-6

>  <URL> (1,104)
http://www.selleckchem.com/products/srt3025.html

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EED226.cdx
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EED226

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,105)
2083627-02-3

>  <URL> (1,105)
http://www.selleckchem.com/products/eed226.html

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>  <Formula> (1,106)
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BIX 01294

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Histone Methyltransferase

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trihydrochloride

>  <CAS> (1,106)
1392399-03-9

>  <URL> (1,106)
http://www.selleckchem.com/products/bix-01294.html

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YU238259

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DNA-PK

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Free Base

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1943733-16-1

>  <URL> (1,107)
http://www.selleckchem.com/products/yu238259.html

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DUB

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>  <CAS> (1,108)
1431280-51-1

>  <URL> (1,108)
http://www.selleckchem.com/products/vlx1570.html

$$$$
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>  <Formula> (1,109)
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>  <Target> (1,109)
others

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hydrochloride

>  <CAS> (1,109)
733030-01-8

>  <URL> (1,109)
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$$$$
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LTURM34

>  <Synonyms> (1,110)
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>  <Target> (1,110)
DNA-PK

>  <Form> (1,110)
free base

>  <CAS> (1,110)
1879887-96-3

>  <URL> (1,110)
http://www.selleckchem.com/products/lturm34.html

$$$$
Ac-DEVD-CHO.cdx
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Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

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>  <URL> (1,111)
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1286770-55-5

>  <URL> (1,112)
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A-196.cdx
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1982372-88-2

>  <URL> (1,113)
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SGC2085.cdx
csChFnd80/04272014552D

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CARM1

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free base

>  <CAS> (1,114)
1821908-48-8

>  <URL> (1,114)
http://www.selleckchem.com/products/sgc2085.html

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csChFnd80/04272014552D

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>  <Formula> (1,115)
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>  <MolWeight> (1,115)
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>  <Cat> (1,115)
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1282514-88-8

>  <URL> (1,115)
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1226781-44-7

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free base

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890405-51-3

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>  <CAS> (1,124)
867164-40-7

>  <URL> (1,124)
http://www.selleckchem.com/products/trc051384.html

$$$$
Lys05.cdx
csChFnd80/04272014552D

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>  <Target> (1,125)
Autophagy

>  <Form> (1,125)
Trihydrochloride

>  <CAS> (1,125)
1391426-24-6

>  <URL> (1,125)
http://www.selleckchem.com/products/lys05.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/04272014552D

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C22H28O7

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404.45352

>  <Cat> (1,126)
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>  <Name> (1,126)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
hSGLT2

>  <Form> (1,126)
hydrate 

>  <CAS> (1,126)
1201913-82-7

>  <URL> (1,126)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/04272014552D

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C19H17N5O3

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S8581

>  <Name> (1,127)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
PI3K¦Á 

>  <Form> (1,127)
Free base

>  <CAS> (1,127)
1268454-23-4

>  <URL> (1,127)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,128)
1129

>  <Formula> (1,128)
C2HCl2NaO2

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>  <Cat> (1,128)
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>  <Name> (1,128)
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>  <Synonyms> (1,128)
bichloroacetic acid, BCA

>  <Target> (1,128)
PDK

>  <Form> (1,128)
sodium salt

>  <CAS> (1,128)
2156-56-1

>  <URL> (1,128)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/04272014552D

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HJC0152

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>  <Target> (1,129)
STAT3

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hydrochloride

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1420290-99-8

>  <URL> (1,129)
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autophagy

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>  <URL> (1,130)
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934593-90-5

>  <URL> (1,131)
http://www.selleckchem.com/products/lw-6.html

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M  END
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>  <Formula> (1,137)
C92H120N24O26S

>  <MolWeight> (1,137)
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>  <Cat> (1,137)
S8601

>  <Name> (1,137)
CP2

>  <Synonyms> (1,137)
N/A

>  <Target> (1,137)
KDM4C,KDM4A

>  <Form> (1,137)
free base

>  <CAS> (1,137)
No

>  <URL> (1,137)
http://www.selleckchem.com/products/cp2.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/04272014552D

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?0.5H2SO4?
M  END
>  <Mol_ID> (1,138)
1139

>  <Formula> (1,138)
C2H6N2RS

>  <MolWeight> (1,138)
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(S)-Methylisothiourea sulfate

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
iNOS

>  <Form> (1,138)
sulfate

>  <CAS> (1,138)
867-44-7

>  <URL> (1,138)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,139)
1140

>  <Formula> (1,139)
C20H18N4O2S2

>  <MolWeight> (1,139)
410.51252

>  <Cat> (1,139)
S8588

>  <Name> (1,139)
ACSS2 inhibitor

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
ACSS2

>  <Form> (1,139)
free base

>  <CAS> (1,139)
508186-14-9

>  <URL> (1,139)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/04272014552D

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¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
phosphotase

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sodium salt hydrate

>  <CAS> (1,140)
13408-09-8

>  <URL> (1,140)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

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C19H16ClNO3

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PF-06409577

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N/A

>  <Target> (1,141)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (1,141)
free base

>  <CAS> (1,141)
1467057-23-3

>  <URL> (1,141)
http://www.selleckchem.com/products/pf-06409577.html

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C5H9Cl2N3O2

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Carmustine

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bis-chloroethylnitrosourea, BCNU, BiCNU|

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Others

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free base

>  <CAS> (1,142)
154-93-8

>  <URL> (1,142)
http://www.selleckchem.com/products/carmustine.html

$$$$
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1144

>  <Formula> (1,143)
C33H45Cl4N3O2

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S8597

>  <Name> (1,143)
LYN-1604

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N/A

>  <Target> (1,143)
ULK1

>  <Form> (1,143)
dihydrochloride

>  <CAS> (1,143)
2088939-99-3(free base)

>  <URL> (1,143)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
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Porcupine

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free base

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1243245-18-2

>  <URL> (1,144)
http://www.selleckchem.com/products/gnf-6231.html

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    1.9124    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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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  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> (1,153)
1154

>  <Formula> (1,153)
C20H22ClN7O

>  <MolWeight> (1,153)
411.88798

>  <Cat> (1,153)
S8666

>  <Name> (1,153)
BAY 1895344

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
ATR

>  <Form> (1,153)
hydrochloride

>  <CAS> (1,153)
1876467-74-1(free base)

>  <URL> (1,153)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/04272014552D

 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
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    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
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    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
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  4 20  1  0  0  0  0
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 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> (1,154)
1155

>  <Formula> (1,154)
C21H25ClN2O2

>  <MolWeight> (1,154)
372.8884

>  <Cat> (1,154)
S8483

>  <Name> (1,154)
CBL0137(CBL-0137)

>  <Synonyms> (1,154)
CBLC137, Curaxin 137

>  <Target> (1,154)
FACT,p53,NF-¦ÊB 

>  <Form> (1,154)
hydrochloride

>  <CAS> (1,154)
1197397-89-9

>  <URL> (1,154)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/04272014552D

  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> (1,155)
1156

>  <Formula> (1,155)
R

>  <Cat> (1,155)
S5104

>  <Name> (1,155)
Tea polyphenol

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
Others

>  <CAS> (1,155)
84650-60-2

>  <URL> (1,155)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/04272014552D

 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> (1,156)
1157

>  <Formula> (1,156)
C20H40O

>  <MolWeight> (1,156)
296.531

>  <Cat> (1,156)
S5121

>  <Name> (1,156)
Phytol

>  <Synonyms> (1,156)
trans-Phytol

>  <Target> (1,156)
PPAR¦Á

>  <Form> (1,156)
free base

>  <CAS> (1,156)
150-86-7

>  <URL> (1,156)
http://www.selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/04272014552D

 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> (1,157)
1158

>  <Formula> (1,157)
C8H16O2

>  <MolWeight> (1,157)
144.21144

>  <Cat> (1,157)
S3944

>  <Name> (1,157)
Valproic acid

>  <Synonyms> (1,157)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,157)
HDAC1

>  <Form> (1,157)
free base

>  <CAS> (1,157)
99-66-1

>  <URL> (1,157)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5140 Cinene.cdx
csChFnd80/04272014552D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
1159

>  <Formula> (1,158)
C10H16

>  <MolWeight> (1,158)
136.23404

>  <Cat> (1,158)
S5140

>  <Name> (1,158)
Cinene

>  <Synonyms> (1,158)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (1,158)
Others

>  <Form> (1,158)
free base

>  <CAS> (1,158)
138-86-3

>  <URL> (1,158)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/04272014552D

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   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,159)
1160

>  <Formula> (1,159)
C40H56O2

>  <MolWeight> (1,159)
568.87144

>  <Cat> (1,159)
S5103

>  <Name> (1,159)
lutein

>  <Synonyms> (1,159)
Xanthophyll, Xantofyl

>  <Target> (1,159)
Others

>  <Form> (1,159)
free base

>  <CAS> (1,159)
127-40-2

>  <URL> (1,159)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,160)
1161

>  <Formula> (1,160)
C11H16O2

>  <MolWeight> (1,160)
180.24354

>  <Cat> (1,160)
S5119

>  <Name> (1,160)
Olivetol

>  <Synonyms> (1,160)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (1,160)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (1,160)
free base

>  <CAS> (1,160)
500-66-3

>  <URL> (1,160)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/04272014552D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0937    0.0000 C   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
M  END
>  <Mol_ID> (1,161)
1162

>  <Formula> (1,161)
C5H11NO2Se

>  <MolWeight> (1,161)
196.10634

>  <Cat> (1,161)
S3973

>  <Name> (1,161)
L-SelenoMethionine

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
ROS

>  <Form> (1,161)
free base

>  <CAS> (1,161)
3211-76-5

>  <URL> (1,161)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/04272014552D

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    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,162)
1163

>  <Formula> (1,162)
C54H83NaO23

>  <MolWeight> (1,162)
1123.21279

>  <Cat> (1,162)
S3770

>  <Name> (1,162)
Sodium Aescinate

>  <Synonyms> (1,162)
Escin sodium salt

>  <Target> (1,162)
Others

>  <Form> (1,162)
sodium salt

>  <CAS> (1,162)
20977-05-3

>  <URL> (1,162)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/04272014552D

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  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
1164

>  <Formula> (1,163)
C10H14O

>  <MolWeight> (1,163)
150.21756

>  <Cat> (1,163)
S3788

>  <Name> (1,163)
Carvacrol

>  <Synonyms> (1,163)
cymophenol

>  <Target> (1,163)
Others

>  <Form> (1,163)
free base

>  <CAS> (1,163)
499-75-2

>  <URL> (1,163)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/04272014552D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,164)
1165

>  <Formula> (1,164)
C6H10OS2

>  <MolWeight> (1,164)
162.273

>  <Cat> (1,164)
S3860

>  <Name> (1,164)
Allicin

>  <Synonyms> (1,164)
diallyl thiosulfinate

>  <Target> (1,164)
Others

>  <Form> (1,164)
free base

>  <CAS> (1,164)
539-86-6

>  <URL> (1,164)
http://www.selleckchem.com/products/allicin.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/04272014552D

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    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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    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  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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   10.5391    2.5529    0.0000 C   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
    1.0619    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
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  1  5  1  0  0  0  0
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 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
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 14 22  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
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 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> (1,165)
1166

>  <Formula> (1,165)
C30H26O13

>  <MolWeight> (1,165)
594.51964

>  <Cat> (1,165)
S5105

>  <Name> (1,165)
Proanthocyanidins

>  <Synonyms> (1,165)
condensed tannins

>  <Target> (1,165)
others

>  <Form> (1,165)
free base

>  <CAS> (1,165)
20347-71-1

>  <URL> (1,165)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3891 Vincamine.cdx
csChFnd80/04272014552D

 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
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0249    5.1045    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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  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
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  5 12  1  6  0  0  0
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  8 17  1  0  0  0  0
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  9 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,166)
1167

>  <Formula> (1,166)
C21H26N2O3

>  <MolWeight> (1,166)
354.44274

>  <Cat> (1,166)
S3891

>  <Name> (1,166)
Vincamine

>  <Synonyms> (1,166)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,166)
Others

>  <Form> (1,166)
free base

>  <CAS> (1,166)
1617-90-9

>  <URL> (1,166)
http://www.selleckchem.com/products/vincamine.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/04272014552D

 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
    8.4795    2.0870    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
    9.6993    2.7739    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
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,167)
1168

>  <Formula> (1,167)
C18H24O

>  <MolWeight> (1,167)
256.38256

>  <Cat> (1,167)
S3813

>  <Name> (1,167)
Bakuchiol

>  <Synonyms> (1,167)
(S)-(+)-Bakuchiol

>  <Target> (1,167)
Immunology & Inflammation related

>  <Form> (1,167)
free base

>  <CAS> (1,167)
10309-37-2

>  <URL> (1,167)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/04272014552D

