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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)
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$$$$
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csChFnd80/08142017482D

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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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$$$$
untitled.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (3)
8

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C19H25BN4O4

>  <MolWeight> (3)
384.2372

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Bortezomib (Velcade)

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MG-341, PS-341

>  <Target> (3)
Proteasome

>  <Form> (3)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (4)
13

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (5)
19

>  <Formula> (5)
C21H23N3O2

>  <MolWeight> (5)
349.42622

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (6)
25

>  <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)
26

>  <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)
27

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C51H79NO13

>  <MolWeight> (8)
914.17186

>  <Cat> (8)
S1039

>  <Name> (8)
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
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M  END
>  <Mol_ID> (9)
29

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (10)
31

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (11)
32

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (12)
33

>  <Formula> (12)
C14H23Cl2N3O

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320.25792

>  <Cat> (12)
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)
34

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (14)
35

>  <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)
36

>  <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)
37

>  <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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csChFnd80/08142017482D

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>  <Mol_ID> (17)
38

>  <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)
39

>  <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)
41

>  <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
csChFnd80/08142017482D

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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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csChFnd80/08142017482D

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>  <Mol_ID> (21)
43

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C26H31N3O5

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S1069

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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

$$$$
1.cdx
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N/A

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PI3K 

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Free Base

>  <CAS> (22)
475110-96-4

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

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GSK-3 

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

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

$$$$
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>  <Mol_ID> (24)
46

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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
csChFnd80/08142017482D

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>  <Mol_ID> (25)
47

>  <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)
48

>  <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)
50

>  <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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160003-66-7

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IGF-1R

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475488-23-4

>  <URL> (30)
http://www.selleckchem.com/products/NVP-ADW742.html

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HDAC 

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783355-60-2

>  <URL> (31)
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587871-26-9

>  <URL> (32)
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>  <Mol_ID> (33)
57

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C44H47F2N9O5S

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851.9630864

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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

>  <CAS> (33)
1089283-49-7

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

$$$$
LAQ824.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (34)
59

>  <Formula> (34)
C22H25N3O3

>  <MolWeight> (34)
379.4522

>  <Cat> (34)
S1095

>  <Name> (34)
LAQ824 (Dacinostat)

>  <Synonyms> (34)
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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M  END
>  <Mol_ID> (35)
60

>  <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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>  <Formula> (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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74

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C53H83NO14

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Everolimus (RAD001)

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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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76

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>  <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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C25H24ClN7OS

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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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78

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N/A

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PARP 

>  <Form> (44)
Free Base

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

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

$$$$
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>  <Mol_ID> (45)
79

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (46)
81

>  <Formula> (46)
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>  <Synonyms> (46)
N/A

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

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

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

$$$$
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M  END
>  <Mol_ID> (47)
84

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (48)
86

>  <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
csChFnd80/08142017482D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
87

>  <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
csChFnd80/08142017482D

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 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (50)
90

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (51)
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>  <Formula> (51)
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>  <MolWeight> (51)
853.90614

>  <Cat> (51)
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>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (52)
95

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (53)
96

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (54)
99

>  <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
csChFnd80/08142017482D

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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
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  6  7  1  0  0  0  0
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  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
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 30 33  2  0  0  0  0
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (60)
111

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (61)
112

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (62)
114

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (63)
119

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (64)
120

>  <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
csChFnd80/08142017482D

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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (65)
122

>  <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
csChFnd80/08142017482D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (66)
123

>  <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
csChFnd80/08142017482D

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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)
124

>  <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
csChFnd80/08142017482D

 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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 10  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (68)
126

>  <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
csChFnd80/08142017482D

  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
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (69)
127

>  <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
csChFnd80/08142017482D

 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
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M  END
>  <Mol_ID> (70)
129

>  <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
csChFnd80/08142017482D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  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)
130

>  <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
csChFnd80/08142017482D

 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
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    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  6 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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)
131

>  <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
csChFnd80/08142017482D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (73)
133

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (74)
134

>  <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
csChFnd80/08142017482D

 47 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (75)
135

>  <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
csChFnd80/08142017482D

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 10  5  1  0  0  0  0
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 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (76)
136

>  <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
csChFnd80/08142017482D

 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
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 12  7  1  6  0  0  0
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M  END
>  <Mol_ID> (77)
138

>  <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
csChFnd80/08142017482D

 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
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 10  5  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (78)
139

>  <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
csChFnd80/08142017482D

 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
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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
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 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
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 10 21  1  6  0  0  0
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 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)
140

>  <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
csChFnd80/08142017482D

 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
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M  END
>  <Mol_ID> (80)
142

>  <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
csChFnd80/08142017482D

 27 29  0  0  0  0  0  0  0  0999 V2000
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443797-96-4

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

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N/A

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Beta Amyloid

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Complex

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81065-76-1

>  <URL> (82)
http://www.selleckchem.com/products/euk-134.html

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Gamma-secretase

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1146699-66-2

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

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mTOR 

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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
csChFnd80/08142017482D

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>  <Mol_ID> (86)
168

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (87)
169

>  <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
csChFnd80/08142017482D

  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
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M  END
>  <Mol_ID> (88)
185

>  <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
csChFnd80/08142017482D

  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)
186

>  <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
csChFnd80/08142017482D

  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
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M  END
>  <Mol_ID> (90)
188

>  <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
csChFnd80/08142017482D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
191

>  <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
csChFnd80/08142017482D

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 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (92)
193

>  <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
csChFnd80/08142017482D

 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
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M  END
>  <Mol_ID> (93)
205

>  <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
csChFnd80/08142017482D

 14 15  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
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  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (94)
206

>  <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
csChFnd80/08142017482D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 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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 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (95)
207

>  <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
csChFnd80/08142017482D

 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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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4 10  1  0  0  0  0
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  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (96)
208

>  <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
csChFnd80/08142017482D

 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
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    3.7563    0.2674    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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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (97)
210

>  <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
csChFnd80/08142017482D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (98)
211

>  <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
csChFnd80/08142017482D

 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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M  END
>  <Mol_ID> (99)
213

>  <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
csChFnd80/08142017482D

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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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M  END
>  <Mol_ID> (100)
214

>  <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
csChFnd80/08142017482D

 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
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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
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 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)
215

>  <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
csChFnd80/08142017482D

 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
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    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (102)
222

>  <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
csChFnd80/08142017482D

 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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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 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
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 19 20  1  0  0  0  0
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 26 11  1  0  0  0  0
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M  END
>  <Mol_ID> (103)
223

>  <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
csChFnd80/08142017482D

 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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M  END
>  <Mol_ID> (104)
226

>  <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
csChFnd80/08142017482D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (105)
227

>  <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
csChFnd80/08142017482D

 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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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (106)
228

>  <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
csChFnd80/08142017482D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 24  8  2  0  0  0  0
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 25 26  1  0  0  0  0
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 29  7  1  0  0  0  0
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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (107)
235

>  <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
csChFnd80/08142017482D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10  1  2  0  0  0  0
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 13  7  1  0  0  0  0
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 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (108)
237

>  <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
csChFnd80/08142017482D

 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (109)
241

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (110)
245

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (111)
247

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (112)
251

>  <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
csChFnd80/08142017482D

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    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
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 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (113)
264

>  <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
csChFnd80/08142017482D

 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
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    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
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    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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)
272

>  <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
csChFnd80/08142017482D

 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
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  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)
278

>  <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
csChFnd80/08142017482D

 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    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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 15 16  1  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
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
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 36 37  1  0  0  0  0
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 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)
279

>  <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
csChFnd80/08142017482D

 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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>  <Mol_ID> (117)
282

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C28H35N7O2

>  <MolWeight> (117)
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PHA-680632

>  <Synonyms> (117)
N/A

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Aurora Kinase

>  <Form> (117)
Free Base

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

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

$$$$
Thiazovivin.cdx
csChFnd80/08142017482D

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285

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (119)
287

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (120)
289

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (121)
291

>  <Formula> (121)
C21H25ClFN3O4

>  <MolWeight> (121)
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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
csChFnd80/08142017482D

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300

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C40H50N8O6

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S1482

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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
csChFnd80/08142017482D

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302

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C17H15FN2O3

>  <MolWeight> (126)
314.3110032

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S1484

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MC1568

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N/A

>  <Target> (126)
HDAC 

>  <Form> (126)
Free Base

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

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

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (127)
307

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (128)
309

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (129)
316

>  <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
csChFnd80/08142017482D

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317

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mTOR

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Free Base

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914913-88-5

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

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XL-765.cdx
csChFnd80/08142017482D

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318

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C31H29N5O6S

>  <MolWeight> (131)
599.65686

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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#

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A-966492.cdx
csChFnd80/08142017482D

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323

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A-966492

>  <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
csChFnd80/08142017482D

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324

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Aurora Kinase

>  <Form> (133)
Free Base

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

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

$$$$
Febuxostat.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (139)
350

>  <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
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (140)
352

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (141)
353

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (142)
357

>  <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
csChFnd80/08142017482D

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   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
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  9 10  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)
358

>  <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

$$$$

csChFnd80/08142017482D

 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
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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)
360

>  <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
csChFnd80/08142017482D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (145)
368

>  <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
csChFnd80/08142017482D

 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)
374

>  <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
csChFnd80/08142017482D

 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)
379

>  <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
csChFnd80/08142017482D

 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)
380

>  <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
csChFnd80/08142017482D

 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)
381

>  <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
csChFnd80/08142017482D

 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)
390

>  <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
csChFnd80/08142017482D

 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)
391

>  <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
csChFnd80/08142017482D

 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)
395

>  <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
csChFnd80/08142017482D

 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
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  5 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  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)
408

>  <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
csChFnd80/08142017482D

 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)
410

>  <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
csChFnd80/08142017482D

 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)
416

>  <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
csChFnd80/08142017482D

 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)
417

>  <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
csChFnd80/08142017482D

 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)
418

>  <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
csChFnd80/08142017482D

 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)
419

>  <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
csChFnd80/08142017482D

 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)
422

>  <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
csChFnd80/08142017482D

 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)
441

>  <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
csChFnd80/08142017482D

 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)
443

>  <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
csChFnd80/08142017482D

 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)
446

>  <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
csChFnd80/08142017482D

 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)
454

>  <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
csChFnd80/08142017482D

 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)
455

>  <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
csChFnd80/08142017482D

 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)
458

>  <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
csChFnd80/08142017482D

 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
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  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
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 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)
459

>  <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
csChFnd80/08142017482D

 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)
460

>  <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
csChFnd80/08142017482D

 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
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   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
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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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 10  3  1  0  0  0  0
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 24  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 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
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 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  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
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 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (168)
461

>  <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
csChFnd80/08142017482D

 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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 31 35  1  0  0  0  0
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 46 48  2  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)
462

>  <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
csChFnd80/08142017482D

 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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    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  4  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (170)
472

>  <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
csChFnd80/08142017482D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  2  3  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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 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (171)
476

>  <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
csChFnd80/08142017482D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (172)
480

>  <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
csChFnd80/08142017482D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (173)
482

>  <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
csChFnd80/08142017482D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  2  1  0  0  0  0
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 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
483

>  <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
csChFnd80/08142017482D

 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
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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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)
485

>  <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
csChFnd80/08142017482D

 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)
486

>  <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
csChFnd80/08142017482D

 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)
487

>  <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
csChFnd80/08142017482D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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    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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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 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
 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)
492

>  <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
csChFnd80/08142017482D

 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
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  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)
495

>  <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
csChFnd80/08142017482D

 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
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 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)
504

>  <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
csChFnd80/08142017482D

 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)
507

>  <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
csChFnd80/08142017482D

 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)
509

>  <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
csChFnd80/08142017482D

 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
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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)
511

>  <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
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    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 11  1  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (184)
517

>  <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
csChFnd80/08142017482D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
527

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (186)
530

>  <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

$$$$
AMG 458.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (187)
542

>  <Formula> (187)
C30H29N5O5

>  <MolWeight> (187)
539.58176

>  <Cat> (187)
S2747

>  <Name> (187)
AMG458

>  <Synonyms> (187)
N/A

>  <Target> (187)
c-Met

>  <Form> (187)
Free Base

>  <CAS> (187)
913376-83-7 

>  <URL> (187)
http://www.selleckchem.com/products/amg458.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (188)
546

>  <Formula> (188)
C15H17FN4O3

>  <MolWeight> (188)
320.3188832

>  <Cat> (188)
S1756

>  <Name> (188)
Enoxacin (Penetrex)

>  <Synonyms> (188)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (188)
Topoisomerase

>  <Form> (188)
Free Base

>  <CAS> (188)
74011-58-8

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

$$$$
AT13387.cdx
csChFnd80/08142017482D

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548

>  <Formula> (189)
C24H31N3O3

>  <MolWeight> (189)
409.52124

>  <Cat> (189)
S1163

>  <Name> (189)
Onalespib (AT13387)

>  <Synonyms> (189)
N/A

>  <Target> (189)
HSP

>  <Form> (189)
Free Base

>  <CAS> (189)
912999-49-6

>  <URL> (189)
http://www.selleckchem.com/products/at13387.html

$$$$
CHIR-98014.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (190)
550

>  <Formula> (190)
C20H17Cl2N9O2

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486.31408

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S2745

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CHIR-98014

>  <Synonyms> (190)
N/A

>  <Target> (190)
GSK-3

>  <Form> (190)
Free Base

>  <CAS> (190)
252935-94-7

>  <URL> (190)
http://www.selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (191)
551

>  <Formula> (191)
C20H20N4O3

>  <MolWeight> (191)
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>  <Name> (191)
Ganetespib (STA-9090)

>  <Synonyms> (191)
N/A 

>  <Target> (191)
HSP

>  <Form> (191)
Free Base

>  <CAS> (191)
888216-25-9

>  <URL> (191)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (192)
552

>  <Formula> (192)
C25H23N5O2

>  <MolWeight> (192)
425.48242

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S2750

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GW788388

>  <Synonyms> (192)
N/A

>  <Target> (192)
TGF-beta/Smad

>  <Form> (192)
Free Base

>  <CAS> (192)
452342-67-5

>  <URL> (192)
http://www.selleckchem.com/products/gw788388.html

$$$$
NVP-BGT226.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (193)
555

>  <Formula> (193)
C32H29F3N6O6

>  <MolWeight> (193)
650.6044696

>  <Cat> (193)
S2749

>  <Name> (193)
NVP-BGT226

>  <Synonyms> (193)
N/A 

>  <Target> (193)
PI3K, mTOR

>  <Form> (193)
Maleate

>  <CAS> (193)
1245537-68-1

>  <URL> (193)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (194)
557

>  <Formula> (194)
C25H21N7O3

>  <MolWeight> (194)
467.47934

>  <Cat> (194)
S1219

>  <Name> (194)
YM201636

>  <Synonyms> (194)
N/A

>  <Target> (194)
PI3K 

>  <Form> (194)
Free Base

>  <CAS> (194)
371942-69-7

>  <URL> (194)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (195)
558

>  <Formula> (195)
C14H13BrN2O

>  <MolWeight> (195)
305.16982

>  <Cat> (195)
S1234

>  <Name> (195)
AG-1024 

>  <Synonyms> (195)
N/A 

>  <Target> (195)
IGF-1R

>  <Form> (195)
Free Base

>  <CAS> (195)
65678-07-1

>  <URL> (195)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (196)
559

>  <Formula> (196)
C25H30ClI2NO3

>  <MolWeight> (196)
681.77254

>  <Cat> (196)
S1979

>  <Name> (196)
Amiodarone HCl

>  <Synonyms> (196)
N/A

>  <Target> (196)
Potassium Channel

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
19774-82-4

>  <URL> (196)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
KW-2478.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (197)
561

>  <Formula> (197)
C30H42N2O9

>  <MolWeight> (197)
574.66248

>  <Cat> (197)
S2685

>  <Name> (197)
KW-2478

>  <Synonyms> (197)
N/A

>  <Target> (197)
HSP

>  <Form> (197)
Free Base

>  <CAS> (197)
819812-04-9

>  <URL> (197)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (198)
562

>  <Formula> (198)
C6H7N5

>  <MolWeight> (198)
149.15328

>  <Cat> (198)
S2767

>  <Name> (198)
3-Methyladenine (3-MA)

>  <Synonyms> (198)
3-MA

>  <Target> (198)
PI3K

>  <Form> (198)
Free Base

>  <CAS> (198)
5142-23-4

>  <URL> (198)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (199)
564

>  <Formula> (199)
C23H26IN7O2S

>  <MolWeight> (199)
591.46771

>  <Cat> (199)
S1274

>  <Name> (199)
BX-795

>  <Synonyms> (199)
N/A

>  <Target> (199)
PDK-1, IKK

>  <Form> (199)
Free Base

>  <CAS> (199)
702675-74-9

>  <URL> (199)
http://www.selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/08142017482D

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702674-56-4

>  <URL> (200)
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Proteasome

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847499-27-8

>  <URL> (201)
http://www.selleckchem.com/products/cep-18770.html

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>  <URL> (202)
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Free Base

>  <CAS> (203)
48208-26-0

>  <URL> (203)
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1339928-25-4

>  <URL> (204)
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TGF-beta/Smad 

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Free Base

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694433-59-5

>  <URL> (205)
http://www.selleckchem.com/products/sb-505124.html

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Nocodazole.cdx
csChFnd80/08142017482D

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580

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C14H11N3O3S

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Nocodazole

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N/A 

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Microtubule Associated

>  <Form> (206)
Free Base

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31430-18-9

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

$$$$
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CPI-613

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N/A

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Dehydrogenase 

>  <Form> (207)
Free Base

>  <CAS> (207)
95809-78-2

>  <URL> (207)
http://www.selleckchem.com/products/cpi-613.html

$$$$
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Free Base

>  <CAS> (208)
1373615-35-0

>  <URL> (208)
http://www.selleckchem.com/products/pf-5274857.html

$$$$
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csChFnd80/08142017482D

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251456-60-7 

>  <URL> (209)
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$$$$
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213261-59-7

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mTOR

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1009298-59-2

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http://www.selleckchem.com/products/azd2014.html

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JAK

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477600-75-2

>  <URL> (212)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

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M  END
>  <Mol_ID> (215)
601

>  <Formula> (215)
C25H22N6O2

>  <MolWeight> (215)
438.48118

>  <Cat> (215)
S2791

>  <Name> (215)
Sotrastaurin (AEB071)

>  <Synonyms> (215)
N/A 

>  <Target> (215)
PKC 

>  <Form> (215)
Free Base

>  <CAS> (215)
425637-18-9

>  <URL> (215)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Sirtinol.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (216)
606

>  <Formula> (216)
C26H22N2O2

>  <MolWeight> (216)
394.46508

>  <Cat> (216)
S2804

>  <Name> (216)
Sirtinol

>  <Synonyms> (216)
N/A 

>  <Target> (216)
Sirtuin 

>  <Form> (216)
Free Base

>  <CAS> (216)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (217)
610

>  <Formula> (217)
C41H42N4O8

>  <MolWeight> (217)
718.79418

>  <Cat> (217)
S1786

>  <Name> (217)
Verteporfin (Visudyne)