 34 36  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (1,168)
1206731-57-8

>  <URL> (1,168)
http://www.selleckchem.com/products/wt161.html

$$$$
OSS_128167.cdx
csChFnd80/04272014552D

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SIRT6,SIRT1,SIRT2

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free base

>  <CAS> (1,169)
887686-02-4

>  <URL> (1,169)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S3793 Phytic acid.cdx
csChFnd80/04272014552D

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C6H18O24P6

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>  <Cat> (1,170)
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>  <Name> (1,170)
Phytic acid

>  <Synonyms> (1,170)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (1,170)
Others

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free base

>  <CAS> (1,170)
83-86-3

>  <URL> (1,170)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
S3681.cdx
csChFnd80/04272014552D

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C31H52O3

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Vitamin E Acetate

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Tocopherol acetate

>  <Target> (1,171)
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free base

>  <CAS> (1,171)
58-95-7

>  <URL> (1,171)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/04272014552D

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C7H14N2O3

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free base

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3081-61-6

>  <URL> (1,172)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/04272014552D

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C38H44N2O6

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>  <Cat> (1,173)
S5144

>  <Name> (1,173)
Neferine

>  <Synonyms> (1,173)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
2292-16-2

>  <URL> (1,173)
http://www.selleckchem.com/products/neferine.html

$$$$
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csChFnd80/04272014552D

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>  <Mol_ID> (1,174)
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C10H14O

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S5157

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Thymol

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2-isopropyl-5-methylphenol, IPMP

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Others

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free base

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89-83-8

>  <URL> (1,174)
http://www.selleckchem.com/products/thymol.html

$$$$
CA3.cdx
csChFnd80/04272014552D

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1176

>  <Formula> (1,175)
C23H27N3O5S2

>  <MolWeight> (1,175)
489.60758

>  <Cat> (1,175)
S8661

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CA3

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>  <Target> (1,175)
YAP/TEAD interaction

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free base

>  <CAS> (1,175)
300802-28-2

>  <URL> (1,175)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
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>  <Formula> (1,176)
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>  <Target> (1,176)
BMI-1

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free base

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1782970-28-8

>  <URL> (1,176)
http://www.selleckchem.com/products/ptc-028.html

$$$$
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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> (1,177)
1178

>  <Formula> (1,177)
C6H11NO2S

>  <MolWeight> (1,177)
161.22204

>  <Cat> (1,177)
S4791

>  <Name> (1,177)
S-allyl-L-cysteine

>  <Synonyms> (1,177)
S-Allylcysteine

>  <Target> (1,177)
Others

>  <Form> (1,177)
free base

>  <CAS> (1,177)
21593-77-1

>  <URL> (1,177)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/04272014552D

 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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
1179

>  <Formula> (1,178)
C6H7NaO6

>  <MolWeight> (1,178)
198.10595

>  <Cat> (1,178)
S5133

>  <Name> (1,178)
Sodium erythorbate

>  <Synonyms> (1,178)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (1,178)
Others

>  <Form> (1,178)
sodium salt

>  <CAS> (1,178)
6381-77-7

>  <URL> (1,178)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/04272014552D

  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> (1,179)
1180

>  <Formula> (1,179)
C4H9NO2S

>  <MolWeight> (1,179)
135.18476

>  <Cat> (1,179)
S4786

>  <Name> (1,179)
S-Methyl-L-cysteine

>  <Synonyms> (1,179)
 S-Methylcysteine

>  <Target> (1,179)
Others

>  <Form> (1,179)
free base

>  <CAS> (1,179)
1187-84-4

>  <URL> (1,179)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/04272014552D

 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
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    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
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    2.7043    2.2152    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
  1  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  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
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 12 15  1  1  0  0  0
 15 16  1  1  0  0  0
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 17 18  2  0  0  0  0
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 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> (1,180)
1181

>  <Formula> (1,180)
C17H18N4O4

>  <MolWeight> (1,180)
342.34922

>  <Cat> (1,180)
S8479

>  <Name> (1,180)
LLY-283

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
PRMT5

>  <Form> (1,180)
free base

>  <CAS> (1,180)
2040291-27-6

>  <URL> (1,180)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/04272014552D

 34 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.3000    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
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    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.8000    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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 12  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,181)
1182

>  <Formula> (1,181)
C25H25N7O2

>  <MolWeight> (1,181)
455.5117

>  <Cat> (1,181)
S7335

>  <Name> (1,181)
IPI-3063

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
p110¦Ä

>  <Form> (1,181)
free base

>  <CAS> (1,181)
1425043-73-7

>  <URL> (1,181)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/04272014552D

 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
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    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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
1183

>  <Formula> (1,182)
C6H6O4

>  <MolWeight> (1,182)
142.10944

>  <Cat> (1,182)
S5174

>  <Name> (1,182)
Kojic acid

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Tyrosinase

>  <Form> (1,182)
free base

>  <CAS> (1,182)
501-30-4

>  <URL> (1,182)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/04272014552D

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  1 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,183)
1184

>  <Formula> (1,183)
C22H20N2O4

>  <MolWeight> (1,183)
376.4052

>  <Cat> (1,183)
S5111

>  <Name> (1,183)
7-Ethylcamptothecin

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Others

>  <Form> (1,183)
free base

>  <CAS> (1,183)
78287-27-1

>  <URL> (1,183)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/04272014552D

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    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
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 10 14  1  0  0  0  0
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  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,184)
1185

>  <Formula> (1,184)
C6H6Na3O9P

>  <MolWeight> (1,184)
322.049511

>  <Cat> (1,184)
S5115

>  <Name> (1,184)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,184)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,184)
Others

>  <Form> (1,184)
sodium salt

>  <CAS> (1,184)
66170-10-3

>  <URL> (1,184)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/04272014552D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (1,185)
1186

>  <Formula> (1,185)
C33H36N4O6

>  <MolWeight> (1,185)
584.66214

>  <Cat> (1,185)
S5116

>  <Name> (1,185)
Bilibubin

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Others

>  <Form> (1,185)
free base

>  <CAS> (1,185)
635-65-4

>  <URL> (1,185)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/04272014552D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,186)
1187

>  <Formula> (1,186)
C15H19N5O

>  <MolWeight> (1,186)
285.34426

>  <Cat> (1,186)
S8538

>  <Name> (1,186)
PF-06651600

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
JAK3 

>  <Form> (1,186)
free base

>  <CAS> (1,186)
1792180-81-4

>  <URL> (1,186)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,187)
1188

>  <Formula> (1,187)
C10H12O5

>  <MolWeight> (1,187)
212.19928

>  <Cat> (1,187)
S5113

>  <Name> (1,187)
Propyl gallate

>  <Synonyms> (1,187)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,187)
Others

>  <Form> (1,187)
free base

>  <CAS> (1,187)
121-79-9

>  <URL> (1,187)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/04272014552D

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Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

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Antifection

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free base

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564-25-0

>  <URL> (1,188)
http://www.selleckchem.com/products/doxycycline.html

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UNC0642.cdx
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UNC0642

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N/A

>  <Target> (1,189)
G9a,GLP

>  <Form> (1,189)
free base

>  <CAS> (1,189)
1481677-78-4

>  <URL> (1,189)
http://www.selleckchem.com/products/unc0642.html

$$$$
NGP 555.cdx
csChFnd80/04272014552D

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NGP 555

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N/A

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¦Ã-secretase

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free base

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1304630-27-0

>  <URL> (1,190)
http://www.selleckchem.com/products/npg-555.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/04272014552D

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pancreatic lipase

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282526-98-1

>  <URL> (1,191)
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$$$$
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  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
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6760    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7392    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    2.8448    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
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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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   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 19  1  0  0  0  0
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  7 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
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 25  7  1  0  0  0  0
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 31 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1193

>  <Formula> (1,192)
C30H38N8O2

>  <MolWeight> (1,192)
542.67512

>  <Cat> (1,192)
S8607

>  <Name> (1,192)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
EZH1,EZH2

>  <Form> (1,192)
free base

>  <CAS> (1,192)
1913252-04-6

>  <URL> (1,192)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/04272014552D

 20 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
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    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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    4.8497    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> (1,193)
1194

>  <Formula> (1,193)
C15H10O5

>  <MolWeight> (1,193)
270.2369

>  <Cat> (1,193)
S8696

>  <Name> (1,193)
2-D08
2-D08

>  <Synonyms> (1,193)
2',3',4'-trihydroxy flavone

>  <Target> (1,193)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,193)
free base

>  <CAS> (1,193)
144707-18-6

>  <URL> (1,193)
http://selleckchem.com/products/2-d08.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/04272014552D

 40 40  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  2  0  0  0  0
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 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,194)
1195

>  <Formula> (1,194)
C25H27N5O10

>  <MolWeight> (1,194)
557.50938

>  <Cat> (1,194)
S5059

>  <Name> (1,194)
Pixantrone Maleate

>  <Synonyms> (1,194)
BBR-2778

>  <Target> (1,194)
Topoisomerase

>  <Form> (1,194)
dimaleate

>  <CAS> (1,194)
144675-97-8

>  <URL> (1,194)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/04272014552D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,195)
1196

>  <Formula> (1,195)
C22H26FN5O6

>  <MolWeight> (1,195)
475.4701432

>  <Cat> (1,195)
S5063

>  <Name> (1,195)
Trelagliptin succinate

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
DPP-4

>  <Form> (1,195)
succinate

>  <CAS> (1,195)
1029877-94-8

>  <URL> (1,195)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,196)
1197

>  <Formula> (1,196)
C26H23F4N9O

>  <MolWeight> (1,196)
553.5141328

>  <Cat> (1,196)
S7812

>  <Name> (1,196)
Itacitinib (INCB39110)

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
JAK

>  <Form> (1,196)
free base

>  <CAS> (1,196)
1334298-90-6

>  <URL> (1,196)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,197)
1198

>  <Formula> (1,197)
C26H20N6O

>  <MolWeight> (1,197)
432.4766

>  <Cat> (1,197)
S8645

>  <Name> (1,197)
IWP-O1

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Wnt/beta-catenin

>  <Form> (1,197)
free base

>  <CAS> (1,197)
2074607-48-8

>  <URL> (1,197)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,198)
1199

>  <Formula> (1,198)
C40H52Cl2N8O6

>  <MolWeight> (1,198)
811.79688

>  <Cat> (1,198)
S5062

>  <Name> (1,198)
Daclatasvir Digydrochloride

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
HCV Protease

>  <Form> (1,198)
dihydrochloride 

>  <CAS> (1,198)
1009119-65-6

>  <URL> (1,198)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
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csChFnd80/04272014552D

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Sitagliptin

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MK-0431

>  <Target> (1,199)
DPP-4

>  <Form> (1,199)
free base

>  <CAS> (1,199)
486460-32-6

>  <URL> (1,199)
http://selleckchem.com/products/sitagliptin.html

$$$$
SNS-314.cdx
csChFnd80/04272014552D

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1201

>  <Formula> (1,200)
C18H15ClN6OS2

>  <MolWeight> (1,200)
430.9343

>  <Cat> (1,200)
S8699

>  <Name> (1,200)
SNS-314 Mesylate

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Aurora Kinase

>  <CAS> (1,200)
1057249-41-8

>  <URL> (1,200)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,201)
1202

>  <Formula> (1,201)
C30H50

>  <MolWeight> (1,201)
410.718

>  <Cat> (1,201)
S4862

>  <Name> (1,201)
Squalene

>  <Synonyms> (1,201)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,201)
Others

>  <Form> (1,201)
free base

>  <CAS> (1,201)
 111-02-4

>  <URL> (1,201)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/04272014552D

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1203

>  <Formula> (1,202)
C15H26O

>  <MolWeight> (1,202)
222.36634

>  <Cat> (1,202)
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Farnesol

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free base

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4602-84-0

>  <URL> (1,202)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/04272014552D

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1204

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NMDAR

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free base

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78-70-6

>  <URL> (1,203)
http://selleckchem.com/products/linalool.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/04272014552D

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Agmatine sulfate

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NOS

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2482-00-0

>  <URL> (1,204)
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PI3K

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free base

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1639417-53-0

>  <URL> (1,205)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
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1207

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C20H20ClN5O2

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AS1517499

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STAT

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free base

>  <CAS> (1,206)
919486-40-1

>  <URL> (1,206)
http://selleckchem.com/products/as1517499.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/04272014552D

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2'-deoxy-2'-fluoro-2'-C-methyluridine

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HCV Protease

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free base

>  <CAS> (1,207)
863329-66-2

>  <URL> (1,207)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

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S5403 Ombitasvir(ABT-267).cdx
csChFnd80/04272014552D

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 35 65  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
1209