>  <Synonyms> (217)
Visudyne

>  <Target> (217)
5-alpha Reductase 

>  <Form> (217)
Free Base

>  <CAS> (217)
129497-78-5

>  <URL> (217)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/08142017482D

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611

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C38H54N6O11S

>  <MolWeight> (218)
802.93396

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S1457

>  <Name> (218)
Atazanavir sulfate

>  <Synonyms> (218)
BMS-232632-05, Reyataz 

>  <Target> (218)
HIV Protease

>  <Form> (218)
Sulfate

>  <CAS> (218)
229975-97-7

>  <URL> (218)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
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csChFnd80/08142017482D

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>  <Mol_ID> (219)
613

>  <Formula> (219)
C24H32ClN5O2

>  <MolWeight> (219)
457.99618

>  <Cat> (219)
S2808

>  <Name> (219)
Ipatasertib (GDC-0068)

>  <Synonyms> (219)
N/A 

>  <Target> (219)
Akt 

>  <Form> (219)
Free Base

>  <CAS> (219)
1001264-89-6

>  <URL> (219)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
Torin 2.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (220)
617

>  <Formula> (220)
C24H15F3N4O

>  <MolWeight> (220)
432.3973096

>  <Cat> (220)
S2817

>  <Name> (220)
Torin 2

>  <Synonyms> (220)
N/A 

>  <Target> (220)
mTOR

>  <Form> (220)
Free Base

>  <CAS> (220)
1223001-51-1

>  <URL> (220)
http://www.selleckchem.com/products/torin-2.html

$$$$
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csChFnd80/08142017482D

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618

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Alpelisib (BYL719)

>  <Synonyms> (221)
N/A 

>  <Target> (221)
PI3K

>  <Form> (221)
Free Base

>  <CAS> (221)
1217486-61-7

>  <URL> (221)
http://www.selleckchem.com/products/byl719.html

$$$$
vildagliptin.cdx
csChFnd80/08142017482D

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619

>  <Formula> (222)
C17H25N3O2

>  <MolWeight> (222)
303.3993

>  <Cat> (222)
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>  <Name> (222)
Vildagliptin (LAF-237)

>  <Synonyms> (222)
Galvus 

>  <Target> (222)
DPP-4

>  <Form> (222)
Free Base

>  <CAS> (222)
274901-16-5

>  <URL> (222)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CEP33779.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (223)
620

>  <Formula> (223)
C24H26N6O2S

>  <MolWeight> (223)
462.56724

>  <Cat> (223)
S2806

>  <Name> (223)
CEP33779

>  <Synonyms> (223)
N/A

>  <Target> (223)
JAK

>  <Form> (223)
Free Base

>  <CAS> (223)
1257704-57-6

>  <URL> (223)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (224)
621

>  <Formula> (224)
C15H15N3O2

>  <MolWeight> (224)
269.2985

>  <Cat> (224)
S2818

>  <Name> (224)
CI994 (Tacedinaline)

>  <Synonyms> (224)
PD-123654 

>  <Target> (224)
HDAC

>  <Form> (224)
Free Base

>  <CAS> (224)
112522-64-2

>  <URL> (224)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (225)
623

>  <Formula> (225)
C27H30ClNO10

>  <MolWeight> (225)
563.9808

>  <Cat> (225)
S3035

>  <Name> (225)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (225)
N/A 

>  <Target> (225)
Telomerase

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
23541-50-6

>  <URL> (225)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.cdx
csChFnd80/08142017482D

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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
  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
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 17 18  2  0  0  0  0
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 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (226)
625

>  <Formula> (226)
C15H10O7

>  <MolWeight> (226)
302.2357

>  <Cat> (226)
S2391

>  <Name> (226)
Quercetin (Sophoretin)

>  <Synonyms> (226)
Meletin, Quercetine

>  <Target> (226)
PI3K, PKC, Src, Sirtuin

>  <Form> (226)
Free Base

>  <CAS> (226)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/08142017482D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (227)
628

>  <Formula> (227)
C15H12O5

>  <MolWeight> (227)
272.25278

>  <Cat> (227)
S2394

>  <Name> (227)
Naringenin

>  <Synonyms> (227)
N/A

>  <Target> (227)
P450

>  <Form> (227)
Free Base

>  <CAS> (227)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (228)
629

>  <Formula> (228)
C14H20O7

>  <MolWeight> (228)
300.3044

>  <Cat> (228)
S2396

>  <Name> (228)
Salidroside (Rhodioloside)

>  <Synonyms> (228)
Rhodioloside

>  <Target> (228)
Others

>  <Form> (228)
Free Base

>  <CAS> (228)
10338-51-9

>  <URL> (228)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Pramipexole.cdx
csChFnd80/08142017482D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (229)
631

>  <Formula> (229)
C10H21Cl2N3OS

>  <MolWeight> (229)
302.26424

>  <Cat> (229)
S2011

>  <Name> (229)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (229)
Mirapex 

>  <Target> (229)
Dopamine Receptor

>  <Form> (229)
Dihydrochloride monohydrate

>  <CAS> (229)
191217-81-9

>  <URL> (229)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/08142017482D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  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
 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (230)
640

>  <Formula> (230)
C17H14Cl2F2N2O3

>  <MolWeight> (230)
403.2074664

>  <Cat> (230)
S2131

>  <Name> (230)
Roflumilast (Daxas)

>  <Synonyms> (230)
Daxas

>  <Target> (230)
PDE

>  <Form> (230)
Free Base

>  <CAS> (230)
162401-32-3

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

$$$$
Dexamethasone acetate.cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (231)
644

>  <Formula> (231)
C24H31FO6

>  <MolWeight> (231)
434.4977432

>  <Cat> (231)
S3124

>  <Name> (231)
Dexamethasone acetate

>  <Synonyms> (231)
N/A

>  <Target> (231)
IL Receptor,Autophagy

>  <Form> (231)
Free Base

>  <CAS> (231)
1177-87-3

>  <URL> (231)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
LDE225.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (232)
653

>  <Formula> (232)
C26H26F3N3O3

>  <MolWeight> (232)
485.4981496

>  <Cat> (232)
S2151

>  <Name> (232)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (232)
N/A 

>  <Target> (232)
Smoothened

>  <Form> (232)
Free Base

>  <CAS> (232)
956697-53-3

>  <URL> (232)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (233)
655

>  <Formula> (233)
C20H20N4O

>  <MolWeight> (233)
332.399

>  <Cat> (233)
S2158

>  <Name> (233)
KW 2449

>  <Synonyms> (233)
N/A

>  <Target> (233)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (233)
Free Base

>  <CAS> (233)
1000669-72-6

>  <URL> (233)
http://www.selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (234)
658

>  <Formula> (234)
C24H30ClN3O5

>  <MolWeight> (234)
475.9651

>  <Cat> (234)
S2170

>  <Name> (234)
ITF2357 (Givinostat)

>  <Synonyms> (234)
N/A 

>  <Target> (234)
HDAC 

>  <Form> (234)
Chloride

>  <CAS> (234)
732302-99-7

>  <URL> (234)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/08142017482D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (235)
659

>  <Formula> (235)
C9H6O4

>  <MolWeight> (235)
178.14154

>  <Cat> (235)
S2554

>  <Name> (235)
Daphnetin

>  <Synonyms> (235)
N/A 

>  <Target> (235)
DNA/RNA Synthesis

>  <Form> (235)
Free Base

>  <CAS> (235)
486-35-1

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

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (236)
660

>  <Formula> (236)
C7H17Cl2N2O3P

>  <MolWeight> (236)
279.101241

>  <Cat> (236)
S2057

>  <Name> (236)
Cyclophosphamide monohydrate

>  <Synonyms> (236)
N/A

>  <Target> (236)
DNA alkylator

>  <Form> (236)
Monohydrate

>  <CAS> (236)
6055-19-2

>  <URL> (236)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
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328543-09-5

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http://www.selleckchem.com/products/AG14361.html

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JAK 

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1229236-86-5

>  <URL> (238)
http://www.selleckchem.com/products/LY2784544.html

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1072833-77-2

>  <URL> (239)
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M  END
>  <Mol_ID> (245)
686

>  <Formula> (245)
C33H45ClN4O9

>  <MolWeight> (245)
677.1848

>  <Cat> (245)
S2217

>  <Name> (245)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (245)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (245)
Topoisomerase

>  <Form> (245)
HCl & trihydrat

>  <CAS> (245)
136572-09-3

>  <URL> (245)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (246)
687

>  <Formula> (246)
C16H16N6O

>  <MolWeight> (246)
308.33784

>  <Cat> (246)
S2218

>  <Name> (246)
Torkinib (PP242)

>  <Synonyms> (246)
TORKinib 

>  <Target> (246)
mTOR

>  <Form> (246)
Free Base

>  <CAS> (246)
1092351-67-1

>  <URL> (246)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (247)
688

>  <Formula> (247)
C23H22N6O2

>  <MolWeight> (247)
414.45978

>  <Cat> (247)
S2219

>  <Name> (247)
Momelotinib (CYT387)

>  <Synonyms> (247)
CYT 11387 

>  <Target> (247)
JAK 

>  <Form> (247)
Free Base

>  <CAS> (247)
1056634-68-4

>  <URL> (247)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (248)
690

>  <Formula> (248)
C22H18O11

>  <MolWeight> (248)
458.37172

>  <Cat> (248)
S2250

>  <Name> (248)
(-)-Epigallocatechin gallate

>  <Synonyms> (248)
EGCG

>  <Target> (248)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (248)
Free Base

>  <CAS> (248)
989-51-5

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

$$$$
Andrographolide.cdx
csChFnd80/08142017482D

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    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  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  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
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 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (249)
696

>  <Formula> (249)
C20H30O5

>  <MolWeight> (249)
350.4492

>  <Cat> (249)
S2261

>  <Name> (249)
Andrographolide

>  <Synonyms> (249)
N/A

>  <Target> (249)
NF-¦ÊB

>  <Form> (249)
Free Base

>  <CAS> (249)
5508-58-7

>  <URL> (249)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/08142017482D

 20 22  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
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    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
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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (250)
697

>  <Formula> (250)
C15H10O5

>  <MolWeight> (250)
270.2369

>  <Cat> (250)
S2262

>  <Name> (250)
Apigenin

>  <Synonyms> (250)
N/A

>  <Target> (250)
P450

>  <Form> (250)
Free Base

>  <CAS> (250)
520-36-5

>  <URL> (250)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/08142017482D

 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
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 O   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
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    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (251)
698

>  <Formula> (251)
C12H16O7

>  <MolWeight> (251)
272.25124

>  <Cat> (251)
S2263

>  <Name> (251)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (251)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (251)
Estrogen/progestogen Receptor

>  <Form> (251)
Free Base

>  <CAS> (251)
497-76-7

>  <URL> (251)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/08142017482D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
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  5 31  1  1  0  0  0
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 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (252)
700

>  <Formula> (252)
C30H48O5

>  <MolWeight> (252)
488.69912

>  <Cat> (252)
S2266

>  <Name> (252)
Asiatic acid

>  <Synonyms> (252)
N/A

>  <Target> (252)
p38 MAPK

>  <Form> (252)
Free Base

>  <CAS> (252)
464-92-6

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

$$$$
Baicalin.cdx
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
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   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (253)
704

>  <Formula> (253)
C21H18O11

>  <MolWeight> (253)
446.36102

>  <Cat> (253)
S2269

>  <Name> (253)
Baicalin

>  <Synonyms> (253)
N/A

>  <Target> (253)
GABA Receptor

>  <Form> (253)
Free Base

>  <CAS> (253)
21967-41-9

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

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (254)
705

>  <Formula> (254)
C38H72N2O12

>  <MolWeight> (254)
748.98448

>  <Cat> (254)
s1835

>  <Name> (254)
Azithromycin

>  <Synonyms> (254)
CP-62993, XZ-450

>  <Target> (254)
autophagy

>  <Form> (254)
Free Base

>  <CAS> (254)
83905-01-5

>  <URL> (254)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/08142017482D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (255)
706

>  <Formula> (255)
C24H33ClN4O6

>  <MolWeight> (255)
508.99502

>  <Cat> (255)
S2228

>  <Name> (255)
Belnacasan (VX-765)

>  <Synonyms> (255)
N/A

>  <Target> (255)
Caspase

>  <Form> (255)
Free Base

>  <CAS> (255)
273404-37-8

>  <URL> (255)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (256)
707

>  <Formula> (256)
C14H16O9

>  <MolWeight> (256)
328.27144

>  <Cat> (256)
S2270

>  <Name> (256)
Bergenin (Cuscutin)

>  <Synonyms> (256)
Cuscutin

>  <Target> (256)
Others

>  <Form> (256)
Free Base

>  <CAS> (256)
477-90-7

>  <URL> (256)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Chlorogenic acid.cdx
csChFnd80/08142017482D

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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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 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (257)
711

>  <Formula> (257)
C16H18O9

>  <MolWeight> (257)
354.30872

>  <Cat> (257)
S2280

>  <Name> (257)
Chlorogenic acid

>  <Synonyms> (257)
N/A

>  <Target> (257)
Others

>  <Form> (257)
Free Base

>  <CAS> (257)
327-97-9

>  <URL> (257)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/08142017482D

 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
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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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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  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  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (258)
712

>  <Formula> (258)
C15H10O4

>  <MolWeight> (258)
254.2375

>  <Cat> (258)
S2281

>  <Name> (258)
Chrysin

>  <Synonyms> (258)
N/A

>  <Target> (258)
Others

>  <Form> (258)
Free Base

>  <CAS> (258)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/08142017482D

 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
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    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
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    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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 17 12  1  0  0  0  0
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  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (259)
714

>  <Formula> (259)
C19H20O3

>  <MolWeight> (259)
296.3603

>  <Cat> (259)
S2285

>  <Name> (259)
Cryptotanshinone

>  <Synonyms> (259)
N/A

>  <Target> (259)
STAT

>  <Form> (259)
Free Base

>  <CAS> (259)
35825-57-1

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

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/08142017482D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (260)
715

>  <Formula> (260)
C20H25ClN2O5

>  <MolWeight> (260)
408.8759

>  <Cat> (260)
S1905

>  <Name> (260)
Amlodipine (Norvasc)

>  <Synonyms> (260)
Istin, Norvasc, Caduet

>  <Target> (260)
Calcium Channel

>  <Form> (260)
Free Base

>  <CAS> (260)
88150-42-9

>  <URL> (260)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/08142017482D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (261)
719

>  <Formula> (261)
C7H16ClNO3

>  <MolWeight> (261)
197.65984

>  <Cat> (261)
S2293

>  <Name> (261)
DL-Carnitine hydrochloride

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Hydrochloride

>  <CAS> (261)
461-05-2

>  <URL> (261)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/08142017482D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (262)
722

>  <Formula> (262)
C20H16N2O5

>  <MolWeight> (262)
364.35144

>  <Cat> (262)
S2423

>  <Name> (262)
10-Hydroxycamptothecin

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Topoisomerase

>  <Form> (262)
Free Base

>  <CAS> (262)
19685-09-7

>  <URL> (262)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/08142017482D

 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
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (263)
723

>  <Formula> (263)
C15H10O6

>  <MolWeight> (263)
286.2363

>  <Cat> (263)
S2298

>  <Name> (263)
Fisetin (Fustel)

>  <Synonyms> (263)
Fustel, Viset

>  <Target> (263)
Sirtuin

>  <Form> (263)
Free Base

>  <CAS> (263)
528-48-3

>  <URL> (263)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/08142017482D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  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
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (264)
726

>  <Formula> (264)
C42H62O16

>  <MolWeight> (264)
822.93208

>  <Cat> (264)
S2302

>  <Name> (264)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
Free Base

>  <CAS> (264)
1405-86-3

>  <URL> (264)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Hesperetin.cdx
csChFnd80/08142017482D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (265)
731

>  <Formula> (265)
C16H14O6

>  <MolWeight> (265)
302.27876

>  <Cat> (265)
S2308

>  <Name> (265)
Hesperetin

>  <Synonyms> (265)
N/A

>  <Target> (265)
Histamine Receptor

>  <Form> (265)
Free Base

>  <CAS> (265)
520-33-2

>  <URL> (265)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/08142017482D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  8  1  1  0  0  0
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M  END
>  <Mol_ID> (266)
732

>  <Formula> (266)
C28H34O15

>  <MolWeight> (266)
610.56056

>  <Cat> (266)
S2309

>  <Name> (266)
Hesperidin

>  <Synonyms> (266)
N/A

>  <Target> (266)
NULL

>  <Form> (266)
Free Base

>  <CAS> (266)
520-26-3

>  <URL> (266)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/08142017482D

 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
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (267)
733

>  <Formula> (267)
C18H18O2

>  <MolWeight> (267)
266.33432

>  <Cat> (267)
S2310

>  <Name> (267)
Honokiol

>  <Synonyms> (267)
N/A

>  <Target> (267)
Akt, MEK

>  <Form> (267)
Free Base

>  <CAS> (267)
35354-74-6

>  <URL> (267)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/08142017482D

 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
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (268)
736

>  <Formula> (268)
C9H9NO

>  <MolWeight> (268)
147.17386

>  <Cat> (268)
S2313

>  <Name> (268)
Indole-3-carbinol

>  <Synonyms> (268)
N/A

>  <Target> (268)
NF-¦ÊB

>  <Form> (268)
Free Base

>  <CAS> (268)
700-06-1

>  <URL> (268)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/08142017482D

 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
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
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  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (269)
737

>  <Formula> (269)
C15H10O6

>  <MolWeight> (269)
286.2363

>  <Cat> (269)
S2314

>  <Name> (269)
Kaempferol

>  <Synonyms> (269)
N/A

>  <Target> (269)
Estrogen/progestogen Receptor modulator

>  <Form> (269)
Free Base

>  <CAS> (269)
520-18-3

>  <URL> (269)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Magnolol.cdx
csChFnd80/08142017482D

 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
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    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 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> (270)
742

>  <Formula> (270)
C18H18O2

>  <MolWeight> (270)
266.33432

>  <Cat> (270)
S2321

>  <Name> (270)
Magnolol

>  <Synonyms> (270)
2,2'-Bichavicol

>  <Target> (270)
NF-¦ÊB

>  <Form> (270)
Free Base

>  <CAS> (270)
528-43-8

>  <URL> (270)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/08142017482D

 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
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 10  5  1  0  0  0  0
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 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> (271)
744

>  <Formula> (271)
C15H12O8

>  <MolWeight> (271)
320.25098

>  <Cat> (271)
S2325

>  <Name> (271)
Morin hydrate (Aurantica)

>  <Synonyms> (271)
N/A

>  <Target> (271)
Others

>  <Form> (271)
Hydrate

>  <CAS> (271)
6202-27-3

>  <URL> (271)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/08142017482D

 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
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    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> (272)
745

>  <Formula> (272)
C15H10O8

>  <MolWeight> (272)
318.2351

>  <Cat> (272)
S2326

>  <Name> (272)
Myricetin (Cannabiscetin)