>  <Formula> (1,208)
C50H67N7O8

>  <MolWeight> (1,208)
894.10908

>  <Cat> (1,208)
S5403

>  <Name> (1,208)
Ombitasvir(ABT-267)

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
HCV Protease

>  <Form> (1,208)
free base

>  <CAS> (1,208)
1258226-87-7

>  <URL> (1,208)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/04272014552D

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    5.2679    2.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  2  1  0  0  0  0
 18 19  1  6  0  0  0
  9 10  1  0  0  0  0
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  2  6  2  0  0  0  0
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  4  3  1  0  0  0  0
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 27 22  1  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
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 44 40  1  0  0  0  0
 40 45  1  0  0  0  0
 45 18  1  0  0  0  0
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 46 44  1  0  0  0  0
 39 47  1  0  0  0  0
 34 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 39  8  1  6  0  0  0
 51 52  1  0  0  0  0
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 35 54  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,209)
1210

>  <Formula> (1,209)
C40H43N7O7S

>  <MolWeight> (1,209)
765.87712

>  <Cat> (1,209)
S5404

>  <Name> (1,209)
Paritaprevir(ABT-450)

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
HCV Protease

>  <Form> (1,209)
free base

>  <CAS> (1,209)
1216941-48-8

>  <URL> (1,209)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/04272014552D

 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
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    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
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    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> (1,210)
1211

>  <Formula> (1,210)
C9H14N4O3

>  <MolWeight> (1,210)
226.23246

>  <Cat> (1,210)
S5226

>  <Name> (1,210)
L-carnosine

>  <Synonyms> (1,210)
Karnozin

>  <Target> (1,210)
Others

>  <Form> (1,210)
free base

>  <CAS> (1,210)
305-84-0

>  <URL> (1,210)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/04272014552D

 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
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  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> (1,211)
1212

>  <Formula> (1,211)
C10H16N5O8P

>  <MolWeight> (1,211)
365.236501

>  <Cat> (1,211)
S5284

>  <Name> (1,211)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,211)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,211)
AMPK

>  <Form> (1,211)
hydrate 

>  <CAS> (1,211)
18422-05-4

>  <URL> (1,211)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/04272014552D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (1,212)
1213

>  <Formula> (1,212)
C13H8O4

>  <MolWeight> (1,212)
228.20022

>  <Cat> (1,212)
S5312

>  <Synonyms> (1,212)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,212)
Autophagy

>  <Form> (1,212)
free base

>  <CAS> (1,212)
1143-70-0

>  <URL> (1,212)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,213)
1214

>  <Formula> (1,213)
C15H9NO2

>  <MolWeight> (1,213)
235.23746

>  <Cat> (1,213)
S5315

>  <Name> (1,213)
PRT4165

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
E3 Ligase ,BMI-1

>  <Form> (1,213)
free base

>  <CAS> (1,213)
31083-55-3

>  <URL> (1,213)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/04272014552D

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    0.0000    1.9124    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
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 10  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,214)
1215

>  <Formula> (1,214)
C26H27N3O5S

>  <MolWeight> (1,214)
493.57468

>  <Cat> (1,214)
S5402

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
HCV Protease

>  <Form> (1,214)
free base

>  <CAS> (1,214)
1132935-63-7

>  <URL> (1,214)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/04272014552D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (1,215)
1216

>  <Formula> (1,215)
C12H22ClN

>  <MolWeight> (1,215)
215.76278

>  <Cat> (1,215)
S5484

>  <Name> (1,215)
Rimantadine Hydrochloride

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
DNA/RNA Synthesis

>  <Form> (1,215)
hydrochloride 

>  <CAS> (1,215)
1501-84-4

>  <URL> (1,215)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/04272014552D

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    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,216)
1217

>  <Formula> (1,216)
C17H21N6O4P

>  <MolWeight> (1,216)
404.360201

>  <Cat> (1,216)
S5243

>  <Name> (1,216)
Ruxolitinib Phosphate

>  <Synonyms> (1,216)
INCB018424, INC424

>  <Target> (1,216)
JAK

>  <Form> (1,216)
phosphate 

>  <CAS> (1,216)
1092939-17-7

>  <URL> (1,216)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/04272014552D

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SC66

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N/A

>  <Target> (1,217)
Akt

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free base

>  <CAS> (1,217)
871361-88-5

>  <URL> (1,217)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/04272014552D

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C15H24O2

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S5314

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HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <CAS> (1,218)
148081-72-5

>  <URL> (1,218)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5317 UK 5099.cdx
csChFnd80/04272014552D

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1220

>  <Formula> (1,219)
C18H12N2O2

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288.30008

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S5317

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UK 5099

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Others

>  <CAS> (1,219)
56396-35-1

>  <URL> (1,219)
http://selleckchem.com/products/uk5099.html

$$$$
S5318 Acacetin.cdx
csChFnd80/04272014552D

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1221

>  <Formula> (1,220)
C16H12O5

>  <MolWeight> (1,220)
284.26348

>  <Cat> (1,220)
S5318

>  <Name> (1,220)
Acacetin

>  <Synonyms> (1,220)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,220)
Immunology & Inflammation related

>  <Form> (1,220)
free base

>  <CAS> (1,220)
480-44-4

>  <URL> (1,220)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/04272014552D

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1222

>  <Formula> (1,221)
C27H32FN5O2

>  <MolWeight> (1,221)
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>  <Cat> (1,221)
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>  <Name> (1,221)
AZD1390

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
ATM/ATR

>  <Form> (1,221)
free base

>  <CAS> (1,221)
2089288-03-7

>  <URL> (1,221)
http://selleckchem.com/products/azd1390.html

$$$$
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 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
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 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
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 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
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 29 22  1  0  0  0  0
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 36 38  1  0  0  0  0
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M  END
>  <Mol_ID> (1,222)
1223

>  <Formula> (1,222)
C27H37N3O7S

>  <MolWeight> (1,222)
547.66358

>  <Cat> (1,222)
S5250

>  <Name> (1,222)
Darunavir

>  <Synonyms> (1,222)
TMC114

>  <Target> (1,222)
HIV Protease

>  <Form> (1,222)
free base

>  <CAS> (1,222)
206361-99-1

>  <URL> (1,222)
http://selleckchem.com/products/darunavir.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/04272014552D

 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
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    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    2.4249    1.4237    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
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  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
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M  END
>  <Mol_ID> (1,223)
1224

>  <Formula> (1,223)
C9H14Cl2N6O2

>  <MolWeight> (1,223)
309.15246

>  <Cat> (1,223)
S5293

>  <Name> (1,223)
Nimustine Hydrochloride

>  <Synonyms> (1,223)
Nidran hydrochloride

>  <Target> (1,223)
DNA/RNA Synthesis

>  <Form> (1,223)
hydrochloride

>  <CAS> (1,223)
55661-38-6

>  <URL> (1,223)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/04272014552D

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    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
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    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
1225

>  <Formula> (1,224)
C10H15N5O5

>  <MolWeight> (1,224)
285.2566

>  <Cat> (1,224)
S5297

>  <Name> (1,224)
Vidarabine monohydrate

>  <Synonyms> (1,224)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,224)
DNA/RNA Synthesis

>  <Form> (1,224)
hydrate 

>  <CAS> (1,224)
24356-66-9

>  <URL> (1,224)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/04272014552D

 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
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    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
  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
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M  END
>  <Mol_ID> (1,225)
1226

>  <Formula> (1,225)
C15H26O

>  <MolWeight> (1,225)
222.36634

>  <Cat> (1,225)
S5345

>  <Name> (1,225)
Nerolidol

>  <Synonyms> (1,225)
Peruviol

>  <Target> (1,225)
Others

>  <Form> (1,225)
free base

>  <CAS> (1,225)
7212-44-4

>  <URL> (1,225)
http://selleckchem.com/products/nerolidol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/04272014552D

 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
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    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
  4  8  1  0  0  0  0
  5  9  2  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 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
1227

>  <Formula> (1,226)
C9H10N2O

>  <MolWeight> (1,226)
162.1885

>  <Cat> (1,226)
S5520

>  <Name> (1,226)
Phenidone

>  <Synonyms> (1,226)
1-phenyl-3-pyrazolidinone

>  <Target> (1,226)
COX,Lipoxygenase

>  <Form> (1,226)
free base

>  <CAS> (1,226)
92-43-3

>  <URL> (1,226)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/04272014552D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8299    5.4243    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
  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11  7  1  0  0  0  0
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 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,227)
1228

>  <Formula> (1,227)
C14H18N2O

>  <MolWeight> (1,227)
230.30552

>  <Cat> (1,227)
S8642

>  <Name> (1,227)
GSK'963

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
NF-¦ÊB,TNF-alpha

>  <Form> (1,227)
free base

>  <CAS> (1,227)
2049868-46-2

>  <URL> (1,227)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/04272014552D

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   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    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
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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
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
1229

>  <Formula> (1,228)
C6H4K2NO8V

>  <MolWeight> (1,228)
347.23596

>  <Cat> (1,228)
S8651

>  <Name> (1,228)
bpV (HOpic)

>  <Synonyms> (1,228)
Bisperoxovanadium(HOpic)

>  <Target> (1,228)
PTEN

>  <Form> (1,228)
potassium 

>  <CAS> (1,228)
722494-26-0

>  <URL> (1,228)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/04272014552D

 14 14  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 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
    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
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    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 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
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    0.5124    1.5876    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
  2  3  1  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
1230

>  <Formula> (1,229)
C6H5ClN2O4S

>  <MolWeight> (1,229)
236.6329

>  <Cat> (1,229)
S8728

>  <Name> (1,229)
PK11007

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
p53

>  <Form> (1,229)
free base

>  <CAS> (1,229)
38275-34-2

>  <URL> (1,229)
http://selleckchem.com/products/pk11007.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/04272014552D

 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
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    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
  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> (1,230)
1231

>  <Formula> (1,230)
C9H14N3O8P

>  <MolWeight> (1,230)
323.196521

>  <Cat> (1,230)
S5374

>  <Name> (1,230)
5'-Cytidylic acid

>  <Synonyms> (1,230)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,230)
DNA/RNA Synthesis

>  <Form> (1,230)
free base

>  <CAS> (1,230)
63-37-6 

>  <URL> (1,230)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/04272014552D

 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> (1,231)
1232

>  <Formula> (1,231)
C15H10O3

>  <MolWeight> (1,231)
238.2381

>  <Cat> (1,231)
S5380

>  <Name> (1,231)
7-Hydroxyflavone

>  <Synonyms> (1,231)
N/A

>  <Form> (1,231)
free base

>  <CAS> (1,231)
6665-86-7 

>  <URL> (1,231)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/04272014552D

 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> (1,232)
1233

>  <Formula> (1,232)
C9H12N2Na3O15P3

>  <MolWeight> (1,232)
550.086573

>  <Cat> (1,232)
S5384

>  <Name> (1,232)
UTP, Trisodium Salt

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
DNA/RNA Synthesis

>  <Form> (1,232)
Trisodium salt

>  <CAS> (1,232)
19817-92-6 

>  <URL> (1,232)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/04272014552D

 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> (1,233)
1234

>  <Formula> (1,233)
C8H8O3

>  <MolWeight> (1,233)
152.14732

>  <Cat> (1,233)
S5425

>  <Name> (1,233)
Phenylglyoxal hydrate

>  <Synonyms> (1,233)
1-Phenylethanedione hydrate

>  <Target> (1,233)
Dehydrogenase

>  <Form> (1,233)
free base

>  <CAS> (1,233)
1075-06-5

>  <URL> (1,233)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/04272014552D

 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> (1,234)
1235

>  <Formula> (1,234)
C12H9ClO2S

>  <MolWeight> (1,234)
252.71666

>  <Cat> (1,234)
S5438

>  <Name> (1,234)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (1,234)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (1,234)
HDAC

>  <Form> (1,234)
free base

>  <CAS> (1,234)
1623-93-4

>  <URL> (1,234)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/04272014552D

 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> (1,235)
1236

>  <Formula> (1,235)
C8H6BrN

>  <MolWeight> (1,235)
196.04394

>  <Cat> (1,235)
S5439

>  <Name> (1,235)
5-Bromoindole

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
GSK-3

>  <Form> (1,235)
free base

>  <CAS> (1,235)
10075-50-0

>  <URL> (1,235)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/04272014552D

 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> (1,236)
1237

>  <Formula> (1,236)
C20H19NO8S

>  <MolWeight> (1,236)
433.43176

>  <Cat> (1,236)
S5440

>  <Name> (1,236)
Berberine Sulfate

>  <Synonyms> (1,236)
Umbellatine Sulfate

>  <Target> (1,236)
Anti-infection

>  <Form> (1,236)
sulfate 

>  <CAS> (1,236)
633-66-9

>  <URL> (1,236)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/04272014552D

 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
    9.6989    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,237)
1238

>  <Formula> (1,237)
C21H16N2O9S2

>  <MolWeight> (1,237)
504.48974

>  <Cat> (1,237)
S5445

>  <Name> (1,237)
AMI-1, free acid

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Histone Methyltransferase

>  <Form> (1,237)
free base

>  <CAS> (1,237)
134-47-4

>  <URL> (1,237)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/04272014552D

 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> (1,238)
1239

>  <Formula> (1,238)
C11H12O4

>  <MolWeight> (1,238)
208.21058

>  <Cat> (1,238)
S5451

>  <Name> (1,238)
Ferulic acid methyl ester

>  <Synonyms> (1,238)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,238)
Immunology & Inflammation related

>  <Form> (1,238)
free base

>  <CAS> (1,238)
149567

>  <URL> (1,238)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/04272014552D

 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
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M  END
>  <Mol_ID> (1,239)
1240

>  <Formula> (1,239)
C21H20O12

>  <MolWeight> (1,239)
464.3763

>  <Cat> (1,239)
S5453

>  <Name> (1,239)
Hyperoside

>  <Synonyms> (1,239)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,239)
Others

>  <Form> (1,239)
free base

>  <CAS> (1,239)
482-36-0

>  <URL> (1,239)
http://selleckchem.com/products/hyperoside.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,240)
1241

>  <Formula> (1,240)
C22H26O11

>  <MolWeight> (1,240)
466.43524

>  <Cat> (1,240)
S5457

>  <Name> (1,240)
Curculigoside

>  <Synonyms> (1,240)
Curculigoside A

>  <Target> (1,240)
Immunology & Inflammation related

>  <Form> (1,240)
free base

>  <CAS> (1,240)
85643-19-2

>  <URL> (1,240)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/04272014552D

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   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
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M  END
>  <Mol_ID> (1,241)
1242

>  <Formula> (1,241)
C29H36O15

>  <MolWeight> (1,241)
624.58714

>  <Cat> (1,241)
S5458

>  <Name> (1,241)
Verbascoside

>  <Synonyms> (1,241)
Acteoside, Kusaginin

>  <Target> (1,241)
Immunology & Inflammation related

>  <Form> (1,241)
free base

>  <CAS> (1,241)
61276-17-3

>  <URL> (1,241)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,242)
1243

>  <Formula> (1,242)
C27H30O14

>  <MolWeight> (1,242)
578.5187

>  <Cat> (1,242)
S5460

>  <Name> (1,242)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (1,242)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (1,242)
Others

>  <Form> (1,242)
free base

>  <CAS> (1,242)
64820-99-1

>  <URL> (1,242)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/04272014552D

 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
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 11  9  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
1244

>  <Formula> (1,243)
C20H16O5

>  <MolWeight> (1,243)
336.33804

>  <Cat> (1,243)
S5464

>  <Name> (1,243)
Psoralidin

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Estrogen/progestogen Receptor

>  <Form> (1,243)
free base

>  <CAS> (1,243)
18642-23-4

>  <URL> (1,243)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/04272014552D

 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
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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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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 11  2  0  0  0  0
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 14  7  1  1  0  0  0
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  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
 14 18  1  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
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 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
1245

>  <Formula> (1,244)
C17H26O11

>  <MolWeight> (1,244)
406.38174

>  <Cat> (1,244)
S5465

>  <Name> (1,244)
Morroniside

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Others

>  <Form> (1,244)
free base

>  <CAS> (1,244)
25406-64-8

>  <URL> (1,244)
http://selleckchem.com/products/morroniside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/04272014552D

 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
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0657    3.5048    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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  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
 10 15  2  0  0  0  0
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 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
1246

>  <Formula> (1,245)
C14H8O9

>  <MolWeight> (1,245)
320.20792

>  <Cat> (1,245)
S5516

>  <Name> (1,245)
Ellagic Acid hydrate

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Casein Kinase

>  <Form> (1,245)
monohydrate 

>  <CAS> (1,245)
 314041-08-2

>  <URL> (1,245)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5529 Galangin.cdx
csChFnd80/04272014552D

 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
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,246)
1247

>  <Formula> (1,246)
C15H10O5

>  <MolWeight> (1,246)
270.2369

>  <Cat> (1,246)
S5529

>  <Name> (1,246)
Galangin

>  <Synonyms> (1,246)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,246)
P450 (e.g. CYP17)

>  <Form> (1,246)
free base

>  <CAS> (1,246)
548-83-4

>  <URL> (1,246)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/04272014552D

  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
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    3.6373    3.5000    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
1248

>  <Formula> (1,247)
C3H7NO3

>  <MolWeight> (1,247)
105.09258

>  <Cat> (1,247)
S5545

>  <Name> (1,247)
DL-Serine

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
PKM

>  <CAS> (1,247)
302-84-1

>  <URL> (1,247)
http://selleckchem.com/products/dl-serine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/04272014552D

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   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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69-74-9

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free base

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79-92-5

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Src,p38 MAPK

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free base

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903564-48-7

>  <URL> (1,251)
http://selleckchem.com/products/um-164.html

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>  <Name> (1,252)
Tetrahydrocurcumin

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>  <URL> (1,252)
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$$$$
S3934 Acetyl Resveratrol.cdx
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M  END
>  <Mol_ID> (1,253)
1254

>  <Formula> (1,253)
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Acetyl Resveratrol

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N/A

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Sirt12

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free base

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42206-94-0

>  <URL> (1,253)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,254)
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>  <Name> (1,254)
Pterostilbene

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
autophagy

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free base

>  <CAS> (1,254)
537-42-8

>  <URL> (1,254)
http://selleckchem.com/products/.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,255)
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>  <MolWeight> (1,255)
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>  <Cat> (1,255)
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>  <Name> (1,255)
Ethoxyquin

>  <Form> (1,255)
free base

>  <CAS> (1,255)
91-53-2

$$$$
S5388 Betrixaban.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,256)
1257

>  <Formula> (1,256)
C23H22ClN5O3

>  <MolWeight> (1,256)
451.90548

>  <Cat> (1,256)
S5388

>  <Name> (1,256)
Betrixaban

>  <Synonyms> (1,256)
PRT054021

>  <Target> (1,256)
factor Xa(fXa)

>  <Form> (1,256)
free base

>  <CAS> (1,256)
330942-05-7

>  <URL> (1,256)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/04272014552D

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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
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 28 23  1  0  0  0  0
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 33 34  2  0  0  0  0
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 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
1258

>  <Formula> (1,257)
C27H26ClN5O7

>  <MolWeight> (1,257)
567.97764

>  <Cat> (1,257)
S5389

>  <Name> (1,257)
Betrixaban maleate

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
factor Xa?(fXa)

>  <Form> (1,257)
maleate

>  <CAS> (1,257)
936539-80-9

>  <URL> (1,257)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,258)
1259

>  <Formula> (1,258)
C42H68O13

>  <MolWeight> (1,258)
780.98152

>  <Cat> (1,258)
S5466

>  <Name> (1,258)
Saikosaponin A

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
NF-¦ÊB

>  <Form> (1,258)
free base

>  <CAS> (1,258)
20736-09-8

>  <URL> (1,258)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/04272014552D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
1260

>  <Formula> (1,259)
C10H7N3O4S

>  <MolWeight> (1,259)
265.24528

>  <Cat> (1,259)
S5394

>  <Name> (1,259)
 Tizoxanide

>  <Target> (1,259)
HCV Protease

>  <Form> (1,259)
free base

>  <CAS> (1,259)
173903-47-4

>  <URL> (1,259)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/04272014552D

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Zofenopril calcium

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calcium salt

>  <CAS> (1,260)
81938-43-4 

$$$$
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1262

>  <Formula> (1,261)
C32H31BrN2O2

>  <MolWeight> (1,261)
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>  <Cat> (1,261)
S5623

>  <Name> (1,261)
Bedaquiline

>  <Synonyms> (1,261)
TMC207; R207910

>  <Target> (1,261)
tuberculosis

>  <Form> (1,261)
free base

>  <CAS> (1,261)
843663-66-1

>  <URL> (1,261)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,262)
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>  <Formula> (1,262)
C9H10O5

>  <MolWeight> (1,262)
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>  <Cat> (1,262)
S5550

>  <Name> (1,262)
Ethyl gallate

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
NF-¦ÊB

>  <CAS> (1,262)
831-61-8

>  <URL> (1,262)
http://selleckchem.com/products/.html

$$$$
Edoxaban.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,263)
1264

>  <Formula> (1,263)
C31H40ClN7O8S2

>  <MolWeight> (1,263)
738.2744

>  <Cat> (1,263)
S7280

>  <Name> (1,263)
Edoxaban

>  <Synonyms> (1,263)
DU-176b

>  <Target> (1,263)
Factor Xa

>  <Form> (1,263)
Tosylate hydrate

>  <CAS> (1,263)
1229194-11-9

>  <URL> (1,263)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,264)
1265

>  <Formula> (1,264)
C7H8O2

>  <MolWeight> (1,264)
124.13722

>  <Cat> (1,264)
S9329

>  <Name> (1,264)
Orcinol

>  <Target> (1,264)
Others

>  <CAS> (1,264)
504-15-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/04272014552D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,265)
1266

>  <Formula> (1,265)
C8H6N2O

>  <MolWeight> (1,265)
146.14604

>  <Cat> (1,265)
S9360

>  <Name> (1,265)
4-Hydroxyquinazoline

>  <Form> (1,265)
free base

>  <CAS> (1,265)
491-36-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/04272014552D

 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
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 11 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,266)
1267

>  <Formula> (1,266)
C15H24N2O2

>  <MolWeight> (1,266)
264.36326

>  <Cat> (1,266)
S9384

>  <Name> (1,266)
Sophocarpine Monohydrate

>  <Form> (1,266)
free base

>  <CAS> (1,266)
 145572-44-7

$$$$
S9397 Alliin.cdx
csChFnd80/04272014552D

 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
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    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
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    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
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  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> (1,267)
1268

>  <Formula> (1,267)
C6H11NO3S

>  <MolWeight> (1,267)
177.22144

>  <Cat> (1,267)
S9397

>  <Name> (1,267)
Alliin

>  <CAS> (1,267)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/04272014552D

 67 72  0  0  0  0  0  0  0  0999 V2000
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   10.9119   11.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,268)
1269

>  <Formula> (1,268)
C41H32O26

>  <MolWeight> (1,268)
940.67718

>  <Cat> (1,268)
S9399

>  <Name> (1,268)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (1,268)
free base

>  <CAS> (1,268)
14937-32-7

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/04272014552D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,269)
1270

>  <Formula> (1,269)
C34H42O19

>  <MolWeight> (1,269)
754.68588

>  <Cat> (1,269)
S9401

>  <Name> (1,269)
 3,6'-Disinapoyl sucrose

>  <Form> (1,269)
free base

>  <CAS> (1,269)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,270)
1271

>  <Formula> (1,270)
C36H58O9

>  <MolWeight> (1,270)
634.84032

>  <Cat> (1,270)
S9403

>  <Name> (1,270)
Ecliptasaponin A

>  <Form> (1,270)
free base

>  <CAS> (1,270)
78285-90-2

$$$$
S9407 Angoroside C.cdx
csChFnd80/04272014552D

 55 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,271)
1272

>  <Formula> (1,271)
C36H48O19

>  <MolWeight> (1,271)
784.75492

>  <Cat> (1,271)
S9407

>  <Name> (1,271)
Angoroside C

>  <Form> (1,271)
free base

>  <CAS> (1,271)
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S9417 Homoplantaginin.cdx
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$$$$
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604-80-8

$$$$
S9428 Brazilin.cdx
csChFnd80/04272014552D

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474-07-7

$$$$
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free base

>  <CAS> (1,278)
22910-60-7

$$$$
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$$$$
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    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
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    3.3847    4.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (1,284)
1285

>  <Formula> (1,284)
C17H24O11

>  <MolWeight> (1,284)
404.36586

>  <Cat> (1,284)
S9026

>  <Name> (1,284)
Hastatoside

>  <Form> (1,284)
free base

>  <CAS> (1,284)
50816-24-5

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/04272014552D

 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> (1,285)
1286

>  <Formula> (1,285)
C38H46O8

>  <MolWeight> (1,285)
630.76704

>  <Cat> (1,285)
S9031

>  <Name> (1,285)
Gambogenic acid

>  <Form> (1,285)
free base

>  <CAS> (1,285)
173932-75-7

$$$$

csChFnd80/04272014552D

 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
    8.4965    6.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,286)
1287

>  <Formula> (1,286)
C22H36O3

>  <MolWeight> (1,286)
348.51944

>  <Cat> (1,286)
S9033

>  <Name> (1,286)
Incensole acetate

>  <Form> (1,286)
free base

>  <CAS> (1,286)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/04272014552D