>  <Synonyms> (272)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (272)
NULL

>  <Form> (272)
Free Base

>  <CAS> (272)
529-44-2

>  <URL> (272)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/08142017482D

 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> (273)
746

>  <Formula> (273)
C21H20O12

>  <MolWeight> (273)
464.3763

>  <Cat> (273)
S2327

>  <Name> (273)
Myricitrin (Myricitrine)

>  <Synonyms> (273)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (273)
PKC

>  <Form> (273)
Free Base

>  <CAS> (273)
17912-87-7

>  <URL> (273)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/08142017482D

 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> (274)
747

>  <Formula> (274)
C12H12N2O3

>  <MolWeight> (274)
232.23528

>  <Cat> (274)
S2328

>  <Name> (274)
Nalidixic acid (NegGram)

>  <Synonyms> (274)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (274)
Topoisomerase

>  <Form> (274)
Free Base

>  <CAS> (274)
389-08-2

>  <URL> (274)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/08142017482D

 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
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    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (275)
748

>  <Formula> (275)
C27H32O14

>  <MolWeight> (275)
580.53458

>  <Cat> (275)
S2329

>  <Name> (275)
Naringin (Naringoside)

>  <Synonyms> (275)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (275)
P450 (e.g. CYP17)

>  <Form> (275)
Free Base

>  <CAS> (275)
10236-47-2 

>  <URL> (275)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (276)
750

>  <Formula> (276)
C21H22O8

>  <MolWeight> (276)
402.39458

>  <Cat> (276)
S2333

>  <Name> (276)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (276)
N/A 

>  <Target> (276)
MMP

>  <Form> (276)
Free Base

>  <CAS> (276)
478-01-3

>  <URL> (276)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Parthenolide.cdx
csChFnd80/08142017482D

 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> (277)
757

>  <Formula> (277)
C15H20O3

>  <MolWeight> (277)
248.3175

>  <Cat> (277)
S2341

>  <Name> (277)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (277)
N/A 

>  <Target> (277)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (277)
Free Base

>  <CAS> (277)
20554-84-1

>  <URL> (277)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/08142017482D

 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> (278)
758

>  <Formula> (278)
C15H14O5

>  <MolWeight> (278)
274.26866

>  <Cat> (278)
S2342

>  <Name> (278)
Phloretin

>  <Synonyms> (278)
Dihydronaringenin

>  <Target> (278)
SGLT

>  <Form> (278)
Free Base

>  <CAS> (278)
60-82-2

>  <URL> (278)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/08142017482D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (279)
762

>  <Formula> (279)
C15H14O9

>  <MolWeight> (279)
338.26626

>  <Cat> (279)
S2347

>  <Name> (279)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (279)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (279)
Others

>  <Form> (279)
Dihydrate

>  <CAS> (279)
6151-25-3

>  <URL> (279)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/08142017482D

 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> (280)
764

>  <Formula> (280)
C27H30O16

>  <MolWeight> (280)
610.5175

>  <Cat> (280)
S2350

>  <Name> (280)
Rutin (Rutoside)

>  <Synonyms> (280)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (280)
NULL

>  <Form> (280)
Free Base

>  <CAS> (280)
153-18-4

>  <URL> (280)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Sclareol.cdx
csChFnd80/08142017482D

 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
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    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (281)
766

>  <Formula> (281)
C20H36O2

>  <MolWeight> (281)
308.49864

>  <Cat> (281)
S2354

>  <Name> (281)
Sclareol

>  <Synonyms> (281)
N/A

>  <Target> (281)
Others

>  <Form> (281)
Free Base

>  <CAS> (281)
515-03-7

>  <URL> (281)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/08142017482D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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  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> (282)
767

>  <Formula> (282)
C15H12O8

>  <MolWeight> (282)
320.25098

>  <Cat> (282)
S2399

>  <Name> (282)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (282)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (282)
Others

>  <Form> (282)
Free Base

>  <CAS> (282)
27200-12-0

>  <URL> (282)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/08142017482D

 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> (283)
768

>  <Formula> (283)
C9H9NaO5

>  <MolWeight> (283)
220.15453

>  <Cat> (283)
S2401

>  <Name> (283)
Sodium Danshensu

>  <Synonyms> (283)
N/A

>  <Target> (283)
P450

>  <Form> (283)
Sodium Salt

>  <CAS> (283)
67920-52-9

>  <URL> (283)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Sophocarpine.cdx
csChFnd80/08142017482D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (284)
770

>  <Formula> (284)
C15H22N2O

>  <MolWeight> (284)
246.34798

>  <Cat> (284)
S2405

>  <Name> (284)
Sophocarpine

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
Free Base

>  <CAS> (284)
6483-15-4

>  <URL> (284)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/08142017482D

 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> (285)
771

>  <Formula> (285)
C15H10O4

>  <MolWeight> (285)
254.2375

>  <Cat> (285)
S2406

>  <Name> (285)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (285)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (285)
EGFR, mTOR

>  <Form> (285)
Free Base

>  <CAS> (285)
481-74-3

>  <URL> (285)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/08142017482D

 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> (286)
772

>  <Formula> (286)
C15H24O2

>  <MolWeight> (286)
236.34986

>  <Cat> (286)
S2407

>  <Name> (286)
Curcumol

>  <Synonyms> (286)
N/A

>  <Target> (286)
JAK

>  <Form> (286)
Free Base

>  <CAS> (286)
4871-97-0

>  <URL> (286)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/08142017482D

 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
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    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
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    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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    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
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 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
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 49 44  1  0  0  0  0
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 27 55  1  6  0  0  0
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 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (287)
777

>  <Formula> (287)
C41H68O14

>  <MolWeight> (287)
784.97022

>  <Cat> (287)
S2415

>  <Name> (287)
Astragaloside A

>  <Synonyms> (287)
Cyclosiversioside F

>  <Target> (287)
Calcium Channel

>  <Form> (287)
Free Base

>  <CAS> (287)
83207-58-3

>  <URL> (287)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Clonidine HCl.cdx
csChFnd80/08142017482D

 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
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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  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (288)
780

>  <Formula> (288)
C9H10Cl3N3

>  <MolWeight> (288)
266.5548

>  <Cat> (288)
S2458

>  <Name> (288)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (288)
Catapres

>  <Target> (288)
Adrenergic Receptor

>  <Form> (288)
Hydrochloride

>  <CAS> (288)
4205-91-8

>  <URL> (288)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Loperamide HCl.cdx
csChFnd80/08142017482D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (289)
792

>  <Formula> (289)
C29H34Cl2N2O2

>  <MolWeight> (289)
513.49846

>  <Cat> (289)
S2480

>  <Name> (289)
Loperamide hydrochloride

>  <Synonyms> (289)
N/A

>  <Target> (289)
Opioid Receptor

>  <Form> (289)
Hydrochloride

>  <CAS> (289)
34552-83-5

>  <URL> (289)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
LY 411575.cdx
csChFnd80/08142017482D

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209984-57-6

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http://www.selleckchem.com/products/ly-411575.html

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Aurora Kinase

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Free Base

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934541-31-8

>  <URL> (291)
http://www.selleckchem.com/products/tak-901.html

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936091-14-4

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>  <URL> (293)
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   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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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 32  1  0  0  0  0
M  END
>  <Mol_ID> (294)
802

>  <Formula> (294)
C22H30Cl2N4O6

>  <MolWeight> (294)
517.4028

>  <Cat> (294)
S2485

>  <Name> (294)
Mitoxantrone 2HCl

>  <Synonyms> (294)
NSC-301739

>  <Target> (294)
Topoisomerase

>  <Form> (294)
Dihydrochloride

>  <CAS> (294)
70476-82-3

>  <URL> (294)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Nitrendipine.cdx
csChFnd80/08142017482D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (295)
806

>  <Formula> (295)
C18H20N2O6

>  <MolWeight> (295)
360.3612

>  <Cat> (295)
S2491

>  <Name> (295)
Nitrendipine

>  <Synonyms> (295)
N/A

>  <Target> (295)
Calcium Channel

>  <Form> (295)
Free Base

>  <CAS> (295)
39562-70-4

>  <URL> (295)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/08142017482D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (296)
807

>  <Formula> (296)
C31H35N2NaO11

>  <MolWeight> (296)
634.60617

>  <Cat> (296)
S2492

>  <Name> (296)
Novobiocin sodium (Albamycin)

>  <Synonyms> (296)
Albamycin, Cathomycin

>  <Target> (296)
Topoisomerase

>  <Form> (296)
Sodium Salt

>  <CAS> (296)
1476-53-5

>  <URL> (296)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/08142017482D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (297)
812

>  <Formula> (297)
C25H17F2N5O3S

>  <MolWeight> (297)
505.4959864

>  <Cat> (297)
S2658

>  <Name> (297)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (297)
N/A 

>  <Target> (297)
PI3K, mTOR

>  <Form> (297)
Free Base

>  <CAS> (297)
1086062-66-9 

>  <URL> (297)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/08142017482D

 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
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (298)
832

>  <Formula> (298)
C22H38O7

>  <MolWeight> (298)
414.53292

>  <Cat> (298)
S2532

>  <Name> (298)
L-Ascorbyl 6-palmitate

>  <Synonyms> (298)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (298)
Others

>  <Form> (298)
Free Base

>  <CAS> (298)
137-66-6

>  <URL> (298)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/08142017482D

 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
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
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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 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (299)
838

>  <Formula> (299)
C19H18ClN3O5S

>  <MolWeight> (299)
435.88132

>  <Cat> (299)
S3002

>  <Name> (299)
Rivaroxaban (Xarelto)

>  <Synonyms> (299)
N/A 

>  <Target> (299)
Factor Xa

>  <Form> (299)
Free Base

>  <CAS> (299)
366789-02-8

>  <URL> (299)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
CP-690550 citrate.cdx
csChFnd80/08142017482D

 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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 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (300)
841

>  <Formula> (300)
C22H28N6O8

>  <MolWeight> (300)
504.49312

>  <Cat> (300)
S5001

>  <Name> (300)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (300)
N/A 

>  <Target> (300)
JAK

>  <Form> (300)
Citrate

>  <CAS> (300)
540737-29-9

>  <URL> (300)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/08142017482D

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870281-82-6

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http://www.selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
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PIK-294

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N/A 

>  <Target> (302)
PI3K 

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Free Base

>  <CAS> (302)
900185-02-6

>  <URL> (302)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/08142017482D

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TAME

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APC

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Free Base

>  <CAS> (303)
901-47-3

>  <URL> (303)
http://www.selleckchem.com/products/TAME.html

$$$$
Neohesperidin.cdx
csChFnd80/08142017482D

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C28H34O15

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Neohesperidin

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N/A

>  <Target> (304)
ROS

>  <Form> (304)
Free Base

>  <CAS> (304)
13241-33-3 

>  <URL> (304)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08142017482D

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N/A

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AMPK

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>  <CAS> (305)
834-28-6

>  <URL> (305)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
MG132.cdx
csChFnd80/08142017482D

 34 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (306)
856

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C26H41N3O5

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MG-132

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N/A 

>  <Target> (306)
Proteasome

>  <Form> (306)
Free Base

>  <CAS> (306)
133407-82-6 

>  <URL> (306)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (307)
857

>  <Formula> (307)
C21H22N6O3

>  <MolWeight> (307)
406.43778

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S2624

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OSI-027

>  <Synonyms> (307)
N/A 

>  <Target> (307)
mTOR

>  <Form> (307)
Free Base

>  <CAS> (307)
936890-98-1

>  <URL> (307)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (308)
858

>  <Formula> (308)
C17H17N7

>  <MolWeight> (308)
319.36378

>  <Cat> (308)
S2622

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PP-121

>  <Synonyms> (308)
N/A

>  <Target> (308)
DNA-PK, mTOR, PDGF

>  <Form> (308)
Free Base

>  <CAS> (308)
1092788-83-4

>  <URL> (308)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/08142017482D

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861

>  <Formula> (309)
C19H18BrN3O

>  <MolWeight> (309)
384.26972

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S2243

>  <Name> (309)
Degrasyn (WP1130)

>  <Synonyms> (309)
N/A

>  <Target> (309)
DUB, Bcr-Abl

>  <Form> (309)
Free Base

>  <CAS> (309)
856243-80-6

>  <URL> (309)
http://www.selleckchem.com/products/WP1130.html

$$$$
BKM-120.cdx
csChFnd80/08142017482D

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1144068-46-1

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http://www.selleckchem.com/products/wye-125132.html

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601514-19-6

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http://www.selleckchem.com/products/TWS119.html

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468740-43-4

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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 19  1  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (327)
907

>  <Formula> (327)
C21H20O6

>  <MolWeight> (327)
368.3799

>  <Cat> (327)
S1848

>  <Name> (327)
Curcumin

>  <Synonyms> (327)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (327)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (327)
Free Base

>  <CAS> (327)
458-37-7

>  <URL> (327)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/08142017482D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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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  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
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  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (328)
911

>  <Formula> (328)
C6H8O4

>  <MolWeight> (328)
144.12532

>  <Cat> (328)
S2586

>  <Name> (328)
Dimethyl Fumarate

>  <Synonyms> (328)
N/A

>  <Target> (328)
Others

>  <Form> (328)
Free Base

>  <CAS> (328)
624-49-7

>  <URL> (328)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/08142017482D

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   14.5240    6.2951    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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 10 12  1  0  0  0  0
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 16 10  1  0  0  0  0
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 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
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 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (329)
914

>  <Formula> (329)
C33H32N4O4

>  <MolWeight> (329)
548.63158

>  <Cat> (329)
S2662

>  <Name> (329)
ICG-001

>  <Synonyms> (329)
N/A

>  <Target> (329)
Wnt/beta-catenin

>  <Form> (329)
Free Base

>  <CAS> (329)
780757-88-2

>  <URL> (329)
http://www.selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (330)
916

>  <Formula> (330)
C25H30F3N5O4

>  <MolWeight> (330)
521.5320096

>  <Cat> (330)
S2656

>  <Name> (330)
PF-04929113 (SNX-5422)

>  <Synonyms> (330)
N/A 

>  <Target> (330)
HSP

>  <Form> (330)
Free Base

>  <CAS> (330)
908115-27-5

>  <URL> (330)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/08142017482D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (331)
919

>  <Formula> (331)
C13H14Cl2O3

>  <MolWeight> (331)
289.15446

>  <Cat> (331)
S2665

>  <Name> (331)
Ciprofibrate

>  <Synonyms> (331)
N/A

>  <Target> (331)
PPAR

>  <Form> (331)
Free Base

>  <CAS> (331)
52214-84-3

>  <URL> (331)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
csChFnd80/08142017482D

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C29H40N2O9

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Geldanamycin

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N/A

>  <Target> (332)
HSP

>  <Form> (332)
Free Base

>  <CAS> (332)
30562-34-6

>  <URL> (332)
http://www.selleckchem.com/products/geldanamycin.html

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>  <Mol_ID> (333)
923

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C20H12N2O3S

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A-769662

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N/A

>  <Target> (333)
AMPK

>  <Form> (333)
Free Base

>  <CAS> (333)
844499-71-4

>  <URL> (333)
http://www.selleckchem.com/products/a-769662.html

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>  <Formula> (334)
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GSK1838705A

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N/A

>  <Target> (334)
IGF-1, ALK

>  <Form> (334)
Free Base

>  <CAS> (334)
1116235-97-2

>  <URL> (334)
http://www.selleckchem.com/products/gsk1838705a.html

$$$$
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>  <Mol_ID> (335)
928

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942918-07-2

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586379-66-0

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264218-23-7

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1224844-38-5

>  <URL> (342)
http://www.selleckchem.com/products/ink128.html

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csChFnd80/08142017482D

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 12  8  2  0  0  0  0
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 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
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 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (344)
951

>  <Formula> (344)
C22H21ClFN3O3S

>  <MolWeight> (344)
461.9368432

>  <Cat> (344)
S2770

>  <Name> (344)
MK-5108 (VX-689)

>  <Synonyms> (344)
N/A 

>  <Target> (344)
Aurora Kinase

>  <Form> (344)
Free Base

>  <CAS> (344)
1010085-13-8

>  <URL> (344)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08142017482D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 14  1  0  0  0  0
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M  END
>  <Mol_ID> (345)
958

>  <Formula> (345)
C20H22ClN3O2

>  <MolWeight> (345)
371.86058

>  <Cat> (345)
S2627

>  <Name> (345)
Tubastatin A hydrochloride

>  <Synonyms> (345)
N/A

>  <Target> (345)
HDAC

>  <Form> (345)
Hydrochloride

>  <CAS> (345)
1310693-92-5

>  <URL> (345)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/08142017482D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
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 22  7  1  6  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
M  END
>  <Mol_ID> (346)
960

>  <Formula> (346)
C22H27N5O4

>  <MolWeight> (346)
425.48088

>  <Cat> (346)
S2743

>  <Name> (346)
PF-04691502

>  <Synonyms> (346)
N/A

>  <Target> (346)
mTOR, PI3K, Akt

>  <Form> (346)
Free Base

>  <CAS> (346)
1013101-36-4 

>  <URL> (346)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/08142017482D

 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
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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (347)
961

>  <Formula> (347)
C5H6ClN5

>  <MolWeight> (347)
171.58764

>  <Cat> (347)
S1983

>  <Name> (347)
Adenine hydrochloride

>  <Synonyms> (347)
N/A

>  <Target> (347)
DNA/RNA Synthesis

>  <Form> (347)
Hydrochloride

>  <CAS> (347)
2922-28-3 

>  <URL> (347)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/08142017482D

 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
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    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
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  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (348)
972

>  <Formula> (348)
C8H12ClNO3

>  <MolWeight> (348)
205.63878

>  <Cat> (348)
S3113

>  <Name> (348)
Pyridoxine hydrochloride

>  <Synonyms> (348)
N/A 

>  <Target> (348)
Vitamin

>  <Form> (348)
Hydrochloride

>  <CAS> (348)
58-56-0

>  <URL> (348)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Uridine.cdx
csChFnd80/08142017482D

 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
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Uridine

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N/A

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DNA/RNA Synthesis

>  <Form> (349)
Free Base

>  <CAS> (349)
58-96-8

>  <URL> (349)
http://www.selleckchem.com/products/uridine.html

$$$$
Geniposide.cdx
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Geniposide

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N/A

>  <Target> (350)
Others

>  <Form> (350)
Free Base

>  <CAS> (350)
24512-63-8

>  <URL> (350)
http://www.selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/08142017482D

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1007

>  <Formula> (351)
C19H30O5

>  <MolWeight> (351)
338.4385

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S2605

>  <Name> (351)
Idebenone

>  <Synonyms> (351)
N/A

>  <Target> (351)
ROS

>  <Form> (351)
Free Base

>  <CAS> (351)
58186-27-9

>  <URL> (351)
http://www.selleckchem.com/products/idebenone.html

$$$$
LY2811376.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (352)
1022

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C15H14F2N4S

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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
csChFnd80/08142017482D