 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
    3.4895    7.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8000    2.8807    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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 15 20  2  0  0  0  0
 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
 24 27  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 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
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57378-72-0

$$$$
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csChFnd80/04272014552D

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555-66-8

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/04272014552D

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970-73-0

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S9050 Boldine.cdx
csChFnd80/04272014552D

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Boldine

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free base

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476-70-0

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/04272014552D

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Salvianolic acid A

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free base

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96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/04272014552D

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$$$$
S9064 Trilobatin.cdx
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S9077 Plantamajoside.cdx
csChFnd80/04272014552D

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104777-68-6

$$$$
S9084 Rhoifolin.cdx
csChFnd80/04272014552D

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17306-46-6

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/04272014552D

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$$$$
S9089 Magnoflorine.cdx
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M  END
>  <Mol_ID> (1,317)
1318

>  <Formula> (1,317)
C36H62O9

>  <MolWeight> (1,317)
638.87208

>  <Cat> (1,317)
S9129

>  <Name> (1,317)
20(S)-Ginsenoside Rh1

>  <Form> (1,317)
free base

>  <CAS> (1,317)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,318)
1319

>  <Formula> (1,318)
C16H18O9

>  <MolWeight> (1,318)
354.30872

>  <Cat> (1,318)
S9136

>  <Name> (1,318)
Neochlorogenic acid

>  <Form> (1,318)
free base

>  <CAS> (1,318)
906-33-2

$$$$
S9146 Anwuligan.cdx
csChFnd80/04272014552D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 20  2  1  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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M  END
>  <Mol_ID> (1,319)
1320

>  <Formula> (1,319)
C20H24O4

>  <MolWeight> (1,319)
328.40216

>  <Cat> (1,319)
S9146

>  <Name> (1,319)
Anwuligan

>  <Form> (1,319)
free base

>  <CAS> (1,319)
107534-93-0

$$$$
S9152 Epiberberine.cdx
csChFnd80/04272014552D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,320)
1321

>  <Formula> (1,320)
C20H18NO4+

>  <MolWeight> (1,320)
336.36122

>  <Cat> (1,320)
S9152

>  <Name> (1,320)
Epiberberine

>  <Form> (1,320)
free base

>  <CAS> (1,320)
1816598

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/04272014552D

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67979-25-3

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2009-24-7

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7431-77-8

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13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/04272014552D

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458-36-6

$$$$
S9225 Santalol.cdx
csChFnd80/04272014552D

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11031-45-1

$$$$
S9228 Schisandrin C.cdx
csChFnd80/04272014552D

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61301-33-5

$$$$
S9231 Schisanhenol.cdx
csChFnd80/04272014552D

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69363-14-0

$$$$
S9234 Schaftoside.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,339)
1340

>  <Formula> (1,339)
C25H22O10

>  <MolWeight> (1,339)
482.43618

>  <Cat> (1,339)
S9250

>  <Name> (1,339)
Isosilybin

>  <Form> (1,339)
free base

>  <CAS> (1,339)
72581-71-6

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/04272014552D

 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
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M  END
>  <Mol_ID> (1,340)
1341

>  <Formula> (1,340)
C27H22O12

>  <MolWeight> (1,340)
538.45638

>  <Cat> (1,340)
S9259

>  <Name> (1,340)
Lithospermic acid

>  <Form> (1,340)
free base

>  <CAS> (1,340)
28831-65-4

$$$$
S9272 Koumine.cdx
csChFnd80/04272014552D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,341)
1342

>  <Formula> (1,341)
C20H22N2O

>  <MolWeight> (1,341)
306.40148

>  <Cat> (1,341)
S9272

>  <Name> (1,341)
Koumine

>  <Form> (1,341)
free base

>  <CAS> (1,341)
1358-76-5

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/04272014552D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9718    1.4000    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
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 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> (1,342)
1343

>  <Formula> (1,342)
C25H24O12

>  <MolWeight> (1,342)
516.45086

>  <Cat> (1,342)
S9274

>  <Name> (1,342)
Isochlorogenic acid B

>  <Form> (1,342)
free base

>  <CAS> (1,342)
14534-61-3

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/04272014552D

 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
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    6.0622    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
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M  END
>  <Mol_ID> (1,343)
1344

>  <Formula> (1,343)
C20H18O5

>  <MolWeight> (1,343)
338.35392

>  <Cat> (1,343)
S9280

>  <Name> (1,343)
Demethoxycurcumin

>  <Form> (1,343)
free base

>  <CAS> (1,343)
22608-11-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/04272014552D

 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
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   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
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   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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  7  9  1  0  0  0  0
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 10 15  1  0  0  0  0
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 23 26  1  0  0  0  0
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 27 30  1  0  0  0  0
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 29 33  1  0  0  0  0
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 32 35  1  0  0  0  0
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 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
1345

>  <Formula> (1,344)
C25H24O12

>  <MolWeight> (1,344)
516.45086

>  <Cat> (1,344)
S9282

>  <Name> (1,344)
Isochlorogenic acid A

>  <Form> (1,344)
free base

>  <CAS> (1,344)
2450-53-5

$$$$
S9284 Aloesin.cdx
csChFnd80/04272014552D

 28 30  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
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    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,345)
1346

>  <Formula> (1,345)
C19H22O9

>  <MolWeight> (1,345)
394.37258

>  <Cat> (1,345)
S9284

>  <Name> (1,345)
Aloesin

>  <Form> (1,345)
free base

>  <CAS> (1,345)
30861-27-9

$$$$
S9288 Casticin.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,346)
1347

>  <Formula> (1,346)
C19H18O8

>  <MolWeight> (1,346)
374.34142

>  <Cat> (1,346)
S9288

>  <Name> (1,346)
Casticin

>  <Form> (1,346)
free base

>  <CAS> (1,346)
479-91-4

$$$$
S9292 Dictamnine.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,351)
1352

>  <Formula> (1,351)
C21H21ClO11

>  <MolWeight> (1,351)
484.83784

>  <Cat> (1,351)
S9312

>  <Name> (1,351)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,351)
free base

>  <CAS> (1,351)
7084-24-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,352)
1353

>  <Formula> (1,352)
C21H22O7

>  <MolWeight> (1,352)
386.39518

>  <Cat> (1,352)
S9315

>  <Name> (1,352)
Praeruptorin A

>  <Form> (1,352)
free base

>  <CAS> (1,352)
73069-25-7

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,353)
1354

>  <Formula> (1,353)
C36H62O9

>  <MolWeight> (1,353)
638.87208

>  <Cat> (1,353)
S9318

>  <Name> (1,353)
(20R)-Ginsenoside Rh1

>  <Form> (1,353)
free base

>  <CAS> (1,353)
80952-71-2

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,354)
1355

>  <Formula> (1,354)
C16H18O9

>  <MolWeight> (1,354)
354.30872

>  <Cat> (1,354)
S9319

>  <Name> (1,354)
Cryptochlorogenic acid

>  <Form> (1,354)
free base

>  <CAS> (1,354)
905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/04272014552D

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free base

>  <CAS> (1,355)
38665-01-9

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,356)
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free base

>  <CAS> (1,356)
452-86-8

>  <URL> (1,356)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/04272014552D

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S5221

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Diludine

>  <Target> (1,357)
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>  <CAS> (1,357)
1149-23-1

>  <URL> (1,357)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/04272014552D

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1359

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C10H14O2

>  <MolWeight> (1,358)
166.21696

>  <Cat> (1,358)
S4997

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4-Butylresorcinol

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Tyrosinase

>  <CAS> (1,358)
18979-61-8

>  <URL> (1,358)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,359)
1360

>  <Formula> (1,359)
C14H14N2O

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>  <Name> (1,359)
Metyrapone

>  <Target> (1,359)
"Cytochrome P450
Autophagy"

>  <Form> (1,359)
free base

>  <CAS> (1,359)
54-36-4

>  <URL> (1,359)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,360)
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>  <Formula> (1,360)
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>  <MolWeight> (1,360)
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>  <Cat> (1,360)
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>  <Name> (1,360)
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>  <Target> (1,360)
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>  <Form> (1,360)
free base

>  <CAS> (1,360)
64506-49-6

>  <URL> (1,360)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,361)
1362

>  <Formula> (1,361)
C28H31ClN2O3

>  <MolWeight> (1,361)
479.01034

>  <Cat> (1,361)
S5641

>  <Name> (1,361)
Rhodamine B

>  <Target> (1,361)
Others

>  <CAS> (1,361)
81-88-9

>  <URL> (1,361)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/04272014552D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,362)
1363

>  <Formula> (1,362)
C20H18NO4+

>  <MolWeight> (1,362)
336.36122

>  <Cat> (1,362)
S9046

>  <Name> (1,362)
Berberine

>  <Form> (1,362)
free base

>  <CAS> (1,362)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/04272014552D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0560    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,363)
1364

>  <Formula> (1,363)
C14H22ClN3O5

>  <MolWeight> (1,363)
347.79458

>  <Cat> (1,363)
S9047

>  <Name> (1,363)
Leonurine Hydrochloride

>  <Form> (1,363)
free base

>  <CAS> (1,363)
24735-18-0

$$$$
S9038 Calycosin.cdx
csChFnd80/04272014552D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,364)
1365

>  <Formula> (1,364)
C16H12O5

>  <MolWeight> (1,364)
284.26348

>  <Cat> (1,364)
S9038

>  <Name> (1,364)
Calycosin

>  <Form> (1,364)
free base

>  <CAS> (1,364)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/04272014552D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
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(20R)Ginsenoside Rg3

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free base

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38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,370)
1371

>  <Formula> (1,370)
C42H72O13

>  <MolWeight> (1,370)
785.01328

>  <Cat> (1,370)
S9022

>  <Name> (1,370)
20S-Ginsenoside Rg3

>  <Form> (1,370)
free base

>  <CAS> (1,370)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,371)
1372

>  <Formula> (1,371)
C30H48O4

>  <MolWeight> (1,371)
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>  <Cat> (1,371)
S9040

>  <Name> (1,371)
Maslinic acid

>  <Form> (1,371)
free base

>  <CAS> (1,371)
4373-41-5

$$$$
S9344 DL-Methionine.cdx
csChFnd80/04272014552D

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1373

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C5H11NO2S

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S9344

>  <Name> (1,372)
DL-Methionine

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free base

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59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,373)
1374

>  <Formula> (1,373)
C15H22O5

>  <MolWeight> (1,373)
282.33218

>  <Cat> (1,373)
S9338

>  <Name> (1,373)
Octyl gallate

>  <Form> (1,373)
free base

>  <CAS> (1,373)
1034-01-1

$$$$
S5263 Pyrroloquinoline Quinone Disodium Salt.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,374)
1375

>  <Formula> (1,374)
C14H4N2Na2O8

>  <MolWeight> (1,374)
374.1697

>  <Cat> (1,374)
S5263

>  <Name> (1,374)
Pyrroloquinoline Quinone Disodium Salt

>  <Synonyms> (1,374)
pqq,methoxatin disodium salt

>  <Target> (1,374)
Others

>  <Form> (1,374)
disodium salt

>  <CAS> (1,374)
122628-50-6

>  <URL> (1,374)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/04272014552D

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>  <Mol_ID> (1,375)
1376

>  <Formula> (1,375)
C21H33N3O4

>  <MolWeight> (1,375)
391.50442

>  <Cat> (1,375)
S8660

>  <Name> (1,375)
GI254023X

>  <Synonyms> (1,375)
GI 4023

>  <Target> (1,375)
Immunology & Inflammation related

>  <Form> (1,375)
free base

>  <CAS> (1,375)
260264-93-5

>  <URL> (1,375)
http://selleckchem.com/products/gi254023x.html

$$$$
S5652 Elbasvir.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,376)
1377

>  <Formula> (1,376)
C49H55N9O7

>  <MolWeight> (1,376)
882.0171

>  <Cat> (1,376)
S5652

>  <Name> (1,376)
Elbasvir

>  <Synonyms> (1,376)
MK8742

>  <Target> (1,376)
HCV Protease

>  <Form> (1,376)
free base

>  <CAS> (1,376)
1370468-36-2

>  <URL> (1,376)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,377)
1378

>  <Formula> (1,377)
C20H21N3O2

>  <MolWeight> (1,377)
335.39964

>  <Cat> (1,377)
S8049

>  <Name> (1,377)
Tubastatin A

>  <Target> (1,377)
others

>  <CAS> (1,377)
1252003-15-8

>  <URL> (1,377)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/04272014552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,378)
1379

>  <Formula> (1,378)
C6H10O6

>  <MolWeight> (1,378)
178.14

>  <Cat> (1,378)
S4676

>  <Name> (1,378)
Gluconolactone

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
Others

>  <Form> (1,378)
Free Base

>  <CAS> (1,378)
90-80-2

>  <URL> (1,378)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/04272014552D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,379)
1380

>  <Formula> (1,379)
C4H7NO2S

>  <MolWeight> (1,379)
133.16888

>  <Cat> (1,379)
S4993

>  <Name> (1,379)
Timonacic

>  <Synonyms> (1,379)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (1,379)
Others

>  <Form> (1,379)
Free Base

>  <CAS> (1,379)
444-27-9

>  <URL> (1,379)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/04272014552D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,380)
1381

>  <Formula> (1,380)
C29H37N7O5S

>  <MolWeight> (1,380)
595.71298

>  <Cat> (1,380)
S5078

>  <Name> (1,380)
Osimertinib mesylate

>  <Synonyms> (1,380)
AZD9291 mesylate

>  <Target> (1,380)
EGFR

>  <Form> (1,380)
mesylate

>  <CAS> (1,380)
1421373-66-1

>  <URL> (1,380)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/04272014552D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,381)
1382

>  <Formula> (1,381)
C12H12ClN

>  <MolWeight> (1,381)
205.68338

>  <Cat> (1,381)
S5604

>  <Name> (1,381)
Diphenylamine Hydrochloride

>  <Synonyms> (1,381)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,381)
Others

>  <Form> (1,381)
Hydrochloride

>  <CAS> (1,381)
537-67-7

>  <URL> (1,381)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/04272014552D

  8  8  0  0  0  0  0  0  0  0999 V2000
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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
1383

>  <Formula> (1,382)
C5H3N3

>  <MolWeight> (1,382)
105.09742

>  <Cat> (1,382)
S5611

>  <Name> (1,382)
2-cyano-Pyrimidine

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Cysteine Protease

>  <Form> (1,382)
Free Base

>  <CAS> (1,382)
14080-23-0

>  <URL> (1,382)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,383)
1384

>  <Formula> (1,383)
C15H8N2O2

>  <MolWeight> (1,383)
248.23622

>  <Cat> (1,383)
S5686

>  <Name> (1,383)
Tryptanthrin

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
Immunology & Inflamm

>  <Form> (1,383)
Free Base

>  <CAS> (1,383)
13220-57-0

>  <URL> (1,383)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/04272014552D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,384)
1385

>  <Formula> (1,384)
C16H16N4O2S2

>  <MolWeight> (1,384)
360.45384

>  <Cat> (1,384)
S5696

>  <Name> (1,384)
JNJ0966

>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Others

>  <Form> (1,384)
Free Base

>  <CAS> (1,384)
315705-75-0

>  <URL> (1,384)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/04272014552D

 60 66  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,385)
1386

>  <Formula> (1,385)
C38H46F4N6O9S

>  <MolWeight> (1,385)
838.8652528

>  <Cat> (1,385)
S5720

>  <Name> (1,385)
Glecaprevir

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
HCV Protease

>  <Form> (1,385)
Free Base

>  <CAS> (1,385)
1365970-03-1

>  <URL> (1,385)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/04272014552D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,386)
1387

>  <Formula> (1,386)
C12H12N2

>  <MolWeight> (1,386)
184.23708

>  <Cat> (1,386)
S5752

>  <Name> (1,386)
Abametapir

>  <Synonyms> (1,386)
HA-44, BRN 0123183

>  <Target> (1,386)
Others

>  <Form> (1,386)
Free Base

>  <CAS> (1,386)
1762-34-1

>  <URL> (1,386)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/04272014552D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    6.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    6.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1180    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4775    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    7.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    9.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  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
  4  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
  8 12  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
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,387)
1388

>  <Formula> (1,387)
C16H20N7O6PS

>  <MolWeight> (1,387)
469.412061

>  <Cat> (1,387)
S5754

>  <Name> (1,387)
Baricitinib phosphate

>  <Synonyms> (1,387)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (1,387)
JAK

>  <Form> (1,387)
phosphate

>  <CAS> (1,387)
1187595-84-1

>  <URL> (1,387)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/04272014552D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    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
    7.2746   10.5000    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
    6.0622   11.2000    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
    4.8497   10.5000    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
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   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
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  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  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
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  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
M  END
>  <Mol_ID> (1,388)
1389

>  <Formula> (1,388)
C19H34O2

>  <MolWeight> (1,388)
294.47206

>  <Cat> (1,388)
S5759

>  <Name> (1,388)
Methyl linoleate

>  <Synonyms> (1,388)
Linoleic acid methyl ester

>  <Target> (1,388)
Others

>  <Form> (1,388)
Free Base

>  <CAS> (1,388)
112-63-0

>  <URL> (1,388)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/04272014552D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    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    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    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
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,389)
1390

>  <Formula> (1,389)
C17H13N3O2

>  <MolWeight> (1,389)
291.30402

>  <Cat> (1,389)
S5772

>  <Name> (1,389)
AS-8351

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
Histone Demethylase

>  <Form> (1,389)
Free Base

>  <CAS> (1,389)
796-42-9

>  <URL> (1,389)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/04272014552D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    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  1  0  0  0  0
  4  5  2  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
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  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
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
1391

>  <Formula> (1,390)
C16H17BrN2S

>  <MolWeight> (1,390)
349.28858

>  <Cat> (1,390)
S5791

>  <Name> (1,390)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
p53

>  <Form> (1,390)
hydrobromide 

>  <CAS> (1,390)
511296-88-1

>  <URL> (1,390)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/04272014552D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   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
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
1392

>  <Formula> (1,391)
C5H10N2O2S

>  <MolWeight> (1,391)
162.2101

>  <Cat> (1,391)
S5804

>  <Name> (1,391)
N-Acetylcysteine amide

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Immunology & Inflamm

>  <Form> (1,391)
Free Base

>  <CAS> (1,391)
38520-57-9

>  <URL> (1,391)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/04272014552D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    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  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
1393

>  <Formula> (1,392)
C11H15BrN2O

>  <MolWeight> (1,392)
271.1536

>  <Cat> (1,392)
S5810

>  <Name> (1,392)
UF010

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
HDAC

>  <Form> (1,392)
Free Base

>  <CAS> (1,392)
537672-41-6 

>  <URL> (1,392)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/04272014552D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,393)
1394

>  <Formula> (1,393)
C5H10ClN3S

>  <MolWeight> (1,393)
179.671

>  <Cat> (1,393)
S5811

>  <Name> (1,393)
Kevetrin hydrochloride

>  <Synonyms> (1,393)
Thioureidobutyronitrile HCl

>  <Target> (1,393)
p53

>  <Form> (1,393)
hydrochloride

>  <CAS> (1,393)
66592-89-0

>  <URL> (1,393)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,394)
1395

>  <Formula> (1,394)
C18H19F3N2O4S2

>  <MolWeight> (1,394)
448.4796696

>  <Cat> (1,394)
S5815

>  <Name> (1,394)
WAY-316606

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
Wnt/beta-catenin

>  <Form> (1,394)
Free Base

>  <CAS> (1,394)
915759-45-4

>  <URL> (1,394)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,395)
1396

>  <Formula> (1,395)
C75H70N6O6

>  <MolWeight> (1,395)
1151.3949

>  <Cat> (1,395)
S5816

>  <Name> (1,395)
pyrvinium

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
Anti-infection

>  <Form> (1,395)
Free Base

>  <CAS> (1,395)
3546-41-6

>  <URL> (1,395)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/04272014552D

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>  <Mol_ID> (1,396)
1397

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C21H16FN7O

>  <MolWeight> (1,396)
401.3964432

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S5818

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acalisib (GS-9820)

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CAL-120

>  <Target> (1,396)
PI3K

>  <Form> (1,396)
Free Base

>  <CAS> (1,396)
870281-34-8

>  <URL> (1,396)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/04272014552D

 14 14  0  0  0  0  0  0  0  0999 V2000
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p-Coumaric acid ethyl ester

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N/A

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Immunology & Inflamm

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ethyl ester

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7362-39-2

>  <URL> (1,397)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

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csChFnd80/04272014552D

 16 16  0  0  0  0  0  0  0  0999 V2000
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1399

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>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
E1 Activating

>  <Form> (1,398)
Free Base

>  <CAS> (1,398)
65836-72-8

>  <URL> (1,398)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/04272014552D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,399)
1400

>  <Formula> (1,399)
C26H37N5O2

>  <MolWeight> (1,399)
451.60428

>  <Cat> (1,399)
S5842

>  <Name> (1,399)
Cabergoline

>  <Synonyms> (1,399)
FCE-21336

>  <Target> (1,399)
Dopamine Receptor

>  <Form> (1,399)
Free Base

>  <CAS> (1,399)
81409-90-7

>  <URL> (1,399)
http://www.selleckchem.com/products/cabergoline.html

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csChFnd80/04272014552D

 12 12  0  0  0  0  0  0  0  0999 V2000
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1401

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C6H6Br6

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>  <Cat> (1,400)
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>  <Name> (1,400)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,400)
NSC7908

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JAK

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Free Base

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1837-91-8

>  <URL> (1,400)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,401)
1402

>  <Formula> (1,401)
C16H15N3O3

>  <MolWeight> (1,401)
297.3086

>  <Cat> (1,401)
S5903

>  <Name> (1,401)
JANEX-1

>  <Synonyms> (1,401)
WHI-P131

>  <Target> (1,401)
JAK

>  <Form> (1,401)
Free Base

>  <CAS> (1,401)
202475-60-3

>  <URL> (1,401)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/04272014552D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,402)
1403

>  <Formula> (1,402)
C16H13Br2N3O3

>  <MolWeight> (1,402)
455.10072

>  <Cat> (1,402)
S5904

>  <Name> (1,402)
WHI-P97

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
JAK

>  <Form> (1,402)
Free Base

>  <CAS> (1,402)
211555-05-4

>  <URL> (1,402)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/04272014552D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,403)
1404

>  <Formula> (1,403)
C8H16N2O4

>  <MolWeight> (1,403)
204.22364

>  <Cat> (1,403)
S5905

>  <Name> (1,403)
Suberohydroxamic acid

>  <Synonyms> (1,403)
suberic bishydroxamic acid

>  <Target> (1,403)
HDAC

>  <Form> (1,403)
Free Base

>  <CAS> (1,403)
38937-66-5

>  <URL> (1,403)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/04272014552D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,404)
1405

>  <Formula> (1,404)
C19H25N7O2

>  <MolWeight> (1,404)
383.4475

>  <Cat> (1,404)
S5909

>  <Name> (1,404)
Anagliptin

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
DPP-4

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
739366-20-2

>  <URL> (1,404)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/04272014552D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,405)
1406

>  <Formula> (1,405)
C21H16N2O2S

>  <MolWeight> (1,405)
360.42894

>  <Cat> (1,405)
S5913

>  <Name> (1,405)
Cambinol

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
TNF-alpha

>  <Form> (1,405)
Free Base

>  <CAS> (1,405)
14513-15-6

>  <URL> (1,405)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
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S5914

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Sirtuin

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>  <CAS> (1,406)
420831-40-9

>  <URL> (1,406)
http://www.selleckchem.com/products/ak-7.html

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csChFnd80/04272014552D

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>  <Mol_ID> (1,407)
1408

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C22H26N4O3

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394.46684

>  <Cat> (1,407)
S5916

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GSK 5959

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N/A

>  <Target> (1,407)
Epigenetic Reader Do

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
901245-65-6

>  <URL> (1,407)
http://www.selleckchem.com/products/gsk-5959.html

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csChFnd80/04272014552D

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1409

>  <Formula> (1,408)
C22H23N5O2

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389.45032

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S5917

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GLPG0778, GSK2586184

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JAK

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Free Base

>  <CAS> (1,408)
1206163-45-2

>  <URL> (1,408)
http://www.selleckchem.com/products/solcitinib.html

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csChFnd80/04272014552D

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1410

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C22H15FN4O2S

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N/A

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Sirtuin

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Free Base

>  <CAS> (1,409)
374922-43-7

>  <URL> (1,409)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/04272014552D

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Autophagy

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>  <CAS> (1,410)
1370032-19-1

>  <URL> (1,410)
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$$$$

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471-05-6

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>  <Formula> (1,412)
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PT2385

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>  <Target> (1,412)
HIF

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
1672665-49-4

>  <URL> (1,412)
http://www.selleckchem.com/products/pt2385.html

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>  <Formula> (1,413)
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>  <MolWeight> (1,413)
377.715581

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S8409

>  <Name> (1,413)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Epigenetic Reader Do

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
18228-17-6

>  <URL> (1,413)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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csChFnd80/04272014552D

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>  <CAS> (1,414)
1362850-20-1

>  <URL> (1,414)
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csChFnd80/04272014552D

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1446261-44-4

>  <URL> (1,415)
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  1  7  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (1,416)
1417