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>  <Mol_ID> (353)
1023

>  <Formula> (353)
C13H10N2O4

>  <MolWeight> (353)
258.2295

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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
csChFnd80/08142017482D

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    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  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)
1024

>  <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
csChFnd80/08142017482D

 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
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (355)
1026

>  <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
csChFnd80/08142017482D

 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)
1032

>  <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
csChFnd80/08142017482D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1036

>  <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
csChFnd80/08142017482D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1039

>  <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
csChFnd80/08142017482D

 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
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  7  1  0  0  0  0
  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
 16 18  1  0  0  0  0
 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)
1041

>  <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
csChFnd80/08142017482D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (360)
1050

>  <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
csChFnd80/08142017482D

 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
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>  <Mol_ID> (361)
1053

>  <Formula> (361)
C14H12FNO3

>  <MolWeight> (361)
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>  <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
csChFnd80/08142017482D

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1062

>  <Formula> (362)
C22H24N4O4

>  <MolWeight> (362)
408.45036

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S1462

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AZD6482

>  <Synonyms> (362)
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
csChFnd80/08142017482D

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1068

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (364)
1070

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (365)
1072

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (366)
1079

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (367)
1082

>  <Formula> (367)
C24H23N5OS

>  <MolWeight> (367)
429.53732

>  <Cat> (367)
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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (368)
1084

>  <Formula> (368)
C9H12ClN3O4

>  <MolWeight> (368)
261.66228

>  <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
csChFnd80/08142017482D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (369)
1085

>  <Formula> (369)
C15H8ClF6NO2

>  <MolWeight> (369)
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>  <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
csChFnd80/08142017482D

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1086

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C14H13N3O2S

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>  <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
csChFnd80/08142017482D

 19 20  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/08142017482D

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1090

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S2867

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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
csChFnd80/08142017482D

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1108

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C23H28O6

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400.46482

>  <Cat> (373)
S3600

>  <Name> (373)
Schisandrin B

>  <Synonyms> (373)
N/A

>  <Target> (373)
Others

>  <Form> (373)
Free Base

>  <CAS> (373)
61281-37-6

>  <URL> (373)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
U-104.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (374)
1112

>  <Formula> (374)
C13H12FN3O3S

>  <MolWeight> (374)
309.3160832

>  <Cat> (374)
S2866

>  <Name> (374)
U-104

>  <Synonyms> (374)
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
csChFnd80/08142017482D

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>  <Mol_ID> (375)
1114

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (376)
1121

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (377)
1123

>  <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
csChFnd80/08142017482D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (378)
1124

>  <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
csChFnd80/08142017482D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (379)
1126

>  <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
csChFnd80/08142017482D

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Free Base

>  <CAS> (380)
2226-96-2

>  <URL> (380)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

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S6 Kinase

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501437-28-1

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http://www.selleckchem.com/products/bi-d1870.html

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N/A

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JAK

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Free Base

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941685-37-6

>  <URL> (382)
http://www.selleckchem.com/products/s-ruxolitinib.html

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PPAR

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22978-25-2

>  <URL> (383)
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M  END
>  <Mol_ID> (385)
1159

>  <Formula> (385)
C19H16N2O5

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352.34074

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S2919

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IOX2

>  <Synonyms> (385)
N/A

>  <Target> (385)
HIF

>  <Form> (385)
Free Base

>  <CAS> (385)
931398-72-0

>  <URL> (385)
http://www.selleckchem.com/products/iox2.html

$$$$
TAK 715.cdx
csChFnd80/08142017482D

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1166

>  <Formula> (386)
C24H21N3OS

>  <MolWeight> (386)
399.50804

>  <Cat> (386)
S2928

>  <Name> (386)
TAK 715

>  <Synonyms> (386)
N/A 

>  <Target> (386)
p38 MAPK

>  <Form> (386)
Free Base

>  <CAS> (386)
303162-79-0

>  <URL> (386)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (387)
1167

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (388)
1168

>  <Formula> (388)
C13H16N2O2

>  <MolWeight> (388)
232.27834

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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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (389)
1172

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (390)
1176

>  <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

$$$$

csChFnd80/08142017482D

 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
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    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
  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
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (391)
1181

>  <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
csChFnd80/08142017482D

 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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    2.4249    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
    0.0000    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
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1196

>  <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
csChFnd80/08142017482D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
1197

>  <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
csChFnd80/08142017482D

 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
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   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
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   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
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   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
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   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  5 13  1  6  0  0  0
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 14 15  2  0  0  0  0
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 17  2  1  0  0  0  0
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 18 20  1  0  0  0  0
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 82 72  1  0  0  0  0
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M  END
>  <Mol_ID> (394)
1203

>  <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
csChFnd80/08142017482D

 28 27  0  0  0  0  0  0  0  0999 V2000
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   16.9868    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    4.0122    0.0000 O   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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (395)
1213

>  <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
csChFnd80/08142017482D

 18 19  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1231

>  <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
csChFnd80/08142017482D

 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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  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
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (397)
1237

>  <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
csChFnd80/08142017482D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
1238

>  <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
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (399)
1240

>  <Formula> (399)
C18H14N4O5S

>  <MolWeight> (399)
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
csChFnd80/08142017482D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (400)
1242

>  <Formula> (400)
C10H9NO2S

>  <MolWeight> (400)
207.24896

>  <Cat> (400)
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
csChFnd80/08142017482D

 21 22  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
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M  END
>  <Mol_ID> (401)
1245

>  <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
csChFnd80/08142017482D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (402)
1249

>  <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
csChFnd80/08142017482D

 32 37  0  0  0  0  0  0  0  0999 V2000
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C26H23N5O

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>  <Name> (403)
OSI-906 (Linsitinib)

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>  <Target> (403)
IGF-1R

>  <Form> (403)
Free Base

>  <CAS> (403)
867160-71-2

>  <URL> (403)
http://www.selleckchem.com/products/OSI-906.html

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>  <Formula> (404)
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>  <MolWeight> (404)
258.23126

>  <Cat> (404)
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>  <Name> (404)
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>  <Target> (404)
AMPK

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Free Base

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2627-69-2

>  <URL> (404)
http://www.selleckchem.com/products/Acadesine.html

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1260

>  <Formula> (405)
C19H21F3N6

>  <MolWeight> (405)
390.4054496

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S2163

>  <Name> (405)
PF-4708671

>  <Synonyms> (405)
PF-04708671

>  <Target> (405)
S6 Kinase

>  <Form> (405)
Free Base

>  <CAS> (405)
1255517-76-0

>  <URL> (405)
http://www.selleckchem.com/products/pf-4708671.html

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PF-04171426.cdx
csChFnd80/08142017482D

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>  <Formula> (406)
C15H24N4O4

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348622-88-8

>  <URL> (406)
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1403764-72-6

>  <URL> (407)
http://www.selleckchem.com/products/pfl-1.html

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methazolamide.cdx
csChFnd80/08142017482D

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1280

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C5H8N4O3S2

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S4039

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Methazolamide

>  <Synonyms> (408)
N/A

>  <Target> (408)
Carbonic Anhydrase

>  <Form> (408)
Free Base

>  <CAS> (408)
554-57-4

>  <URL> (408)
http://www.selleckchem.com/products/methazolamide.html

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QNZ (EVP4593)

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N/A

>  <Target> (409)
NF-¦ÊB

>  <Form> (409)
Free Base

>  <CAS> (409)
545380-34-5

>  <URL> (409)
http://www.selleckchem.com/products/qnz-evp4593.html

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csChFnd80/08142017482D

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N/A

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I¦ÊB/IKK

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Free Base

>  <CAS> (410)
354812-17-2

>  <URL> (410)
http://www.selleckchem.com/products/sc-514.html

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SN-38.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (411)
1283

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C22H20N2O5

>  <MolWeight> (411)
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N/A

>  <Target> (411)
Topoisomerase

>  <Form> (411)
Free Base

>  <CAS> (411)
86639-52-3

>  <URL> (411)
http://www.selleckchem.com/products/sn-38.html

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1101854-58-3

>  <URL> (412)
http://www.selleckchem.com/products/jzl184.html

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    8.9639    9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3162    9.8404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6430    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3061    8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6785   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9438    7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6584    9.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0267    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 30  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  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  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1300

>  <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
csChFnd80/08142017482D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1305

>  <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
csChFnd80/08142017482D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (415)
1315

>  <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
csChFnd80/08142017482D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  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 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (416)
1316

>  <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
csChFnd80/08142017482D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (417)
1321

>  <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
csChFnd80/08142017482D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1329

>  <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
csChFnd80/08142017482D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1330

>  <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
csChFnd80/08142017482D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (420)
1332

>  <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
csChFnd80/08142017482D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1333

>  <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
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    6.3048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8268    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1338

>  <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
csChFnd80/08142017482D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (423)
1368

>  <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
csChFnd80/08142017482D

 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
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (424)
1379

>  <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
csChFnd80/08142017482D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (425)
1380

>  <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
csChFnd80/08142017482D

 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
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M  END
>  <Mol_ID> (426)
1383

>  <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
csChFnd80/08142017482D

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 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (427)
1385

>  <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
csChFnd80/08142017482D

 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
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    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
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M  END
>  <Mol_ID> (428)
1399

>  <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
csChFnd80/08142017482D

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 26 30  1  0  0  0  0
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 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)
1412

>  <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
csChFnd80/08142017482D

 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
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    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (430)
1414

>  <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
csChFnd80/08142017482D

  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)
1429

>  <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
csChFnd80/08142017482D

 74 77  0  0  0  0  0  0  0  0999 V2000
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   15.7406    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (432)
1432

>  <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
csChFnd80/08142017482D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
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  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (433)
1450

>  <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
csChFnd80/08142017482D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (434)
1453

>  <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
csChFnd80/08142017482D

 30 33  0  0  0  0  0  0  0  0999 V2000
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C21H20O9

>  <MolWeight> (435)
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Daidzin

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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
csChFnd80/08142017482D

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>  <Mol_ID> (436)
1462

>  <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
csChFnd80/08142017482D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (437)
1463

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (438)
1465

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (439)
1473

>  <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
csChFnd80/08142017482D

 59 63  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (440)
1476

>  <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
csChFnd80/08142017482D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (441)
1477

>  <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
csChFnd80/08142017482D

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   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
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 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (442)
1486

>  <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
csChFnd80/08142017482D

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 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1494

>  <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
csChFnd80/08142017482D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (444)
1496

>  <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
csChFnd80/08142017482D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (445)
1499

>  <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
csChFnd80/08142017482D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (446)
1502

>  <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
csChFnd80/08142017482D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (447)
1507

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (448)
1513

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (449)
1521

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (450)
1528

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (451)
1534

>  <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
csChFnd80/08142017482D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 14 10  2  0  0  0  0
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M  END
>  <Mol_ID> (452)
1536

>  <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
csChFnd80/08142017482D

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    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  1  0  0  0
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 10  4  1  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
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 28 35  2  0  0  0  0
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M  END
>  <Mol_ID> (453)
1537

>  <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
csChFnd80/08142017482D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (454)
1538

>  <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
csChFnd80/08142017482D

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 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (455)
1542

>  <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
csChFnd80/08142017482D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (456)
1552

>  <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
csChFnd80/08142017482D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1558

>  <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
csChFnd80/08142017482D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (458)
1560

>  <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
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2110    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 32  3  0  0  0  0
M  END
>  <Mol_ID> (459)
1561

>  <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
csChFnd80/08142017482D

 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
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   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
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   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
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    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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  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
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 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> (460)
1563

>  <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
csChFnd80/08142017482D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (461)
1565

>  <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
csChFnd80/08142017482D

 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)
1570

>  <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
csChFnd80/08142017482D

 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)
1594

>  <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
csChFnd80/08142017482D

 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)
1598

>  <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
csChFnd80/08142017482D

 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)
1602

>  <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
csChFnd80/08142017482D

 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)
1619

>  <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
csChFnd80/08142017482D

  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)
1625

>  <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

$$$$

csChFnd80/08142017482D

 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)
1630

>  <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
csChFnd80/08142017482D

 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)
1644

>  <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
csChFnd80/08142017482D

 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)
1645

>  <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

$$$$

csChFnd80/08142017482D

 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)
1669

>  <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

$$$$

csChFnd80/08142017482D

 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)
1676

>  <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
csChFnd80/08142017482D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1692

>  <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
csChFnd80/08142017482D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.7000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    8.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    9.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    9.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   12.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    7.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6908    6.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    5.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    5.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    6.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    4.4376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6395    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8519    2.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8923    3.3049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3229    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905    4.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6881    1.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828    3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1522    5.1843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1118    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994    5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (474)
1693

>  <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
csChFnd80/08142017482D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (475)
1694

>  <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
csChFnd80/08142017482D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2746    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    2.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4269    5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7308    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9961    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4764    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4568    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.3138    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
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 21  1  0  0  0  0
 26 28  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
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 32 34  2  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
 39 40  1  0  0  0  0
 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (476)
1695

>  <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
csChFnd80/08142017482D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5443    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7214    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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)
1696

>  <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
csChFnd80/08142017482D

  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)
1706

>  <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
csChFnd80/08142017482D

 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)
1712

>  <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
csChFnd80/08142017482D

 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)
1714

>  <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
csChFnd80/08142017482D

  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)
1715

>  <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
csChFnd80/08142017482D

 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)
1716

>  <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
csChFnd80/08142017482D

 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
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 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)
1717

>  <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
csChFnd80/08142017482D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1719

>  <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
csChFnd80/08142017482D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (485)
1720

>  <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
csChFnd80/08142017482D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  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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 10 16  2  0  0  0  0
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 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
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 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
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 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
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 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (486)
1721

>  <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
csChFnd80/08142017482D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2548    4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2855    9.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9332    2.8064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    5.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7444    9.0055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.7056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    6.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    8.2481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    3.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9178    1.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
  9 33  1  1  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (487)
1726

>  <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
csChFnd80/08142017482D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (488)
1728

>  <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
csChFnd80/08142017482D

 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)
1730

>  <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
csChFnd80/08142017482D

 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)
1734

>  <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
csChFnd80/08142017482D

 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)
1744

>  <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
csChFnd80/08142017482D

 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
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M  END
>  <Mol_ID> (492)
1749

>  <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
csChFnd80/08142017482D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (493)
1754

>  <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
csChFnd80/08142017482D

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    0.0000    1.7932    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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  2  5  2  0  0  0  0
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  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (494)
1756

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (495)
1763

>  <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
csChFnd80/08142017482D

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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 24 15  1  6  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
  1 30  1  1  0  0  0
  8 31  1  6  0  0  0
 25 32  1  1  0  0  0
 16 33  1  6  0  0  0
 27 34  1  6  0  0  0
 10 35  1  1  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (496)
1764

>  <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
csChFnd80/08142017482D

 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)
1765

>  <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
csChFnd80/08142017482D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (498)
1766

>  <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
csChFnd80/08142017482D

 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)
1769

>  <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
csChFnd80/08142017482D

 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)
1770

>  <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
csChFnd80/08142017482D

 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)
1771

>  <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
csChFnd80/08142017482D

 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)
1772

>  <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
csChFnd80/08142017482D

 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)
1775

>  <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
csChFnd80/08142017482D

 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)
1777

>  <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
csChFnd80/08142017482D

 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)
1785

>  <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
csChFnd80/08142017482D

 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)
1788

>  <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
csChFnd80/08142017482D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1789

>  <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
csChFnd80/08142017482D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (508)
1794

>  <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
csChFnd80/08142017482D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (509)
1801

>  <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
csChFnd80/08142017482D

 54 60  0  0  0  0  0  0  0  0999 V2000
    7.4375    4.8927    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.4375    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5701    5.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1375    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    7.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3049    5.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0211    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    8.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9908    5.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    5.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4072    5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6155    5.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8237    5.7132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4072    7.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1990    3.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4115    4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    2.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4614    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5237    6.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7319    3.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4319    5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (510)
1804

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (511)
1814

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (512)
1829

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (513)
1838

>  <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
csChFnd80/08142017482D

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   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (514)
1853

>  <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
csChFnd80/08142017482D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (515)
1854

>  <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
csChFnd80/08142017482D

 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)
1861

>  <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
csChFnd80/08142017482D

 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)
1862

>  <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
csChFnd80/08142017482D

 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)
1872

>  <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
csChFnd80/08142017482D

 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)
1875

>  <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
csChFnd80/08142017482D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1879

>  <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
csChFnd80/08142017482D

 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)
1880

>  <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
csChFnd80/08142017482D

 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)
1881

>  <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
csChFnd80/08142017482D

 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)
1883

>  <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
csChFnd80/08142017482D

 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)
1885

>  <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
csChFnd80/08142017482D

 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
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  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (525)
1888

>  <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
csChFnd80/08142017482D

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   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (526)
1890

>  <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
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
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 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
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 18  3  2  0  0  0  0
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 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1892

>  <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
csChFnd80/08142017482D

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    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (528)
1894

>  <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
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (529)
1896

>  <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
csChFnd80/08142017482D

 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)
1898

>  <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
csChFnd80/08142017482D

 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)
1900

>  <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
csChFnd80/08142017482D

 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)
1902

>  <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
csChFnd80/08142017482D

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>  <Mol_ID> (533)
1903

>  <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
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (534)
1904

>  <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
csChFnd80/08142017482D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
1905

>  <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
csChFnd80/08142017482D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (536)
1906

>  <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
csChFnd80/08142017482D

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    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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  3 17  1  0  0  0  0
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  8 19  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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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 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)
1907

>  <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
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (538)
1909

>  <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
csChFnd80/08142017482D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   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
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   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
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   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (539)
1910

>  <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
csChFnd80/08142017482D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  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)
1914

>  <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
csChFnd80/08142017482D

 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)
1916

>  <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
csChFnd80/08142017482D

 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)
1918

>  <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
csChFnd80/08142017482D

 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)
1922

>  <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
csChFnd80/08142017482D

 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)
1923

>  <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
csChFnd80/08142017482D

 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)
1924

>  <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
csChFnd80/08142017482D

 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)
1925

>  <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
csChFnd80/08142017482D

 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
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   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
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   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  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
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 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
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 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
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 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
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 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (547)
1927

>  <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
csChFnd80/08142017482D

 35 40  0  0  0  0  0  0  0  0999 V2000
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    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
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 10 13  1  0  0  0  0
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 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 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)
1928

>  <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
csChFnd80/08142017482D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 12  1  0  0  0  0
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  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 15 17  2  0  0  0  0
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 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (549)
1929

>  <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
csChFnd80/08142017482D

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    6.0705    9.8171    0.0000 C   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
    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 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)
1931

>  <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
csChFnd80/08142017482D

 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
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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)
1936

>  <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
csChFnd80/08142017482D

 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)
1937

>  <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
csChFnd80/08142017482D

  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)
1940

>  <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
csChFnd80/08142017482D

 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
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4729    0.0000    0.0000 C   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
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  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
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  7 14  1  0  0  0  0
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 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)
1942

>  <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
csChFnd80/08142017482D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (555)
1944