>  <Formula> (1,416)
C24H18ClN3O3

>  <MolWeight> (1,416)
431.87102

>  <Cat> (1,416)
S8654

>  <Name> (1,416)
ex229 (compound 991)

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
AMPK

>  <Form> (1,416)
Free Base

>  <CAS> (1,416)
1219739-36-2

>  <URL> (1,416)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/04272014552D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 32 33  1  0  0  0  0
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 13 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,417)
1418

>  <Formula> (1,417)
C34H48N4O4

>  <MolWeight> (1,417)
576.76932

>  <Cat> (1,417)
S8702

>  <Name> (1,417)
EBI-2511

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
EZH1/2

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
2098546-05-3

>  <URL> (1,417)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/04272014552D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,418)
1419

>  <Formula> (1,418)
C20H21N3O5S

>  <MolWeight> (1,418)
415.46284

>  <Cat> (1,418)
S8714

>  <Name> (1,418)
INCB057643

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Epigenetic Reader Do

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
1820889-23-3

>  <URL> (1,418)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/04272014552D

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Epigenetic Reader Do

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>  <CAS> (1,419)
2138861-99-9

>  <URL> (1,419)
http://www.selleckchem.com/products/abbv-744.html

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N/A

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CDK

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>  <CAS> (1,420)
1414943-88-6

>  <URL> (1,420)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

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N/A

>  <Target> (1,421)
PI3K

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>  <CAS> (1,421)
1225037-39-7

>  <URL> (1,421)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

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2130033-55-3

>  <URL> (1,422)
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M  END
>  <Mol_ID> (1,423)
1424

>  <Formula> (1,423)
C22H18N4

>  <MolWeight> (1,423)
338.40512

>  <Cat> (1,423)
S8749

>  <Name> (1,423)
MBQ-167

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Rho

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
2097938-73-1

>  <URL> (1,423)
http://www.selleckchem.com/products/mbq-167.html

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csChFnd80/04272014552D

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>  <Mol_ID> (1,424)
1425

>  <Formula> (1,424)
C21H25F3N6O2

>  <MolWeight> (1,424)
450.4574096

>  <Cat> (1,424)
S8752

>  <Name> (1,424)
leniolisib(CDZ 173)

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
PI3K

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
1354690-24-6

>  <URL> (1,424)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/04272014552D

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1426

>  <Formula> (1,425)
C29H24FN7O

>  <MolWeight> (1,425)
505.5455632

>  <Cat> (1,425)
S8761

>  <Name> (1,425)
Adavivint (SM04690)

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Wnt/beta-catenin

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
1467093-03-3

>  <URL> (1,425)
http://www.selleckchem.com/products/adavivint.html

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csChFnd80/04272014552D

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>  <Mol_ID> (1,426)
1427

>  <Formula> (1,426)
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>  <MolWeight> (1,426)
296.32384

>  <Cat> (1,426)
S8763

>  <Name> (1,426)
ZL0420

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
Epigenetic Reader Do

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
2229039-45-4

>  <URL> (1,426)
http://www.selleckchem.com/products/zl0420.html

$$$$

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 15 20  1  0  0  0  0
 18 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
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 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
 26 33  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
M  END
>  <Mol_ID> (1,432)
1433

>  <Formula> (1,432)
C22H21F3N6O2

>  <MolWeight> (1,432)
458.4363496

>  <Cat> (1,432)
S8801

>  <Name> (1,432)
CC-90003

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
ERK

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
1621999-82-3

>  <URL> (1,432)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/04272014552D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   18.1476    4.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2444    5.6325    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
  3 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
 12 16  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 17  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 26  1  0  0  0  0
 21 26  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 32  1  0  0  0  0
 27 32  2  0  0  0  0
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 19 33  1  0  0  0  0
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  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
1434

>  <Formula> (1,433)
C27H19ClN2O3

>  <MolWeight> (1,433)
454.90436

>  <Cat> (1,433)
S8803

>  <Name> (1,433)
MK-3903

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
AMPK

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
1219737-12-8

>  <URL> (1,433)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/04272014552D

 23 25  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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  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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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 13  8  2  0  0  0  0
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 16 17  2  0  0  0  0
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 17 21  1  0  0  0  0
 12 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
1435

>  <Formula> (1,434)
C17H13ClN2O3

>  <MolWeight> (1,434)
328.74972

>  <Cat> (1,434)
S8813

>  <Name> (1,434)
LIT-927

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
CXCR

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
2172879-52-4

>  <URL> (1,434)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/04272014552D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4399    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> (1,435)
1436

>  <Formula> (1,435)
C8H8O4

>  <MolWeight> (1,435)
168.14672

>  <Cat> (1,435)
S9352

>  <Name> (1,435)
Homogentisic Acid

>  <Synonyms> (1,435)
Melanic acid; 2,5-dihydroxyphenylacetic acid

>  <Target> (1,435)
Others

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
451-13-8

>  <URL> (1,435)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/04272014552D

 16 17  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
  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
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  7 12  1  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,436)
1437

>  <Formula> (1,436)
C13H10O3

>  <MolWeight> (1,436)
214.2167

>  <Cat> (1,436)
S9355

>  <Name> (1,436)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
606-12-2

>  <URL> (1,436)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/04272014552D

 44 48  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,437)
C28H32O16

>  <MolWeight> (1,437)
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>  <Cat> (1,437)
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Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
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>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
55033-90-4

>  <URL> (1,437)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

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>  <Mol_ID> (1,438)
1439

>  <Formula> (1,438)
C31H42O17

>  <MolWeight> (1,438)
686.65498

>  <Cat> (1,438)
S9473

>  <Name> (1,438)
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>  <Target> (1,438)
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>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
39011-92-2

>  <URL> (1,438)
http://www.selleckchem.com/products/nuzhenide.html

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csChFnd80/04272014552D

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1440

>  <Formula> (1,439)
C24H28O7

>  <MolWeight> (1,439)
428.47492

>  <Cat> (1,439)
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>  <Name> (1,439)
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>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
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>  <Form> (1,439)
Free Base

>  <CAS> (1,439)
72463-77-5

>  <URL> (1,439)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

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    4.8545    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    3.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436   10.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5388    5.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    3.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 14 17  1  0  0  0  0
  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 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> (1,440)
1441

>  <Formula> (1,440)
C30H48O6

>  <MolWeight> (1,440)
504.69852

>  <Cat> (1,440)
S9502

>  <Name> (1,440)
Madecassic acid

>  <Synonyms> (1,440)
Brahmic acid

>  <Target> (1,440)
Immunology & Inflamm

>  <Form> (1,440)
Free Base

>  <CAS> (1,440)
2438-80-4

>  <URL> (1,440)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/04272014552D

 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> (1,441)
1442

>  <Formula> (1,441)
C17H16O5

>  <MolWeight> (1,441)
300.30594

>  <Cat> (1,441)
S9552

>  <Name> (1,441)
Farrerol

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Others

>  <Form> (1,441)
Free Base

>  <CAS> (1,441)
24211-30-1

>  <URL> (1,441)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/04272014552D

 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
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (1,442)
1443

>  <Formula> (1,442)
C36H49N5O8S

>  <MolWeight> (1,442)
711.86796

>  <Cat> (1,442)
S9567

>  <Name> (1,442)
Indinavir Sulfate

>  <Synonyms> (1,442)
Crixivan, L-735524, MK-639

>  <Target> (1,442)
HIV Protease

>  <Form> (1,442)
Sulfate

>  <CAS> (1,442)
157810-81-6

>  <URL> (1,442)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/04272014552D

  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> (1,443)
1444

>  <Formula> (1,443)
C7H6O2

>  <MolWeight> (1,443)
122.12134

>  <Cat> (1,443)
S5688

>  <Name> (1,443)
Tropolone

>  <Synonyms> (1,443)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (1,443)
Others

>  <Form> (1,443)
free base

>  <CAS> (1,443)
533-75-5

>  <URL> (1,443)
http://selleckchem.com/products/.html

$$$$

csChFnd80/04272014552D

 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> (1,444)
1445

>  <Formula> (1,444)
C10H8O5

>  <MolWeight> (1,444)
208.16752

>  <Cat> (1,444)
S9503

>  <Name> (1,444)
Fraxetin

>  <Synonyms> (1,444)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,444)
Others

>  <Form> (1,444)
free base

>  <CAS> (1,444)
574-84-5

>  <URL> (1,444)
http://selleckchem.com/products/.html

$$$$

csChFnd80/04272014552D

 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> (1,445)
1446

>  <Formula> (1,445)
C6H10O6

>  <MolWeight> (1,445)
178.14

>  <Cat> (1,445)
S6182

>  <Name> (1,445)
L-Gulono-1,4-lactone

>  <Synonyms> (1,445)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,445)
Others

>  <Form> (1,445)
free base

>  <CAS> (1,445)
1128-23-0

>  <URL> (1,445)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/04272014552D

 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> (1,446)
1447

>  <Formula> (1,446)
C15H24O

>  <MolWeight> (1,446)
220.35046

>  <Cat> (1,446)
S6202

>  <Name> (1,446)
Butylated hydroxytoluene

>  <Synonyms> (1,446)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (1,446)
Others

>  <Form> (1,446)
free base

>  <CAS> (1,446)
128-37-0

>  <URL> (1,446)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/04272014552D

  5  4  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    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
    4.8497    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
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1448

>  <Formula> (1,447)
C4H10O

>  <MolWeight> (1,447)
74.1216

>  <Cat> (1,447)
S6206

>  <Name> (1,447)
1-Butanol

>  <Synonyms> (1,447)
n-Butanol, Butyl alcohol, Butylic alcohol, n-Propylcarbinol

>  <Target> (1,447)
Others

>  <Form> (1,447)
free base

>  <CAS> (1,447)
71-36-3

>  <URL> (1,447)
http://www.selleck.cn/products/1-butanol.html

$$$$

csChFnd80/04272014552D

 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> (1,448)
1449

>  <Formula> (1,448)
C19H30O5

>  <MolWeight> (1,448)
338.4385

>  <Cat> (1,448)
S6229

>  <Name> (1,448)
Lauryl gallate

>  <Synonyms> (1,448)
Dodecyl gallate

>  <Target> (1,448)
Others

>  <Form> (1,448)
free base

>  <CAS> (1,448)
1166-52-5

>  <URL> (1,448)
http://www.selleck.cn/products/lauryl-gallate.html

$$$$

csChFnd80/04272014552D

 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> (1,449)
1450

>  <Formula> (1,449)
C7H6O5

>  <MolWeight> (1,449)
170.11954

>  <Cat> (1,449)
S6018

>  <Name> (1,449)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
Others

>  <Form> (1,449)
free base

>  <CAS> (1,449)
610-02-6

>  <URL> (1,449)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/04272014552D

 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> (1,450)
1451

>  <Formula> (1,450)
C9H14N3Na2O14P3

>  <MolWeight> (1,450)
527.119983

>  <Cat> (1,450)
S6077

>  <Name> (1,450)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
DNA/RNA Synthesis

>  <Form> (1,450)
disodium salt

>  <CAS> (1,450)
36051-68-0

>  <URL> (1,450)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/04272014552D

 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> (1,451)
1452

>  <Formula> (1,451)
C29H50O2

>  <MolWeight> (1,451)
430.7061

>  <Cat> (1,451)
S6104

>  <Name> (1,451)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
Vitamin

>  <Form> (1,451)
free base

>  <CAS> (1,451)
10191-41-0

>  <URL> (1,451)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/04272014552D

 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> (1,452)
1453

>  <Formula> (1,452)
C5H6N2O4

>  <MolWeight> (1,452)
158.11214

>  <Cat> (1,452)
S6111

>  <Name> (1,452)
L-Hydroorotic acid

>  <Synonyms> (1,452)
L-dihydroorotate

>  <Target> (1,452)
Others

>  <Form> (1,452)
free base

>  <CAS> (1,452)
5988-19-2

>  <URL> (1,452)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/04272014552D

 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> (1,453)
1454

>  <Formula> (1,453)
C57H98O6

>  <MolWeight> (1,453)
879.38442

>  <Cat> (1,453)
S6125

>  <Name> (1,453)
Glycerol trilinoleate

>  <Synonyms> (1,453)
Trilinolein

>  <Target> (1,453)
Others

>  <Form> (1,453)
free base

>  <CAS> (1,453)
537-40-6

>  <URL> (1,453)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/04272014552D

 11 11  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
    3.6373    4.2000    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
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,454)
1455

>  <Formula> (1,454)
C8H8O3

>  <MolWeight> (1,454)
152.14732

>  <Cat> (1,454)
S6154

>  <Name> (1,454)
2-Hydroxyphenylacetic acid

>  <Synonyms> (1,454)
2-Hydroxybenzeneacetate, ortho-Hydroxyphenylacetic acid

>  <Target> (1,454)
Others

>  <Form> (1,454)
free base

>  <CAS> (1,454)
614-75-5

>  <URL> (1,454)
http://www.selleck.cn/products/2-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/04272014552D