>  <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
csChFnd80/08142017482D

 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)
1945

>  <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
csChFnd80/08142017482D

 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)
1946

>  <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
csChFnd80/08142017482D

 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
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    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
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    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
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    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
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    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
 16 17  1  0  0  0  0
 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 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
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  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
 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
 27 68  1  6  0  0  0
 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)
1952

>  <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
csChFnd80/08142017482D

  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)
1954

>  <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
csChFnd80/08142017482D

 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
    2.4243    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0721    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3471    4.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7720    4.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    4.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4972    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
1959

>  <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
csChFnd80/08142017482D

 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)
1962

>  <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
csChFnd80/08142017482D

 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)
1966

>  <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
csChFnd80/08142017482D

 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)
1967

>  <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
csChFnd80/08142017482D

 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)
1968

>  <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
csChFnd80/08142017482D

 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)
1969

>  <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
csChFnd80/08142017482D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1972

>  <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
csChFnd80/08142017482D

 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)
1974

>  <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
csChFnd80/08142017482D

 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
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (568)
1980

>  <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
csChFnd80/08142017482D

 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)
1984

>  <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
csChFnd80/08142017482D

 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)
1990

>  <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
csChFnd80/08142017482D

 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)
1994

>  <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
csChFnd80/08142017482D

 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
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Phillyrin

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Others

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free base

>  <CAS> (572)
487-41-2

>  <URL> (572)
http://www.selleckchem.com/products/forsythin.html

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LY2109761

>  <Synonyms> (573)
N/A

>  <Target> (573)
TGF-beta/Smad

>  <Form> (573)
Free Base

>  <CAS> (573)
700874-71-1 

>  <URL> (573)
http://www.selleckchem.com/products/ly2109761.html

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2004

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C28H62Cl8N8

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>  <Cat> (574)
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>  <Name> (574)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (574)
AMD3100 

>  <Target> (574)
CXCR

>  <Form> (574)
Octahydrochloride 

>  <CAS> (574)
155148-31-5

>  <URL> (574)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

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2006

>  <Formula> (575)
C17H12N4

>  <MolWeight> (575)
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>  <Cat> (575)
S2805

>  <Name> (575)
LY364947

>  <Synonyms> (575)
N/A

>  <Target> (575)
TGF-beta/Smad

>  <Form> (575)
Free Base

>  <CAS> (575)
396129-53-6

>  <URL> (575)
http://www.selleckchem.com/products/ly364947.html

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N/A 

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mTOR

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Free Base

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1222998-36-8

>  <URL> (576)
http://www.selleckchem.com/products/torin-1.html

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925705-73-3

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http://www.selleckchem.com/products/tg-100713.html

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KY02111.cdx
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N/A

>  <Target> (578)
Wnt/beta-catenin

>  <Form> (578)
Free Base

>  <CAS> (578)
1118807-13-8

>  <URL> (578)
https://www.selleckchem.com/products/ky02111.html

$$$$
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csChFnd80/08142017482D

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C18H18N2O4

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Scriptaid 

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>  <Target> (579)
HDAC

>  <Form> (579)
Free Base

>  <CAS> (579)
287383-59-9

>  <URL> (579)
https://www.selleckchem.com/products/scriptaid.html

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Batimastat (BB-94)

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MMP

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130370-60-4

>  <URL> (580)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/08142017482D

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2025

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C20H28N4O4

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S7157

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Ilomastat (GM6001, Galardin)

>  <Synonyms> (581)
N/A

>  <Target> (581)
MMP

>  <Form> (581)
Free Base

>  <CAS> (581)
142880-36-2

>  <URL> (581)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (582)
2026

>  <Formula> (582)
C28H41N7O4

>  <MolWeight> (582)
539.66964

>  <Cat> (582)
S7353

>  <Name> (582)
EPZ004777

>  <Synonyms> (582)
N/A

>  <Target> (582)
Histone Methyltransferase

>  <Form> (582)
Free Base

>  <CAS> (582)
1338466-77-5

>  <URL> (582)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (583)
2027

>  <Formula> (583)
C29H37N5O3

>  <MolWeight> (583)
503.63578

>  <Cat> (583)
S7122

>  <Name> (583)
XL888

>  <Synonyms> (583)
N/A

>  <Target> (583)
HSP (e.g. HSP90)

>  <Form> (583)
Free Base

>  <CAS> (583)
1149705-71-4

>  <URL> (583)
https://www.selleckchem.com/products/xl888.html

$$$$
CGK 733.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (584)
2030

>  <Formula> (584)
C23H18Cl3FN4O3S

>  <MolWeight> (584)
555.8364232

>  <Cat> (584)
S7136

>  <Name> (584)
CGK 733

>  <Synonyms> (584)
N/A

>  <Target> (584)
ATM/ATR

>  <Form> (584)
Free Base

>  <CAS> (584)
905973-89-9

>  <URL> (584)
http://www.selleckchem.com/products/cgk-733.html

$$$$
TCID.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (585)
2035

>  <Formula> (585)
C9H2Cl4O2

>  <MolWeight> (585)
283.92298

>  <Cat> (585)
S7140

>  <Name> (585)
TCID

>  <Synonyms> (585)
UCH-L3 Inhibitor

>  <Target> (585)
DUB

>  <Form> (585)
Free Base

>  <CAS> (585)
30675-13-9

>  <URL> (585)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/08142017482D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (586)
2037

>  <Formula> (586)
C18H21FN2O

>  <MolWeight> (586)
300.3705432

>  <Cat> (586)
S7134

>  <Name> (586)
IU1

>  <Synonyms> (586)
N/A

>  <Target> (586)
Proteasome

>  <Form> (586)
Free Base

>  <CAS> (586)
314245-33-5

>  <URL> (586)
http://www.selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (587)
2038

>  <Formula> (587)
C23H27N5

>  <MolWeight> (587)
373.49398

>  <Cat> (587)
S7092

>  <Name> (587)
SANT-1

>  <Synonyms> (587)
N/A

>  <Target> (587)
Smoothened

>  <Form> (587)
Free Base

>  <CAS> (587)
304909-07-7

>  <URL> (587)
http://www.selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/08142017482D

 32 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (588)
2040

>  <Formula> (588)
C18H32ClN3O8P2

>  <MolWeight> (588)
515.862502

>  <Cat> (588)
S4157

>  <Name> (588)
Chloroquine Phosphate

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Diphosphate

>  <CAS> (588)
50-63-5

>  <URL> (588)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/08142017482D

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668467-91-2

>  <URL> (589)
http://www.selleckchem.com/products/ldn-57444.html

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ROCK

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Free Base

>  <CAS> (590)
1342278-01-6

>  <URL> (590)
http://www.selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
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C24H25ClN6O

>  <MolWeight> (591)
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AZD3463

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N/A

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ALK

>  <Form> (591)
Free Base

>  <CAS> (591)
1356962-20-3

>  <URL> (591)
http://www.selleckchem.com/products/azd3463.html

$$$$
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csChFnd80/08142017482D

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C12H7Cl2NO3S2

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P5091 (P005091)

>  <Synonyms> (592)
N/A

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DUB

>  <Form> (592)
Free Base

>  <CAS> (592)
882257-11-6

>  <URL> (592)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
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C20H22O9

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>  <Name> (593)
Astragalus polyphenols

>  <Synonyms> (593)
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>  <Target> (593)
Immunology & Inflammation related

>  <Form> (593)
free base

>  <CAS> (593)
82373-94-2

>  <URL> (593)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
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M  END
>  <Mol_ID> (594)
2058

>  <Formula> (594)
C15H22O10

>  <MolWeight> (594)
362.32918

>  <Cat> (594)
S3909

>  <Name> (594)
Catalpol

>  <Synonyms> (594)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
2415-24-9

>  <URL> (594)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (595)
2062

>  <Formula> (595)
C54H92O23

>  <MolWeight> (595)
1109.29448

>  <Cat> (595)
S3924

>  <Name> (595)
Ginsenoside Rb1

>  <Synonyms> (595)
Gypenoside ¢ó

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
41753-43-9

>  <URL> (595)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/08142017482D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (596)
2064

>  <Formula> (596)
C10H12O5

>  <MolWeight> (596)
212.19928

>  <Cat> (596)
S3862

>  <Name> (596)
Gallic acid trimethyl ether

>  <Synonyms> (596)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
118-41-2

>  <URL> (596)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3868 Harmine.cdx
csChFnd80/08142017482D

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  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> (597)
2069

>  <Formula> (597)
C13H12N2O

>  <MolWeight> (597)
212.24718

>  <Cat> (597)
S3868

>  <Name> (597)
Harmine

>  <Synonyms> (597)
telepathine

>  <Target> (597)
PPAR¦Ã,MAO-A

>  <Form> (597)
free base

>  <CAS> (597)
442-51-3

>  <URL> (597)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/08142017482D

 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> (598)
2070

>  <Formula> (598)
C8H8O4

>  <MolWeight> (598)
168.14672

>  <Cat> (598)
S3869

>  <Name> (598)
Methyl protocatechuate

>  <Synonyms> (598)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
2150-43-8

>  <URL> (598)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/08142017482D

 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> (599)
2071

>  <Formula> (599)
C7H14O6

>  <MolWeight> (599)
194.18246

>  <Cat> (599)
S3870

>  <Name> (599)
D-Pinitol

>  <Synonyms> (599)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
10284-63-6

>  <URL> (599)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/08142017482D

 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> (600)
2072

>  <Formula> (600)
C6H12O6

>  <MolWeight> (600)
180.15588

>  <Cat> (600)
S3849

>  <Name> (600)
D-Galactose

>  <Synonyms> (600)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <CAS> (600)
59-23-4

>  <URL> (600)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/08142017482D

  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> (601)
2078

>  <Formula> (601)
C7H8O2

>  <MolWeight> (601)
124.13722

>  <Cat> (601)
S3857

>  <Name> (601)
4-Hydroxybenzyl alcohol

>  <Synonyms> (601)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
623-05-2

>  <URL> (601)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/08142017482D

 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> (602)
2080

>  <Formula> (602)
C8H10O3

>  <MolWeight> (602)
154.1632

>  <Cat> (602)
S3859

>  <Name> (602)
Vanillyl Alcohol

>  <Synonyms> (602)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
498-00-0

>  <URL> (602)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/08142017482D

 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> (603)
2081

>  <Formula> (603)
C30H50O5

>  <MolWeight> (603)
490.715

>  <Cat> (603)
S3894

>  <Name> (603)
Cycloastragenol

>  <Synonyms> (603)
Cyclogalegigenin, Astramembrangenin

>  <Target> (603)
telomerase

>  <Form> (603)
free base

>  <CAS> (603)
84605-18-5

>  <URL> (603)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/08142017482D

 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> (604)
2085

>  <Formula> (604)
C20H16N2O5

>  <MolWeight> (604)
364.35144

>  <Cat> (604)
S3898

>  <Name> (604)
Hydroxy Camptothecine

>  <Synonyms> (604)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (604)
DNA topoisomerase I

>  <Form> (604)
free base

>  <CAS> (604)
64439-81-2

>  <URL> (604)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3903 Lycorine.cdx
csChFnd80/08142017482D

 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> (605)
2089

>  <Formula> (605)
C16H17NO4

>  <MolWeight> (605)
287.31048

>  <Cat> (605)
S3903

>  <Name> (605)
Lycorine

>  <Synonyms> (605)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (605)
acetylcholinesterase 

>  <Form> (605)
free base

>  <CAS> (605)
476-28-8

>  <URL> (605)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/08142017482D

 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
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (606)
2091

>  <Formula> (606)
C20H30O3

>  <MolWeight> (606)
318.4504

>  <Cat> (606)
S3905

>  <Name> (606)
Iso-Steviol

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
27975-19-5

>  <URL> (606)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/08142017482D

 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> (607)
2093

>  <Formula> (607)
C10H12O2

>  <MolWeight> (607)
164.20108

>  <Cat> (607)
S4761

>  <Name> (607)
Thymoquinone

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
free base

>  <CAS> (607)
490-91-5

>  <URL> (607)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2095

>  <Formula> (608)
C22H22O11

>  <MolWeight> (608)
462.40348

>  <Cat> (608)
S3818

>  <Name> (608)
Tectoridin

>  <Synonyms> (608)
Shekanin

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
611-40-5

>  <URL> (608)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4800 Daminozide.cdx
csChFnd80/08142017482D

 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> (609)
2099

>  <Formula> (609)
C6H12N2O3

>  <MolWeight> (609)
160.17108

>  <Cat> (609)
S4800

>  <Name> (609)
Daminozide

>  <Synonyms> (609)
Aminozide, Succinic Acid

>  <Target> (609)
PHF8,KDM2A 

>  <Form> (609)
free base

>  <CAS> (609)
1596-84-5

>  <URL> (609)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/08142017482D

 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> (610)
2100

>  <Formula> (610)
C11H11NO2

>  <MolWeight> (610)
189.21054

>  <Cat> (610)
S4809

>  <Name> (610)
3-Indolepropionic acid

>  <Synonyms> (610)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (610)
Others

>  <Form> (610)
free base

>  <CAS> (610)
830-96-6

>  <URL> (610)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/08142017482D

 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> (611)
2101

>  <Formula> (611)
C15H14O4

>  <MolWeight> (611)
258.26926

>  <Cat> (611)
S4779

>  <Name> (611)
Menadiol Diacetate

>  <Synonyms> (611)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (611)
Others

>  <Form> (611)
free base

>  <CAS> (611)
573-20-6

>  <URL> (611)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/08142017482D

 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> (612)
2104

>  <Formula> (612)
C16H12O3

>  <MolWeight> (612)
252.26468

>  <Cat> (612)
S4782

>  <Name> (612)
5-methoxyflavone

>  <Synonyms> (612)
N/A

>  <Target> (612)
DNA polymerase ¦Â

>  <Form> (612)
free base

>  <CAS> (612)
42079-78-7

>  <URL> (612)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/08142017482D

 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> (613)
2105

>  <Formula> (613)
C8H7NS

>  <MolWeight> (613)
149.21288

>  <Cat> (613)
S4783

>  <Name> (613)
Benzyl isothiocyanate

>  <Synonyms> (613)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (613)
Others

>  <Form> (613)
free base

>  <CAS> (613)
622-78-6

>  <URL> (613)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/08142017482D

 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> (614)
2110

>  <Formula> (614)
C10H12O2

>  <MolWeight> (614)
164.20108

>  <Cat> (614)
S4771

>  <Name> (614)
¦Â-thujaplicin

>  <Synonyms> (614)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
499-44-5

>  <URL> (614)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/08142017482D

 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> (615)
2128

>  <Formula> (615)
C15H12O2

>  <MolWeight> (615)
224.25458

>  <Cat> (615)
S4763

>  <Name> (615)
4-Hydroxychalcone

>  <Synonyms> (615)
P-Cinnamoylphenol

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <CAS> (615)
20426-12-4

>  <URL> (615)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/08142017482D

 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> (616)
2130

>  <Formula> (616)
C9H10O4

>  <MolWeight> (616)
182.1733

>  <Cat> (616)
S4765

>  <Name> (616)
Syringaldehyde

>  <Synonyms> (616)
Syringic aldehyde

>  <Target> (616)
Others

>  <Form> (616)
free base

>  <CAS> (616)
134-96-3

>  <URL> (616)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S3967 Flavone.cdx
csChFnd80/08142017482D

 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> (617)
2137

>  <Formula> (617)
C15H10O2

>  <MolWeight> (617)
222.2387

>  <Cat> (617)
S3967

>  <Name> (617)
Flavone

>  <Synonyms> (617)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <CAS> (617)
525-82-6

>  <URL> (617)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/08142017482D

 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> (618)
2138

>  <Formula> (618)
C7H6O4

>  <MolWeight> (618)
154.12014

>  <Cat> (618)
S3975

>  <Name> (618)
Protocatechuic acid

>  <Synonyms> (618)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <CAS> (618)
99-50-3

>  <URL> (618)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/08142017482D

 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> (619)
2142

>  <Formula> (619)
C8H11NO3

>  <MolWeight> (619)
169.17784

>  <Cat> (619)
S3980

>  <Name> (619)
Pyridoxine

>  <Synonyms> (619)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
65-23-6

>  <URL> (619)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/08142017482D

 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> (620)
2155

>  <Formula> (620)
C10H12O4

>  <MolWeight> (620)
196.19988

>  <Cat> (620)
S3993

>  <Name> (620)
Ethyl Vanillate

>  <Synonyms> (620)
Bourbonal, Ethylprotal

>  <Target> (620)
Others

>  <Form> (620)
free base

>  <CAS> (620)
617-05-0

>  <URL> (620)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/08142017482D

 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> (621)
2158

>  <Formula> (621)
C8H14O2S2

>  <MolWeight> (621)
206.32556

>  <Cat> (621)
S3996

>  <Name> (621)
Thioctic acid

>  <Synonyms> (621)
DL-¦Á-Lipoic Acid

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <CAS> (621)
1077-28-7

>  <URL> (621)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/08142017482D

 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> (622)
2160

>  <Formula> (622)
C8H14O2S2

>  <MolWeight> (622)
206.32556

>  <Cat> (622)
S3998

>  <Name> (622)
(+)-¦Á-Lipoic acid

>  <Synonyms> (622)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <CAS> (622)
1200-22-2

>  <URL> (622)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/08142017482D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   14.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   15.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7373   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357    8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   13.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   13.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872   13.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862   14.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   15.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5707   15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 13 20  1  0  0  0  0
 17 22  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
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  4 23  1  0  0  0  0
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 50 51  1  0  0  0  0
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M  END
>  <Mol_ID> (623)
2167

>  <Formula> (623)
C35H46ClN5O9S

>  <MolWeight> (623)
748.28584

>  <Cat> (623)
S4935

>  <Name> (623)
Asunaprevir

>  <Synonyms> (623)
BMS-650032

>  <Target> (623)
hepatitis C virus enzyme serine protease NS

>  <Form> (623)
free base

>  <CAS> (623)
630420-16-5

>  <URL> (623)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/08142017482D

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 21 47  1  0  0  0  0
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M  END
>  <Mol_ID> (624)
2169

>  <Formula> (624)
C38H47N5O7S2

>  <MolWeight> (624)
749.93908

>  <Cat> (624)
S5015

>  <Name> (624)
TMC-435, TMC-435350

>  <Synonyms> (624)
TMC-435, TMC-435350

>  <Target> (624)
HCV NS3/4A protease

>  <Form> (624)
free base

>  <CAS> (624)
923604-59-5

>  <URL> (624)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/08142017482D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (625)
2173

>  <Formula> (625)
C30H50O5

>  <MolWeight> (625)
490.715

>  <Cat> (625)
S4981

>  <Name> (625)
Cyclogalegenol

>  <Synonyms> (625)
Astramembrangenin, Cyclosieversigenin

>  <Target> (625)
Telomerase

>  <CAS> (625)
78574-94-4

>  <URL> (625)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/08142017482D

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   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> (626)
2175

>  <Formula> (626)
C48H78O20

>  <MolWeight> (626)
975.12092

>  <Cat> (626)
S3843

>  <Name> (626)
Madecassoside

>  <Synonyms> (626)
Asiaticoside A

>  <Target> (626)
Others

>  <Form> (626)
free base
free base
free bas

>  <CAS> (626)
34540-22-2

>  <URL> (626)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/08142017482D

 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> (627)
2181

>  <Formula> (627)
C10H14O2

>  <MolWeight> (627)
166.21696

>  <Cat> (627)
S4990

>  <Name> (627)
TBHQ

>  <Synonyms> (627)
Tert-butylhydroquinone

>  <Target> (627)
Nrf2

>  <Form> (627)
free base

>  <CAS> (627)
1948-33-0

>  <URL> (627)
http://selleckchem.com/products/tbhq.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/08142017482D

 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> (628)
2200

>  <Formula> (628)
C21H27Cl3N2O3

>  <MolWeight> (628)
461.80968

>  <Cat> (628)
S4849

>  <Name> (628)
Levocetirizine Dihydrochloride

>  <Synonyms> (628)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (628)
Histamine Receptor

>  <Form> (628)
dihydrochloride 

>  <CAS> (628)
130018-87-0

>  <URL> (628)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/08142017482D

 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> (629)
2203

>  <Formula> (629)
C8H8O3

>  <MolWeight> (629)
152.14732

>  <Cat> (629)
S4863

>  <Name> (629)
4-Hydroxyphenylacetic acid

>  <Synonyms> (629)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (629)
Others

>  <Form> (629)
free base

>  <CAS> (629)
156-38-7

>  <URL> (629)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4940 Maltol.cdx
csChFnd80/08142017482D

  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> (630)
2210

>  <Formula> (630)
C6H6O3

>  <MolWeight> (630)
126.11004

>  <Cat> (630)
S4940

>  <Name> (630)
Maltol

>  <Synonyms> (630)
Larixinic acid, Palatone, Veltol

>  <Target> (630)
Others

>  <CAS> (630)
118-71-8

>  <URL> (630)
http://selleckchem.com/products/maltol.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/08142017482D

 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
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 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
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 31 12  1  0  0  0  0
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M  END
>  <Mol_ID> (631)
2216

>  <Formula> (631)
C32H40O8

>  <MolWeight> (631)
552.6552

>  <Cat> (631)
S3832

>  <Name> (631)
Euphorbiasteroid

>  <Synonyms> (631)
Euphorbia factor L1

>  <Target> (631)
Others

>  <Form> (631)
free base

>  <CAS> (631)
28649-59-4

>  <URL> (631)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/08142017482D

 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
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    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6406    2.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8530    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
2249

>  <Formula> (632)
C12H22O12

>  <MolWeight> (632)
358.29588

>  <Cat> (632)
S4964

>  <Name> (632)
Lactobionic acid

>  <Synonyms> (632)
Galactosylgluconic acid

>  <Target> (632)
Others

>  <CAS> (632)
96-82-2

>  <URL> (632)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/08142017482D

 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
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (633)
2251

>  <Formula> (633)
C10H8O4

>  <MolWeight> (633)
192.16812

>  <Cat> (633)
S4966

>  <Name> (633)
4-Methylesculetin

>  <Synonyms> (633)
N/A

>  <Target> (633)
Immunology & Inflammation related

>  <Form> (633)
free base

>  <CAS> (633)
529-84-0

>  <URL> (633)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/08142017482D

 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
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   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
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 39 34  1  0  0  0  0
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 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (634)
2254

>  <Formula> (634)
C34H38N3O7P

>  <MolWeight> (634)
631.655181

>  <Cat> (634)
S4977

>  <Name> (634)
Efonidipine

>  <Synonyms> (634)
NZ-105

>  <Target> (634)
Calcium Channel

>  <Form> (634)
free base

>  <CAS> (634)
111011-63-3

>  <URL> (634)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/08142017482D

 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
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 11 15  1  0  0  0  0
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 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> (635)
2255

>  <Formula> (635)
C13H6Cl5NO3

>  <MolWeight> (635)
401.45664

>  <Cat> (635)
S5017

>  <Name> (635)
Oxyclozanide

>  <Synonyms> (635)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (635)
Anti-infection

>  <Form> (635)
free base

>  <CAS> (635)
2277-92-1

>  <URL> (635)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/08142017482D

 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
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 14 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 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> (636)
2262

>  <Formula> (636)
C19H18N6O6

>  <MolWeight> (636)
426.38282

>  <Cat> (636)
S4866

>  <Name> (636)
Nicarbazin

>  <Synonyms> (636)
N/A

>  <Target> (636)
Anti-infection

>  <Form> (636)
salt

>  <CAS> (636)
330-95-0

>  <URL> (636)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/08142017482D

 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> (637)
2263

>  <Formula> (637)
C15H12O2

>  <MolWeight> (637)
224.25458

>  <Cat> (637)
S4937

>  <Name> (637)
4'-Hydroxychalcone

>  <Synonyms> (637)
P-Cinnamoylphenol

>  <Target> (637)
Others

>  <Form> (637)
free base

>  <CAS> (637)
2657-25-2

>  <URL> (637)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/08142017482D

 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> (638)
2268

>  <Formula> (638)
C8H15NaO2

>  <MolWeight> (638)
166.19327

>  <Cat> (638)
S1168

>  <Name> (638)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (638)
N/A 

>  <Target> (638)
GABA Receptor, HDAC

>  <CAS> (638)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (638)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/08142017482D

 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
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6287    3.4667    0.0000 C   0  0  1  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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   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (639)
2271

>  <Formula> (639)
C47H80O18

>  <MolWeight> (639)
933.1273

>  <Cat> (639)
S3785

>  <Name> (639)
Notoginsenoside R1

>  <Synonyms> (639)
Sanchinoside R1

>  <Target> (639)
Others

>  <Form> (639)
free base

>  <CAS> (639)
80418-24-2

>  <URL> (639)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/08142017482D

 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
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    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
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (640)
2272

>  <Formula> (640)
C7H6O3

>  <MolWeight> (640)
138.12074

>  <Cat> (640)
S3952

>  <Name> (640)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (640)
protocatechuic aldehyde

>  <Target> (640)
Others

>  <Form> (640)
free base

>  <CAS> (640)
139-85-5

>  <URL> (640)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/08142017482D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (641)
2274

>  <Formula> (641)
C9H10O4

>  <MolWeight> (641)
182.1733

>  <Cat> (641)
S3969

>  <Name> (641)
Veratric acid

>  <Synonyms> (641)
3,4-Dimethoxybenzoic acid

>  <Target> (641)
Immunology & Inflammation related

>  <Form> (641)
free base

>  <CAS> (641)
34152

>  <URL> (641)
http://selleckchem.com/products/veratric-acid.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/08142017482D

 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
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (642)
2285

>  <Formula> (642)
C19H19ClN6O4S3

>  <MolWeight> (642)
527.03996

>  <Cat> (642)
S1154

>  <Name> (642)
SNS-314 Mesylate

>  <Synonyms> (642)
N/A

>  <Target> (642)
Aurora Kinase

>  <Form> (642)
Mesylate

>  <CAS> (642)
1146618-41-8

>  <URL> (642)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/08142017482D

 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> (643)
2286

>  <Formula> (643)
C18H21N5O2

>  <MolWeight> (643)
339.39164

>  <Cat> (643)
S2868

>  <Name> (643)
Alogliptin£¨SYR-322£©

>  <Synonyms> (643)
N/A

>  <Target> (643)
DPP-4

>  <Form> (643)
Free Base

>  <CAS> (643)
850649-61-5

>  <URL> (643)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/08142017482D

 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
    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  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> (644)
2288

>  <Formula> (644)
C15H14O6

>  <MolWeight> (644)
290.26806

>  <Cat> (644)
S4722

>  <Name> (644)
(+)-Catechin

>  <Synonyms> (644)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (644)
Others

>  <Form> (644)
Free Base

>  <CAS> (644)
154-23-4

>  <URL> (644)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/08142017482D

 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
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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2289

>  <Formula> (645)
C21H18O12

>  <MolWeight> (645)
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>  <Cat> (645)
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>  <Name> (645)
Scutellarin

>  <Synonyms> (645)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (645)
Others

>  <Form> (645)
free base

>  <CAS> (645)
27740-01-8

>  <URL> (645)
http://www.selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (646)
2291

>  <Formula> (646)
C5H6ClNO5RRu

>  <MolWeight> (646)
296.62784

>  <Cat> (646)
S7448

>  <Name> (646)
CORM-3

>  <Synonyms> (646)
N/A

>  <Target> (646)
Immunology & Inflammation related

>  <Form> (646)
Complex

>  <CAS> (646)
475473-26-8

>  <URL> (646)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (647)
2297

>  <Formula> (647)
C21H46NO4P

>  <MolWeight> (647)
407.568001

>  <Cat> (647)
S3056

>  <Name> (647)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (647)
N/A

>  <Target> (647)
Akt

>  <Form> (647)
Free Base

>  <CAS> (647)
58066-85-6

>  <URL> (647)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/08142017482D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (648)
2300

>  <Formula> (648)
C18H21N5O2

>  <MolWeight> (648)
339.39164

>  <Cat> (648)
S5365

>  <Name> (648)
Alogliptin

>  <CAS> (648)
850649-61-5

$$$$
NU7026.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (649)
2302

>  <Formula> (649)
C17H15NO3

>  <MolWeight> (649)
281.3059

>  <Cat> (649)
S2893

>  <Name> (649)
NU7026

>  <Synonyms> (649)
N/A

>  <Target> (649)
DNA-PK

>  <Form> (649)
Free Base

>  <CAS> (649)
154447-35-5

>  <URL> (649)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (650)
2317

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SMI-4a

>  <Synonyms> (650)
N/A

>  <Target> (650)
Pim

>  <Form> (650)
Free Base

>  <CAS> (650)
438190-29-5

>  <URL> (650)
http://www.selleckchem.com/products/smi-4a.html

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GSK2636771

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>  <Target> (652)
PI3K

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Free Base

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1372540-25-4

>  <URL> (652)
http://www.selleckchem.com/products/gsk2636771.html

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>  <URL> (653)
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csChFnd80/08142017482D

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>  <URL> (654)
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C17H13NO3

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UPF 1069

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N/A

>  <Target> (659)
PARP

>  <Form> (659)
Free Base

>  <CAS> (659)
1048371-03-4

>  <URL> (659)
http://www.selleckchem.com/products/upf-1069.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (660)
2349

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C26H21N3O3

>  <MolWeight> (660)
423.46324

>  <Cat> (660)
S7086

>  <Name> (660)
IWR-1-endo

>  <Synonyms> (660)
IWR-1

>  <Target> (660)
Wnt/beta-catenin

>  <Form> (660)
Free Base

>  <CAS> (660)
1127442-82-3

>  <URL> (660)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (661)
2350

>  <Formula> (661)
C25H32N4O7S

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>  <Cat> (661)
S7049

>  <Name> (661)
Oprozomib (ONX 0912)

>  <Synonyms> (661)
N/A

>  <Target> (661)
Proteasome

>  <Form> (661)
Free Base

>  <CAS> (661)
935888-69-0

>  <URL> (661)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/08142017482D

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2353

>  <Formula> (662)
C23H25ClN4O2S

>  <MolWeight> (662)
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>  <Cat> (662)
S7110

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(+)-JQ1

>  <Synonyms> (662)
N/A

>  <Target> (662)
BET

>  <Form> (662)
Free Base

>  <CAS> (662)
1268524-70-4

>  <URL> (662)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/08142017482D

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2354

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C24H28ClN5O2

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453.96442

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S7070

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GSK J4 HCl

>  <Synonyms> (663)
N/A

>  <Target> (663)
Histone Demethylase

>  <Form> (663)
Hydrochloride

>  <CAS> (663)
1373423-53-0(free base)

>  <URL> (663)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/08142017482D

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2355

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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> (664)
Free Base

>  <CAS> (664)
19983-44-9

>  <URL> (664)
http://www.selleckchem.com/products/stattic.html

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Butein.cdx
csChFnd80/08142017482D

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2361

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C15H12O5

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272.25278

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S8036

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Butein

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N/A

>  <Target> (665)
EGFR

>  <Form> (665)
Free Base

>  <CAS> (665)
487-52-5

>  <URL> (665)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/08142017482D

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2367

>  <Formula> (666)
C9H12N2O5

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228.20198

>  <Cat> (666)
S7113

>  <Name> (666)
Zebularine

>  <Synonyms> (666)
N/A

>  <Target> (666)
DNA Methyltransferase

>  <Form> (666)
Free Base

>  <CAS> (666)
654065

>  <URL> (666)
https://www.selleckchem.com/products/zebularine.html

$$$$
GDC-0349.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (667)
2370

>  <Formula> (667)
C24H32N6O3

>  <MolWeight> (667)
452.54928

>  <Cat> (667)
S8040

>  <Name> (667)
GDC-0349

>  <Synonyms> (667)
RG7603

>  <Target> (667)
mTOR

>  <Form> (667)
Free Base

>  <CAS> (667)
1207360-89-1

>  <URL> (667)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
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M  END
>  <Mol_ID> (668)
2371

>  <Formula> (668)
C22H22FN3O3

>  <MolWeight> (668)
395.4267832

>  <Cat> (668)
S7029

>  <Name> (668)
AZD2461

>  <Synonyms> (668)
N/A

>  <Target> (668)
PARP

>  <Form> (668)
Free Base

>  <CAS> (668)
1174043-16-3

>  <URL> (668)
https://www.selleckchem.com/products/azd2461.html

$$$$
untitled.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (669)
2376

>  <Formula> (669)
C21H16N6O2S2

>  <MolWeight> (669)
448.52074

>  <Cat> (669)
S1118

>  <Name> (669)
XL147 analogue

>  <Synonyms> (669)
SAR245408

>  <Target> (669)
PI3K 

>  <Form> (669)
Free Base

>  <CAS> (669)
956958-53-5

>  <URL> (669)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (670)
2377

>  <Formula> (670)
C22H24ClN3O4

>  <MolWeight> (670)
429.89666

>  <Cat> (670)
S1023

>  <Name> (670)
Erlotinib(OSI-744)

>  <Synonyms> (670)
(CP358774, NSC 718781) HCl

>  <Target> (670)
EGFR

>  <Form> (670)
Hydrochloride

>  <CAS> (670)
183319-69-9

>  <URL> (670)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (671)
2379

>  <Formula> (671)
C9H12ClF2N3O4

>  <MolWeight> (671)
299.6590864

>  <Cat> (671)
S1149

>  <Name> (671)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (671)
Gemzar

>  <Target> (671)
DNA/RNA Synthesis

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
122111-03-9

>  <URL> (671)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (672)
2380

>  <Formula> (672)
C16H15BrClN5O4S

>  <MolWeight> (672)
488.7434

>  <Cat> (672)
S1205

>  <Name> (672)
PIK-75 

>  <Synonyms> (672)
N/A

>  <Target> (672)
PI3K, DNA-PK

>  <Form> (672)
Hydrochloride

>  <CAS> (672)
372196-77-5

>  <URL> (672)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Carboplatin.cdx
csChFnd80/08142017482D

 13 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (673)
2383

>  <Formula> (673)
C6H12N2O4Pt

>  <MolWeight> (673)
371.24848

>  <Cat> (673)
S1215

>  <Name> (673)
Carboplatin

>  <Synonyms> (673)
Paraplatin

>  <Target> (673)
DNA/RNA Synthesis

>  <Form> (673)
Free Base

>  <CAS> (673)
41575-94-4

>  <URL> (673)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/08142017482D

 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> (674)
2384

>  <Formula> (674)
C8H14N2O4Pt

>  <MolWeight> (674)
397.28576

>  <Cat> (674)
S1224

>  <Name> (674)
Oxaliplatin (Eloxatin)

>  <Synonyms> (674)
Eloxatin

>  <Target> (674)
DNA/RNA Synthesis 

>  <Form> (674)
Free Base

>  <CAS> (674)
61825-94-3

>  <URL> (674)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/08142017482D

 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> (675)
2385

>  <Formula> (675)
C25H52NO4P

>  <MolWeight> (675)
461.658441

>  <Cat> (675)
S1037

>  <Name> (675)
Perifosine (KRX-0401)

>  <Synonyms> (675)
NSC639966

>  <Target> (675)
Akt

>  <Form> (675)
Free Base

>  <CAS> (675)
157716-52-4

>  <URL> (675)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/08142017482D

 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> (676)
2386

>  <Formula> (676)
C20H16N2O4

>  <MolWeight> (676)
348.35204

>  <Cat> (676)
S1288

>  <Name> (676)
Camptothecin

>  <Synonyms> (676)
N/A

>  <Target> (676)
Topoisomerase

>  <Form> (676)
Free Base

>  <CAS> (676)
2114454

>  <URL> (676)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Ellagic acid.cdx
csChFnd80/08142017482D

 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> (677)
2392

>  <Formula> (677)
C14H6O8

>  <MolWeight> (677)
302.19264

>  <Cat> (677)
S1327

>  <Name> (677)
Ellagic acid

>  <Synonyms> (677)
N/A

>  <Target> (677)
Topoisomerases

>  <Form> (677)
Free Base

>  <CAS> (677)
476-66-4

>  <URL> (677)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/08142017482D

 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> (678)
2397

>  <Formula> (678)
C18H11N3O2S

>  <MolWeight> (678)
333.36384

>  <Cat> (678)
S1360

>  <Name> (678)
GSK1059615

>  <Synonyms> (678)
N/A

>  <Target> (678)
PI3K, mTOR

>  <Form> (678)
Free Base

>  <CAS> (678)
958852-01-2

>  <URL> (678)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/08142017482D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (679)
2399

>  <Formula> (679)
C10H17ClN2O4S3

>  <MolWeight> (679)
360.90098

>  <Cat> (679)
S1375

>  <Name> (679)
Dorzolamide HCL

>  <Synonyms> (679)
Trusopt, Cosopt

>  <Target> (679)
Carbonic Anhydrase

>  <Form> (679)
Hydrochloride

>  <CAS> (679)
130693-82-2

>  <URL> (679)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/08142017482D

 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
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  3  4  1  0  0  0  0
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  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
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 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (680)
2400

>  <Formula> (680)
C9H13N3O6

>  <MolWeight> (680)
259.21602

>  <Cat> (680)
S1384

>  <Name> (680)
Mizoribine (Bredinin)

>  <Synonyms> (680)
HE 69

>  <Target> (680)
DNA/RNA Synthesis

>  <Form> (680)
Free Base

>  <CAS> (680)
50924-49-7

>  <URL> (680)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/08142017482D

 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
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    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
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   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (681)
2404

>  <Formula> (681)
C17H19FN4O4

>  <MolWeight> (681)
362.3555632

>  <Cat> (681)
S1464

>  <Name> (681)
Marbofloxacin

>  <Synonyms> (681)
Marbocyl, Zeniquin

>  <Target> (681)
Topoisomerase

>  <Form> (681)
Free Base

>  <CAS> (681)
115550-35-1

>  <URL> (681)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/08142017482D

 41 42  0  0  0  0  0  0  0  0999 V2000
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    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (682)
2405