 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> (1,455)
1456

>  <Formula> (1,455)
C9H10O2

>  <MolWeight> (1,455)
150.1745

>  <Cat> (1,455)
S6254

>  <Name> (1,455)
Hydrocinnamic acid

>  <Synonyms> (1,455)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,455)
Others

>  <Form> (1,455)
free base

>  <CAS> (1,455)
501-52-0

>  <URL> (1,455)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/04272014552D

 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> (1,456)
1457

>  <Formula> (1,456)
C9H10O4

>  <MolWeight> (1,456)
182.1733

>  <Cat> (1,456)
S6338

>  <Name> (1,456)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,456)
Dihydrocaffeic acid

>  <Target> (1,456)
Others

>  <Form> (1,456)
free base

>  <CAS> (1,456)
1078-61-1

>  <URL> (1,456)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/04272014552D

 29 30  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (1,457)
8-Methyltocol

>  <Target> (1,457)
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free base

>  <CAS> (1,457)
119-13-1

>  <URL> (1,457)
http://www.selleck.cn/products/delta-tocopherol.html

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1459

>  <Formula> (1,458)
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>  <Name> (1,458)
dBET1

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Epigenetic Reader Do

>  <Form> (1,458)
free base

>  <CAS> (1,458)
1799711-21-9

>  <URL> (1,458)
http://www.selleck.cn/products/bet1.html

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>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Immunology & Inflamm

>  <Form> (1,459)
free base

>  <CAS> (1,459)
1323403-33-3

>  <URL> (1,459)
http://www.selleck.cn/products/iberdomide.html

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1622902-68-4

>  <URL> (1,461)
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1890169-95-5

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Autophagy

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free base

>  <CAS> (1,463)
1462249-75-7

>  <URL> (1,463)
http://www.selleck.cn/products/pfk158.html

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S8808

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DC661

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N/A

>  <Target> (1,464)
Autophagy

>  <Form> (1,464)
free base

>  <CAS> (1,464)
1872387-43-3

>  <URL> (1,464)
http://www.selleck.cn/products/dc661.html

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csChFnd80/04272014552D

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1466

>  <Formula> (1,465)
C5H7N3O

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125.12858

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S6021

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5-Methylcytosine

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Others

>  <Form> (1,465)
free base

>  <CAS> (1,465)
554-01-8

>  <URL> (1,465)
http://www.selleck.cn/products/5-methylcytosine.html

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csChFnd80/04272014552D

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1467

>  <Formula> (1,466)
C21H19ClNO4+

>  <MolWeight> (1,466)
384.83286

>  <Cat> (1,466)
S1292

>  <Name> (1,466)
Chelerythrine Chloride

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
PKC

>  <Form> (1,466)
Chloride

>  <CAS> (1,466)
3895-92-9

>  <URL> (1,466)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

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1468

>  <Formula> (1,467)
C18H21F2N7O

>  <MolWeight> (1,467)
389.4024464

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S8804

>  <Name> (1,467)
PF-06700841

>  <Synonyms> (1,467)
PF-841

>  <Target> (1,467)
JAK

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Free Base

>  <CAS> (1,467)
1883299-62-4

>  <URL> (1,467)
http://www.selleck.cn/products/pf-06700841.html

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 10  5  1  0  0  0  0
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 15 31  2  0  0  0  0
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M  END
>  <Mol_ID> (1,468)
1469

>  <Formula> (1,468)
C33H31Cl2N3O5

>  <MolWeight> (1,468)
620.52234

>  <Cat> (1,468)
S8846

>  <Name> (1,468)
compound 3i (666-15)

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Epigenetic Reader Do

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
1433286-70-4

>  <URL> (1,468)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/04272014552D

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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
  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
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 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,469)
1470

>  <Formula> (1,469)
C19H17N3O

>  <MolWeight> (1,469)
303.35778

>  <Cat> (1,469)
S2382

>  <Name> (1,469)
Evodiamine

>  <Synonyms> (1,469)
Isoevodiamine

>  <Target> (1,469)
NF-¦ÊB

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
518-17-2

>  <URL> (1,469)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/04272014552D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.6791    1.4213    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
  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
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
1471

>  <Formula> (1,470)
C15H8O6

>  <MolWeight> (1,470)
284.22042

>  <Cat> (1,470)
S2400

>  <Name> (1,470)
Rheic Acid

>  <Synonyms> (1,470)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,470)
Immunology & Inflamm

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
478-43-3

>  <URL> (1,470)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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>  <Mol_ID> (1,471)
1472

>  <Formula> (1,471)
C23H21N5O3

>  <MolWeight> (1,471)
415.44454

>  <Cat> (1,471)
S2780

>  <Name> (1,471)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Epigenetic Reader Do

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
1300031-49-5

>  <URL> (1,471)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/04272014552D

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M  END
>  <Mol_ID> (1,472)
1473

>  <Formula> (1,472)
C13H8Cl2N2O4

>  <MolWeight> (1,472)
327.11962

>  <Cat> (1,472)
S3030

>  <Name> (1,472)
Niclosamide

>  <Synonyms> (1,472)
Niclocide

>  <Target> (1,472)
STAT

>  <Form> (1,472)
Free Base

>  <CAS> (1,472)
50-65-7

>  <URL> (1,472)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/04272014552D

  4  3  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (1,473)
1474

>  <Formula> (1,473)
C2H7NS

>  <MolWeight> (1,473)
77.14868

>  <Cat> (1,473)
S6402

>  <Name> (1,473)
2-Aminoethanethiol

>  <Synonyms> (1,473)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (1,473)
Others

>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
60-23-1

>  <URL> (1,473)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/04272014552D

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 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,474)
1475

>  <Formula> (1,474)
C23H26N6O2

>  <MolWeight> (1,474)
418.49154

>  <Cat> (1,474)
S6414

>  <Name> (1,474)
Apilimod

>  <Synonyms> (1,474)
STA-5326

>  <Target> (1,474)
PI3K

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
541550-19-0

>  <URL> (1,474)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/04272014552D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,475)
1476

>  <Formula> (1,475)
C35H52O5S2

>  <MolWeight> (1,475)
616.91438

>  <Cat> (1,475)
S6420

>  <Name> (1,475)
AGI 10674 

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
Others

>  <Form> (1,475)
Free Base

>  <CAS> (1,475)
216167-82-7

>  <URL> (1,475)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/04272014552D

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>  <Mol_ID> (1,476)
1477

>  <Formula> (1,476)
C29H36O15

>  <MolWeight> (1,476)
624.58714

>  <Cat> (1,476)
S6426

>  <Name> (1,476)
Hesperidin methylchalcone

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Others

>  <Form> (1,476)
Free Base

>  <CAS> (1,476)
24292-52-2

>  <URL> (1,476)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/04272014552D

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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
1478

>  <Formula> (1,477)
C4H8MgN2O4

>  <MolWeight> (1,477)
172.42232

>  <Cat> (1,477)
S6436

>  <Name> (1,477)
magnesium 2-aminoacetate

>  <Synonyms> (1,477)
Magnesium glycinate

>  <Target> (1,477)
Others

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
14783-68-7

>  <URL> (1,477)
http://www.selleck.cn/products/magnesium-2-aminoacetate.html

$$$$

csChFnd80/04272014552D

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 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
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 27 32  1  0  0  0  0
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 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
1479

>  <Formula> (1,478)
C33H44N4O10

>  <MolWeight> (1,478)
656.72326

>  <Cat> (1,478)
S6441

>  <Name> (1,478)
Riboflavin Tetrabutyrate

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Others

>  <Form> (1,478)
Tetrabutyrate

>  <CAS> (1,478)
752-56-7 

>  <URL> (1,478)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/04272014552D

 48 52  0  0  0  0  0  0  0  0999 V2000
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  6 27  1  0  0  0  0
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 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,479)
1480

>  <Formula> (1,479)
C34H31CuN4Na3O6

>  <MolWeight> (1,479)
724.14845

>  <Cat> (1,479)
S6445

>  <Name> (1,479)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Others

>  <Form> (1,479)
sodium copper salt

>  <CAS> (1,479)
11006-34-1

>  <URL> (1,479)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/04272014552D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (1,480)
1481

>  <Formula> (1,480)
C23H18N6O2

>  <MolWeight> (1,480)
410.42802

>  <Cat> (1,480)
S7137

>  <Name> (1,480)
GLPG0634 analogue

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
JAK

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
1206101-20-3

>  <URL> (1,480)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/04272014552D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9833    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4081    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6206    4.2000    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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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> (1,481)
1482

>  <Formula> (1,481)
C31H39N7O2

>  <MolWeight> (1,481)
541.68706

>  <Cat> (1,481)
S7164

>  <Name> (1,481)
GSK343

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
Histone Methyltransf

>  <Form> (1,481)
Free Base

>  <CAS> (1,481)
1346704-33-3

>  <URL> (1,481)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/04272014552D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   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    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
    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
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   10.0861    0.0000 O   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
    7.0693    6.0917    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  2  0  0  0  0
  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> (1,482)
1483

>  <Formula> (1,482)
C19H18N4O3

>  <MolWeight> (1,482)
350.37122

>  <Cat> (1,482)
S8684

>  <Name> (1,482)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
JAK

>  <Form> (1,482)
Free Base

>  <CAS> (1,482)
1443235-95-7

>  <URL> (1,482)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/04272014552D

 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
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6836    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.1246    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
  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
 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
  7 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  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 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
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,483)
1484

>  <Formula> (1,483)
C23H20FN7O

>  <MolWeight> (1,483)
429.4496032

>  <Cat> (1,483)
S8693

>  <Name> (1,483)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
PI3K

>  <Form> (1,483)
Free Base

>  <CAS> (1,483)
2088525-31-7

>  <URL> (1,483)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/04272014552D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1544    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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1628607-64-6

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JAK

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935666-88-9

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http://www.selleck.cn/products/AZD1480.html

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Pim

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587852-28-6

>  <URL> (1,490)
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p38 MAPK

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271576-80-8

>  <URL> (1,491)
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    4.2882    0.6779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    0.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4093    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5853    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    2.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9963    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2766    2.2907    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
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  5  9  2  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
 11 15  2  0  0  0  0
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 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  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
 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> (1,498)
1499

>  <Formula> (1,498)
C19H18N4OS

>  <MolWeight> (1,498)
350.43742

>  <Cat> (1,498)
S6565

>  <Name> (1,498)
JK184

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Hedgehog/Smoothened

>  <Form> (1,498)
free base

>  <CAS> (1,498)
315703-52-7

>  <URL> (1,498)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/04272014552D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  5  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
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   16.9741    3.5000    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 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
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   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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> (1,499)
1500

>  <Formula> (1,499)
C20H25F3N6O3

>  <MolWeight> (1,499)
454.4461096

>  <Cat> (1,499)
S6577

>  <Name> (1,499)
PKC-theta inhibitor

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
PKC

>  <Form> (1,499)
free base

>  <CAS> (1,499)
736048-65-0

>  <URL> (1,499)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/04272014552D

 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
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    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
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   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,500)
1501

>  <Formula> (1,500)
C18H23ClN4O

>  <MolWeight> (1,500)
346.85442

>  <Cat> (1,500)
S8438

>  <Name> (1,500)
T-3775440 HCl

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
Histone Demethylase

>  <Form> (1,500)
HCl

>  <CAS> (1,500)
1422535-52-1

>  <URL> (1,500)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/04272014552D

 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
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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
 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> (1,501)
1502

>  <Formula> (1,501)
C21H17N3O2S

>  <MolWeight> (1,501)
375.44358

>  <Cat> (1,501)
S8704

>  <Name> (1,501)
iCRT14

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
Wnt/beta-catenin

>  <Form> (1,501)
free base

>  <CAS> (1,501)
677331-12-3

>  <URL> (1,501)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/04272014552D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
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1503

>  <Formula> (1,502)
C21H24N4O4

>  <MolWeight> (1,502)
396.43966

>  <Cat> (1,502)
S8743

>  <Name> (1,502)
SKLB-23bb

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
HDAC

>  <Form> (1,502)
free base

>  <CAS> (1,502)
1815580-06-3

>  <URL> (1,502)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

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>  <Formula> (1,503)
C34H38N2O4

>  <MolWeight> (1,503)
538.67652

>  <Cat> (1,503)
S8818

>  <Name> (1,503)
V-9302

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Amino acid transport

>  <Form> (1,503)
free base

>  <CAS> (1,503)
1855871-76-9

>  <URL> (1,503)
http://www.selleck.cn/products/v-9302.html

$$$$