>  <Formula> (682)
C26H37FN6O6S2

>  <MolWeight> (682)
612.7369832

>  <Cat> (682)
S1494

>  <Name> (682)
LY2228820

>  <Synonyms> (682)
N/A

>  <Target> (682)
p38 MAPK

>  <Form> (682)
Dimesylate

>  <CAS> (682)
862507-23-1

>  <URL> (682)
http://www.selleckchem.com/products/LY2228820.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/08142017482D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (683)
2408

>  <Formula> (683)
C16H18FN3O3

>  <MolWeight> (683)
319.3308232

>  <Cat> (683)
S1509

>  <Name> (683)
Norfloxacin (Norxacin)

>  <Synonyms> (683)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (683)
Others

>  <Form> (683)
Free Base

>  <CAS> (683)
70458-96-7

>  <URL> (683)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/08142017482D

 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> (684)
2409

>  <Formula> (684)
C8H14N3O6P

>  <MolWeight> (684)
279.187021

>  <Cat> (684)
S1516

>  <Name> (684)
Cidofovir (Vistide)

>  <Synonyms> (684)
Vistide

>  <Target> (684)
Others

>  <Form> (684)
Free Base

>  <CAS> (684)
113852-37-2

>  <URL> (684)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
CCT129202.cdx
csChFnd80/08142017482D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   10.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (685)
2411

>  <Formula> (685)
C23H25ClN8OS

>  <MolWeight> (685)
497.0156

>  <Cat> (685)
S1519

>  <Name> (685)
CCT129202

>  <Synonyms> (685)
N/A

>  <Target> (685)
Aurora Kinase

>  <Form> (685)
Free Base

>  <CAS> (685)
942947-93-5

>  <URL> (685)
http://www.selleckchem.com/products/CCT129202.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/08142017482D

 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> (686)
2419

>  <Formula> (686)
C9H13N3O5

>  <MolWeight> (686)
243.21662

>  <Cat> (686)
S1648

>  <Name> (686)
Cytarabine

>  <Synonyms> (686)
N/A 

>  <Target> (686)
Others

>  <Form> (686)
Free Base

>  <CAS> (686)
147-94-4

>  <URL> (686)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/08142017482D

  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> (687)
2426

>  <Formula> (687)
C4H7NaO2

>  <MolWeight> (687)
110.08695

>  <Cat> (687)
S1999

>  <Name> (687)
Sodium butyrate

>  <Synonyms> (687)
Butyric acid sodium salt

>  <Target> (687)
HDAC

>  <Form> (687)
Sodium Salt

>  <CAS> (687)
156-54-7

>  <URL> (687)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Fudosteine.cdx
csChFnd80/08142017482D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (688)
2430

>  <Formula> (688)
C6H13NO3S

>  <MolWeight> (688)
179.23732

>  <Cat> (688)
S2129

>  <Name> (688)
Fudosteine

>  <Synonyms> (688)
N/A

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
13189-98-5

>  <URL> (688)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/08142017482D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (689)
2435

>  <Formula> (689)
C15H18N2O

>  <MolWeight> (689)
242.31622

>  <Cat> (689)
S2251

>  <Name> (689)
(-)-Huperzine A (HupA)

>  <Synonyms> (689)
N/A

>  <Target> (689)
AChR & GluR

>  <Form> (689)
Free Base

>  <CAS> (689)
102518-79-6

>  <URL> (689)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C24H30ClNO3

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Donepezil HCl (Aricept)

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N/A 

>  <Target> (690)
AChR

>  <Form> (690)
Hydrochloride

>  <CAS> (690)
120011-70-3

>  <URL> (690)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

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>  <Formula> (691)
C19H12F4N4O2

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>  <Cat> (691)
S6005

>  <Name> (691)
VX-702

>  <Synonyms> (691)
N/A

>  <Target> (691)
p38 MAPK 

>  <Form> (691)
Free Base

>  <CAS> (691)
745833-23-2

>  <URL> (691)
http://www.selleckchem.com/products/VX-702.html

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>  <Formula> (692)
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>  <Synonyms> (692)
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>  <Target> (692)
mTOR, PI3K

>  <Form> (692)
Free Base

>  <CAS> (692)
1197160-78-3

>  <URL> (692)
http://www.selleckchem.com/products/pki587.html

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  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> (693)
2452

>  <Formula> (693)
C26H24F4N6O

>  <MolWeight> (693)
512.5019728

>  <Cat> (693)
S2157

>  <Name> (693)
Taladegib (LY2940680)

>  <Synonyms> (693)
N/A

>  <Target> (693)
Hedgehog, Smoothened

>  <Form> (693)
Free Base

>  <CAS> (693)
1258861-20-9

>  <URL> (693)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08142017482D

 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
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    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> (694)
2455

>  <Formula> (694)
C25H19NO3S

>  <MolWeight> (694)
413.48826

>  <Cat> (694)
S2638

>  <Name> (694)
NU7441(KU-57788)

>  <Synonyms> (694)
N/A 

>  <Target> (694)
DNA-PK, PI3K

>  <Form> (694)
Free Base

>  <CAS> (694)
503468-95-9 

>  <URL> (694)
http://www.selleckchem.com/products/nu7441.html

$$$$
Adenine sulfate.cdx
csChFnd80/08142017482D

 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> (695)
2457

>  <Formula> (695)
C10H12N10O4S

>  <MolWeight> (695)
368.33188

>  <Cat> (695)
S1982

>  <Name> (695)
Adenine sulfate

>  <Synonyms> (695)
N/A

>  <Target> (695)
DNA/RNA Synthesis

>  <Form> (695)
Sulfate

>  <CAS> (695)
321-30-2

>  <URL> (695)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/08142017482D

 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> (696)
2458

>  <Formula> (696)
C10H14N5Na2O13P3

>  <MolWeight> (696)
551.144683

>  <Cat> (696)
S1985

>  <Name> (696)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (696)
N/A 

>  <Target> (696)
Others

>  <Form> (696)
Disodium Salt

>  <CAS> (696)
987-65-5

>  <URL> (696)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/08142017482D

 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> (697)
2460

>  <Formula> (697)
C12H20ClN3O

>  <MolWeight> (697)
257.7597

>  <Cat> (697)
S1995

>  <Name> (697)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (697)
N/A 

>  <Target> (697)
DNA/RNA

>  <Form> (697)
Hydrochloride

>  <CAS> (697)
366-70-1

>  <URL> (697)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Flubendazole.cdx
csChFnd80/08142017482D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Flubendazole (Flutelmium)

>  <Synonyms> (698)
N/A 

>  <Target> (698)
Others

>  <Form> (698)
Free Base

>  <CAS> (698)
31430-15-6

>  <URL> (698)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
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N/A

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Aurora Kinase

>  <Form> (699)
Free Base

>  <CAS> (699)
1095382-05-0

>  <URL> (699)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/08142017482D

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315.3156864

>  <Cat> (700)
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>  <Name> (700)
P22077

>  <Synonyms> (700)
N/A

>  <Target> (700)
DUB

>  <Form> (700)
Free Base

>  <CAS> (700)
1247819-59-5

>  <URL> (700)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/08142017482D

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PR-619

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N/A

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DUB

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Free Base

>  <CAS> (701)
2645-32-1

>  <URL> (701)
http://www.selleckchem.com/products/pr-619.html

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N/A

>  <Target> (702)
Wnt/beta-catenin

>  <Form> (702)
Free Base

>  <CAS> (702)
1243243-89-1

>  <URL> (702)
http://www.selleckchem.com/products/wnt-c59-c59.html

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csChFnd80/08142017482D

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>  <Name> (703)
Sodium ascorbate

>  <Synonyms> (703)
N/A

>  <Target> (703)
Vitamin

>  <Form> (703)
Sodium Salt

>  <CAS> (703)
134-03-2

>  <URL> (703)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
DBeQ.cdx
csChFnd80/08142017482D

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2487

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C22H20N4

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340.421

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S7199

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DBeQ

>  <Synonyms> (704)
N/A

>  <Target> (704)
p97

>  <Form> (704)
Free Base

>  <CAS> (704)
177355-84-9

>  <URL> (704)
http://www.selleckchem.com/products/dbeq.html

$$$$
E-64.cdx
csChFnd80/08142017482D

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2489

>  <Formula> (705)
C15H27N5O5

>  <MolWeight> (705)
357.40538

>  <Cat> (705)
S7379

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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

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PYR 41.cdx
csChFnd80/08142017482D

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2490

>  <Formula> (706)
C17H13N3O7

>  <MolWeight> (706)
371.30102

>  <Cat> (706)
S7129

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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

$$$$
CPI-169.cdx
csChFnd80/08142017482D

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>  <Formula> (707)
C27H36N4O5S

>  <MolWeight> (707)
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>  <Cat> (707)
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>  <Name> (707)
CPI-169

>  <Synonyms> (707)
N/A

>  <Target> (707)
Histone Methyltransferase

>  <Form> (707)
Free Base

>  <CAS> (707)
1450655-76-1

>  <URL> (707)
http://www.selleckchem.com/products/cpi-169.html

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Akt

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Free Base

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305834-79-1

>  <URL> (708)
http://www.selleckchem.com/products/sc79.html

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BI-847325.cdx
csChFnd80/08142017482D

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C29H28N4O2

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BI-847325

>  <Synonyms> (709)
N/A

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MEK

>  <Form> (709)
Free Base

>  <CAS> (709)
1207293-36-4

>  <URL> (709)
http://www.selleckchem.com/products/bi-847325.html

$$$$
AZD3839.cdx
csChFnd80/08142017482D

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AZD3839

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N/A

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BACE

>  <Form> (710)
Free Base

>  <CAS> (710)
1227163-84-9

>  <URL> (710)
http://www.selleckchem.com/products/azd3839.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08142017482D

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>  <Formula> (711)
C22H28FNa2O8P

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>  <Cat> (711)
S4028

>  <Name> (711)
Dexamethasone Sodium Phosphate

>  <Synonyms> (711)
N/A

>  <Target> (711)
IL Receptor

>  <Form> (711)
Disodium salt

>  <CAS> (711)
55203-24-2

>  <URL> (711)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AMI-1.cdx
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AMI-1

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N/A

>  <Target> (712)
Histone Methyltransferase

>  <Form> (712)
disodium salt

>  <CAS> (712)
20324-87-2

>  <URL> (712)
http://www.selleckchem.com/products/ami-1.html

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>  <Mol_ID> (713)
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>  <Formula> (713)
C25H16ClN7O3S

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G007-LK

>  <Synonyms> (713)
N/A

>  <Target> (713)
PARP

>  <Form> (713)
Free Base

>  <CAS> (713)
1380672-07-0

>  <URL> (713)
http://www.selleckchem.com/products/g007-lk.html

$$$$
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>  <MolWeight> (714)
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>  <Name> (714)
PF-4989216

>  <Synonyms> (714)
N/A

>  <Target> (714)
PI3K

>  <Form> (714)
Free Base

>  <CAS> (714)
1276553-09-3

>  <URL> (714)
http://www.selleckchem.com/products/pf-4989216.html

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>  <Mol_ID> (715)
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>  <Formula> (715)
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>  <Cat> (715)
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>  <Name> (715)
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>  <Synonyms> (715)
N/A

>  <Target> (715)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (715)
Free Base

>  <CAS> (715)
1627494-13-6

>  <URL> (715)
http://www.selleckchem.com/products/azd8186.html

$$$$
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csChFnd80/08142017482D

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   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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   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (716)
2511

>  <Formula> (716)
C18H23N5NaO8P

>  <MolWeight> (716)
491.367451

>  <Cat> (716)
S7858

>  <Name> (716)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (716)
dbcAMP

>  <Target> (716)
PKA

>  <Form> (716)
sodium salt

>  <CAS> (716)
16980-89-5

>  <URL> (716)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
RTA 408.cdx
csChFnd80/08142017482D

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 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
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 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
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 13 30  2  0  0  0  0
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 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (717)
2514

>  <Formula> (717)
C33H44F2N2O3

>  <MolWeight> (717)
554.7108664

>  <Cat> (717)
S7672

>  <Name> (717)
Omaveloxolone (RTA-408)

>  <Synonyms> (717)
N/A

>  <Target> (717)
NF-¦ÊB

>  <Form> (717)
Free Base

>  <CAS> (717)
1474034-05-3

>  <URL> (717)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/08142017482D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 13 12  1  0  0  0  0
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 15 14  1  6  0  0  0
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 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (718)
2515

>  <Formula> (718)
C10H10BrN5NaO6P

>  <MolWeight> (718)
430.083831

>  <Cat> (718)
S7857

>  <Name> (718)
8-Bromo-cAMP

>  <Synonyms> (718)
N/A

>  <Target> (718)
PKA

>  <Form> (718)
sodium salt

>  <CAS> (718)
76939-46-3

>  <URL> (718)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/08142017482D

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Smoothened Agonist (SAG) HCl

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N/A

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Hedgehog/Smoothened

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Hydrochloride

>  <CAS> (719)
912545-86-9

>  <URL> (719)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TH287.cdx
csChFnd80/08142017482D

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MTH1

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Free Base

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1609960-30-6

>  <URL> (720)
http://www.selleckchem.com/products/th287.html

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GSK503.cdx
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2522

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C31H38N6O2

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526.67242

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S7804

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GSK503

>  <Synonyms> (721)
N/A

>  <Target> (721)
Histone Methyltransferase

>  <Form> (721)
Free Base

>  <CAS> (721)
1346572-63-1

>  <URL> (721)
http://www.selleckchem.com/products/gsk503.html

$$$$
FLLL32.cdx
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2524

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C28H32O6

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>  <Cat> (722)
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FLLL32

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N/A

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JAK

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1226895-15-3

>  <URL> (722)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/08142017482D

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DNA/RNA Synthesis

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59-14-3

>  <URL> (723)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
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GDC-0032

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RG7604

>  <Target> (724)
PI3K

>  <Form> (724)
Free Base

>  <CAS> (724)
1282512-48-4

>  <URL> (724)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (725)
2529

>  <Formula> (725)
C25H31N3O4

>  <MolWeight> (725)
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>  <Cat> (725)
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>  <Name> (725)
CPI-360

>  <Synonyms> (725)
N/A

>  <Target> (725)
Histone Methyltransferase

>  <Form> (725)
Free Base

>  <CAS> (725)
1802175-06-9

>  <URL> (725)
http://www.selleckchem.com/products/cpi-360.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (726)
2531

>  <Formula> (726)
C11H10N2O2S

>  <MolWeight> (726)
234.2743

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S7914

>  <Name> (726)
Isoxazole 9 (ISX-9)

>  <Synonyms> (726)
N/A

>  <Target> (726)
Others

>  <Form> (726)
Free Base

>  <CAS> (726)
832115-62-5

>  <URL> (726)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (727)
2532

>  <Formula> (727)
C25H32O13

>  <MolWeight> (727)
540.51378

>  <Cat> (727)
S7867

>  <Name> (727)
Oleuropein

>  <Synonyms> (727)
N/A

>  <Target> (727)
ROS

>  <Form> (727)
Free Base

>  <CAS> (727)
32619-42-4

>  <URL> (727)
http://www.selleckchem.com/products/oleuropein.html

$$$$
PF-03084014.cdx
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http://www.selleckchem.com/products/vr23.html

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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
 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> (740)
2560

>  <Formula> (740)
C20H22ClN7O

>  <MolWeight> (740)
411.88798

>  <Cat> (740)
S8666

>  <Name> (740)
BAY 1895344

>  <Synonyms> (740)
N/A

>  <Target> (740)
ATR

>  <Form> (740)
hydrochloride

>  <CAS> (740)
1876467-74-1(free base)

>  <URL> (740)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08142017482D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (741)
2561

>  <Formula> (741)
C21H25ClN2O2

>  <MolWeight> (741)
372.8884

>  <Cat> (741)
S8483

>  <Name> (741)
CBL0137(CBL-0137)

>  <Synonyms> (741)
CBLC137, Curaxin 137

>  <Target> (741)
FACT,p53,NF-¦ÊB 

>  <Form> (741)
hydrochloride

>  <CAS> (741)
1197397-89-9

>  <URL> (741)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/08142017482D

  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> (742)
2562

>  <Formula> (742)
R

>  <Cat> (742)
S5104

>  <Name> (742)
Tea polyphenol

>  <Synonyms> (742)
N/A

>  <Target> (742)
Others

>  <CAS> (742)
84650-60-2

>  <URL> (742)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/08142017482D

 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> (743)
2564

>  <Formula> (743)
C20H40O

>  <MolWeight> (743)
296.531

>  <Cat> (743)
S5121

>  <Name> (743)
Phytol

>  <Synonyms> (743)
trans-Phytol

>  <Target> (743)
PPAR¦Á

>  <Form> (743)
free base

>  <CAS> (743)
150-86-7

>  <URL> (743)
http://www.selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/08142017482D

 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> (744)
2567

>  <Formula> (744)
C8H16O2

>  <MolWeight> (744)
144.21144

>  <Cat> (744)
S3944

>  <Name> (744)
Valproic acid

>  <Synonyms> (744)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (744)
HDAC1

>  <Form> (744)
free base

>  <CAS> (744)
99-66-1

>  <URL> (744)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5140 Cinene.cdx
csChFnd80/08142017482D

 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> (745)
2570

>  <Formula> (745)
C10H16

>  <MolWeight> (745)
136.23404

>  <Cat> (745)
S5140

>  <Name> (745)
Cinene

>  <Synonyms> (745)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (745)
Others

>  <Form> (745)
free base

>  <CAS> (745)
138-86-3

>  <URL> (745)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/08142017482D

 42 43  0  0  0  0  0  0  0  0999 V2000
   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
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    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  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 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
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (746)
2571

>  <Formula> (746)
C40H56O2

>  <MolWeight> (746)
568.87144

>  <Cat> (746)
S5103

>  <Name> (746)
lutein

>  <Synonyms> (746)
Xanthophyll, Xantofyl

>  <Target> (746)
Others

>  <Form> (746)
free base

>  <CAS> (746)
127-40-2

>  <URL> (746)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/08142017482D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0401    3.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    4.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  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
M  END
>  <Mol_ID> (747)
2572

>  <Formula> (747)
C11H16O2

>  <MolWeight> (747)
180.24354

>  <Cat> (747)
S5119

>  <Name> (747)
Olivetol

>  <Synonyms> (747)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (747)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (747)
free base

>  <CAS> (747)
500-66-3

>  <URL> (747)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/08142017482D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (748)
2578

>  <Formula> (748)
C5H11NO2Se

>  <MolWeight> (748)
196.10634

>  <Cat> (748)
S3973

>  <Name> (748)
L-SelenoMethionine

>  <Synonyms> (748)
N/A

>  <Target> (748)
ROS

>  <Form> (748)
free base

>  <CAS> (748)
3211-76-5

>  <URL> (748)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/08142017482D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    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  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  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  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 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
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 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
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 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
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 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
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 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
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 73 75  1  0  0  0  0
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 53 80  1  0  0  0  0
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 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (749)
2580

>  <Formula> (749)
C54H83NaO23

>  <MolWeight> (749)
1123.21279

>  <Cat> (749)
S3770

>  <Name> (749)
Sodium Aescinate

>  <Synonyms> (749)
Escin sodium salt

>  <Target> (749)
Others

>  <Form> (749)
sodium salt

>  <CAS> (749)
20977-05-3

>  <URL> (749)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/08142017482D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  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> (750)
2582

>  <Formula> (750)
C10H14O

>  <MolWeight> (750)
150.21756

>  <Cat> (750)
S3788

>  <Name> (750)
Carvacrol

>  <Synonyms> (750)
cymophenol

>  <Target> (750)
Others

>  <Form> (750)
free base

>  <CAS> (750)
499-75-2

>  <URL> (750)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/08142017482D

  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
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (751)
2587

>  <Formula> (751)
C6H10OS2

>  <MolWeight> (751)
162.273

>  <Cat> (751)
S3860

>  <Name> (751)
Allicin

>  <Synonyms> (751)
diallyl thiosulfinate

>  <Target> (751)
Others

>  <Form> (751)
free base

>  <CAS> (751)
539-86-6

>  <URL> (751)
http://www.selleckchem.com/products/allicin.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/08142017482D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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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 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
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 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (752)
2590

>  <Formula> (752)
C30H26O13

>  <MolWeight> (752)
594.51964

>  <Cat> (752)
S5105

>  <Name> (752)
Proanthocyanidins

>  <Synonyms> (752)
condensed tannins

>  <Target> (752)
others

>  <Form> (752)
free base

>  <CAS> (752)
20347-71-1

>  <URL> (752)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3891 Vincamine.cdx
csChFnd80/08142017482D

 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
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    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
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  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
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 18 23  1  0  0  0  0
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 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (753)
2593

>  <Formula> (753)
C21H26N2O3

>  <MolWeight> (753)
354.44274

>  <Cat> (753)
S3891

>  <Name> (753)
Vincamine

>  <Synonyms> (753)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (753)
Others

>  <Form> (753)
free base

>  <CAS> (753)
1617-90-9

>  <URL> (753)
http://www.selleckchem.com/products/vincamine.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/08142017482D

 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
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   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    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
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (754)
2596

>  <Formula> (754)
C18H24O

>  <MolWeight> (754)
256.38256

>  <Cat> (754)
S3813

>  <Name> (754)
Bakuchiol

>  <Synonyms> (754)
(S)-(+)-Bakuchiol

>  <Target> (754)
Immunology & Inflammation related

>  <Form> (754)
free base

>  <CAS> (754)
10309-37-2

>  <URL> (754)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/08142017482D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 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  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (755)
2597

>  <Formula> (755)
C27H30N4O3

>  <MolWeight> (755)
458.5521

>  <Cat> (755)
S8495

>  <Name> (755)
WT161

>  <Synonyms> (755)
N/A

>  <Target> (755)
HDAC1,2,6

>  <Form> (755)
free base

>  <CAS> (755)
1206731-57-8

>  <URL> (755)
http://www.selleckchem.com/products/wt161.html

$$$$
Bromosporine.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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csChFnd80/08142017482D

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C12H15Cl2NO

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MMP

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Free Base

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2044451

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http://www.selleckchem.com/products/nsc-405020.html

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AZD1080.cdx
csChFnd80/08142017482D

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>  <Target> (758)
GSK-3

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Free Base

>  <CAS> (758)
612487-72-6

>  <URL> (758)
http://www.selleckchem.com/products/azd1080.html

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csChFnd80/08142017482D

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p53

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Free Base

>  <CAS> (759)
71555-25-4

>  <URL> (759)
http://www.selleckchem.com/products/nsc319726.html

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csChFnd80/08142017482D

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>  <Formula> (760)
C32H37N5O3

>  <MolWeight> (760)
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EPZ005687

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>  <Target> (760)
Histone Methyltransferase

>  <Form> (760)
Free Base

>  <CAS> (760)
1396772-26-1

>  <URL> (760)
http://www.selleckchem.com/products/epz005687.html

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purmorphamine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (761)
2617

>  <Formula> (761)
C31H32N6O2

>  <MolWeight> (761)
520.62478

>  <Cat> (761)
S3042

>  <Name> (761)
Purmorphamine

>  <Synonyms> (761)
N/A

>  <Target> (761)
Hedgehog/Smoothened

>  <Form> (761)
Free Base

>  <CAS> (761)
483367-10-8

>  <URL> (761)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
brefeldin A.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (762)
2619

>  <Formula> (762)
C16H24O4

>  <MolWeight> (762)
280.35936

>  <Cat> (762)
S7046

>  <Name> (762)
Brefeldin A 

>  <Synonyms> (762)
BFA

>  <Target> (762)
ATPase

>  <Form> (762)
Free Base

>  <CAS> (762)
20350-15-6

>  <URL> (762)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (763)
2621

>  <Formula> (763)
C25H34N8O

>  <MolWeight> (763)
462.59046

>  <Cat> (763)
S7087

>  <Name> (763)
GSK2334470

>  <Synonyms> (763)
N/A

>  <Target> (763)
PDK-1

>  <Form> (763)
Free Base

>  <CAS> (763)
1227911-45-6

>  <URL> (763)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (764)
2623

>  <Formula> (764)
C24H26N4O

>  <MolWeight> (764)
386.48944

>  <Cat> (764)
S7127

>  <Name> (764)
TIC10 analogue

>  <Synonyms> (764)
TRAIL-inducing Compound 10

>  <Target> (764)
Akt

>  <Form> (764)
Free Base

>  <CAS> (764)
41276-02-2

>  <URL> (764)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/08142017482D

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1260907-17-2

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BIO

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

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GSK-3

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Free Base

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667463-62-9

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OAC1

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Oct4-activating Compound 1

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Free Base

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300586-90-7

>  <URL> (767)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/08142017482D

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TGF-beta/Smad

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Free Base

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446859-33-2

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http://www.selleckchem.com/products/repsox.html

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    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 22  7  1  0  0  0  0
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 23 24  2  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (770)
2632

>  <Formula> (770)
C21H23N7O3S

>  <MolWeight> (770)
453.51742

>  <Cat> (770)
S7253

>  <Name> (770)
AZD2858

>  <Synonyms> (770)
N/A

>  <Target> (770)
GSK-3

>  <Form> (770)
Free Base

>  <CAS> (770)
486424-20-8

>  <URL> (770)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/08142017482D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
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 15 10  1  0  0  0  0
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 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (771)
2633

>  <Formula> (771)
C15H14O3

>  <MolWeight> (771)
242.26986

>  <Cat> (771)
S7261

>  <Name> (771)
Beta-Lapachone

>  <Synonyms> (771)
¦Â-Lapachone, ARQ-501

>  <Target> (771)
Topoisomerase

>  <Form> (771)
Free Base

>  <CAS> (771)
4707-32-8

>  <URL> (771)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/08142017482D

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  1  6  1  0  0  0  0
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 15 19  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
>  <Mol_ID> (772)
2634

>  <Formula> (772)
C23H26ClNO

>  <MolWeight> (772)
367.91164

>  <Cat> (772)
S8004

>  <Name> (772)
ZM 39923 HCl

>  <Synonyms> (772)
N/A

>  <Target> (772)
JAK

>  <Form> (772)
HCl

>  <CAS> (772)
1021868-92-7

>  <URL> (772)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 23 18  1  0  0  0  0
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M  END
>  <Mol_ID> (773)
2635

>  <Formula> (773)
C18H14N2O4

>  <MolWeight> (773)
322.31476

>  <Cat> (773)
S8047

>  <Name> (773)
Dynasore

>  <Synonyms> (773)
N/A

>  <Target> (773)
Dynamin

>  <Form> (773)
Free Base

>  <CAS> (773)
304448-55-3

>  <URL> (773)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/08142017482D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (774)
2636

>  <Formula> (774)
C12H11N3O

>  <MolWeight> (774)
213.23524

>  <Cat> (774)
S8076

>  <Name> (774)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (774)
N/A

>  <Target> (774)
Dehydrogenase

>  <Form> (774)
Free Base

>  <CAS> (774)
91396-88-2

>  <URL> (774)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/08142017482D

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   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (775)
2637

>  <Formula> (775)
C28H40BrN7O4

>  <MolWeight> (775)
618.5657

>  <Cat> (775)
S7079

>  <Name> (775)
SGC 0946

>  <Synonyms> (775)
N/A

>  <Target> (775)
Histone Methyltransferase

>  <Form> (775)
Free Base

>  <URL> (775)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/08142017482D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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 11 12  1  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 29 31  1  0  0  0  0
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 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (776)
2638

>  <Formula> (776)
C30H31ClN4O4

>  <MolWeight> (776)
547.04454

>  <Cat> (776)
S7242

>  <Name> (776)
Erastin

>  <Synonyms> (776)
N/A

>  <Target> (776)
Ferroptosis

>  <Form> (776)
Free Base

>  <CAS> (776)
571203-78-6

>  <URL> (776)
http://www.selleckchem.com/products/erastin.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08142017482D

 38 41  0  0  0  0  0  0  0  0999 V2000
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   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
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 17 28  1  0  0  0  0
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 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (777)
2640

>  <Formula> (777)
C26H27N5O5S2

>  <MolWeight> (777)
553.65308

>  <Cat> (777)
S7207

>  <Name> (777)
Ro 31-8220 Mesylate

>  <Synonyms> (777)
Bisindolylmaleimide IX Mesylate

>  <Target> (777)
PKC

>  <Form> (777)
Mesylate

>  <CAS> (777)
138489-18-6

>  <URL> (777)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/08142017482D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (778)
2642

>  <Formula> (778)
C32H43NO4

>  <MolWeight> (778)
505.68812

>  <Cat> (778)
S8078

>  <Name> (778)
Bardoxolone Methyl

>  <Synonyms> (778)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (778)
I¦ÊB/IKK

>  <Form> (778)
Free Base

>  <CAS> (778)
218600-53-4

>  <URL> (778)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (779)
2643

>  <Formula> (779)
C15H17FN6O2S

>  <MolWeight> (779)
364.3978832

>  <Cat> (779)
S7018

>  <Name> (779)
CZC24832

>  <Synonyms> (779)
N/A

>  <Target> (779)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (779)
Free Base

>  <CAS> (779)
1159824-67-5

>  <URL> (779)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (780)
2644

>  <Formula> (780)
C27H23N7O

>  <MolWeight> (780)
461.51782

>  <Cat> (780)
S7276

>  <Name> (780)
SGI-1027

>  <Synonyms> (780)
DNA Methyltransferase Inhibitor II

>  <Target> (780)
DNA Methyltransferase

>  <Form> (780)
Free Base

>  <CAS> (780)
1020149-73-8

>  <URL> (780)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
ETP-46464.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (781)
2646

>  <Formula> (781)
C30H22N4O2

>  <MolWeight> (781)
470.52128

>  <Cat> (781)
S8050

>  <Name> (781)
ETP-46464

>  <Synonyms> (781)
N/A

>  <Target> (781)
mTOR

>  <Form> (781)
Free Base

>  <CAS> (781)
1345675-02-6

>  <URL> (781)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (782)
2648

>  <Formula> (782)
C23H22FN3O4S

>  <MolWeight> (782)
455.5018832

>  <Cat> (782)
S7035

>  <Name> (782)
XL388

>  <Synonyms> (782)
N/A

>  <Target> (782)
mTOR

>  <Form> (782)
Free Base

>  <CAS> (782)
1251156-08-7

>  <URL> (782)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08142017482D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (783)
2650

>  <Formula> (783)
C24H27Cl2N5O

>  <MolWeight> (783)
472.41008

>  <Cat> (783)
S7306

>  <Name> (783)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (783)
BML-275,Compound C

>  <Target> (783)
AMPK

>  <Form> (783)
Dihydrochloride

>  <CAS> (783)
1219168-18-9

>  <URL> (783)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (784)
2654

>  <Formula> (784)
C24H21F2NO4

>  <MolWeight> (784)
425.4246464

>  <Cat> (784)
S7214

>  <Name> (784)
Skepinone-L

>  <Synonyms> (784)
N/A

>  <Target> (784)
p38 MAPK

>  <Form> (784)
Free Base

>  <CAS> (784)
1221485-83-1

>  <URL> (784)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
bms-345541.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (785)
2708

>  <Formula> (785)
C14H17N5

>  <MolWeight> (785)
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>  <Cat> (785)
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>  <Name> (785)
bms-345541

>  <Synonyms> (785)
N/A

>  <Target> (785)
I¦ÊB/IKK

>  <Form> (785)
Free Base

>  <CAS> (785)
445430-58-0

>  <URL> (785)
http://www.selleckchem.com/products/bms-345541.html

$$$$
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csChFnd80/08142017482D

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XL139

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Hedgehog/Smoothened

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Free Base

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1059734-66-5

>  <URL> (786)
http://www.selleckchem.com/products/bms-833923.html

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Tazemetostat (EPZ-6438)

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E7438

>  <Target> (787)
Histone Methyltransferase

>  <Form> (787)
Free Base

>  <CAS> (787)
1403254-99-8

>  <URL> (787)
http://www.selleckchem.com/products/epz-6438.html

$$$$
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2712

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C20H22N2O5

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RVX-208(RVX-000222)

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RVX-000222

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Epigenetic Reader Domain

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Free Base

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1044870-39-4

>  <URL> (788)
http://www.selleckchem.com/products/rvx-208.html

$$$$
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csChFnd80/08142017482D

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JAK

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Free Base

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945755-56-6

>  <URL> (789)
http://www.selleckchem.com/products/xl019.html

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>  <Target> (790)
Histone Methyltransferase

>  <Form> (790)
Free Base

>  <CAS> (790)
1431612-23-5

>  <URL> (790)
http://www.selleckchem.com/products/unc1999.html

$$$$
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JIB04 (NSC693627)

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NSC693627

>  <Target> (791)
Histone demethylases

>  <Form> (791)
Free Base

>  <CAS> (791)
199596-05-9

>  <URL> (791)
http://www.selleckchem.com/products/jib-04.html

$$$$
Mdivi-1.cdx
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Mdivi-1

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>  <Target> (792)
Dynamin

>  <Form> (792)
Free Base

>  <CAS> (792)
338967-87-6

>  <URL> (792)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
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>  <Mol_ID> (793)
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>  <Cat> (793)
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>  <Name> (793)
MM-102

>  <Synonyms> (793)
HMTase Inhibitor IX

>  <Target> (793)
Histone Methyltransferase

>  <Form> (793)
Free Base

>  <CAS> (793)
1417329-24-8

>  <URL> (793)
http://www.selleckchem.com/products/mm-102.html

$$$$
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M  END
>  <Mol_ID> (794)
2727

>  <Formula> (794)
C28H32N4O3

>  <MolWeight> (794)
472.57868

>  <Cat> (794)
S8057

>  <Name> (794)
Pacritinib (SB1518)

>  <Synonyms> (794)
N/A

>  <Target> (794)
JAK

>  <Form> (794)
Free Base

>  <CAS> (794)
937272-79-2

>  <URL> (794)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/08142017482D

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2729

>  <Formula> (795)
C16H20N2

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240.3434

>  <Cat> (795)
S7351

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JSH-23

>  <Synonyms> (795)
N/A

>  <Target> (795)
NF-¦ÊB

>  <Form> (795)
Free Base

>  <CAS> (795)
749886-87-1

>  <URL> (795)
http://www.selleckchem.com/products/jsh-23.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/08142017482D

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2731

>  <Formula> (796)
C20H25N3O2

>  <MolWeight> (796)
339.4314

>  <Cat> (796)
S7292

>  <Name> (796)
RG2833 (RGFP109)

>  <Synonyms> (796)
N/A

>  <Target> (796)
HDAC

>  <Form> (796)
Free Base

>  <CAS> (796)
1215493-56-3

>  <URL> (796)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
WZ4003.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (797)
2735

>  <Formula> (797)
C25H29ClN6O3

>  <MolWeight> (797)
496.98916

>  <Cat> (797)
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>  <Name> (797)
WZ4003

>  <Synonyms> (797)
N/A

>  <Target> (797)
AMPK

>  <Form> (797)
Free Base

>  <CAS> (797)
1214265-58-3

>  <URL> (797)
http://www.selleckchem.com/products/wz4003.html

$$$$
ID-8.cdx
csChFnd80/08142017482D

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DYRK

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Free Base

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147591-46-6

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http://www.selleckchem.com/products/id-8.html

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csChFnd80/08142017482D

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p97

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1418013-75-8

>  <URL> (799)
http://www.selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/08142017482D

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C17H16O4

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Caffeic acid phenethyl ester(CAPE)

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CAPE, Phenylethyl Caffeate

>  <Target> (800)
NF-¦ÊB

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Free Base

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104594-70-9

>  <URL> (800)
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$$$$
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csChFnd80/08142017482D

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1243244-14-5

>  <URL> (801)
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csChFnd80/08142017482D

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ATM/ATR

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>  <URL> (802)
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LM-3096 IWP L6.cdx
csChFnd80/08142017482D

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Wnt/beta-catenin

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Free Base

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1427782-89-5

>  <URL> (803)
http://www.selleckchem.com/products/iwp-l6.html

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SGC-CBP30.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (804)
2748

>  <Formula> (804)
C28H33ClN4O3

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>  <Cat> (804)
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>  <Name> (804)
SGC-CBP30

>  <Synonyms> (804)
N/A

>  <Target> (804)
Epigenetic Reader Domain

>  <Form> (804)
Free Base

>  <URL> (804)
http://www.selleckchem.com/products/sgc-cbp30.html

$$$$
VE-822.cdx
csChFnd80/08142017482D

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VE-822

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N/A

>  <Target> (805)
ATM/ATR

>  <Form> (805)
Free Base

>  <CAS> (805)
1232416-25-9

>  <URL> (805)
http://www.selleckchem.com/products/ve-822.html

$$$$
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>  <Mol_ID> (806)
2751

>  <Formula> (806)
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>  <Target> (806)
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>  <Form> (806)
Free Base

>  <CAS> (806)
487021-52-3

>  <URL> (806)
http://www.selleckchem.com/products/ar-a014418.html

$$$$
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csChFnd80/08142017482D

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TGF-beta/Smad

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1431985-92-0

>  <URL> (807)
http://www.selleckchem.com/products/k02288.html

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Aurora Kinase

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Free Base

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885325-71-3

>  <URL> (808)
http://www.selleckchem.com/products/mk-8745.html

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Free Base

>  <CAS> (809)
313967-18-9

>  <URL> (809)
http://www.selleckchem.com/products/fli-06.html

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1469924-27-3

>  <URL> (810)
http://www.selleckchem.com/products/atglistatin.html

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M  END
>  <Mol_ID> (811)
2762

>  <Formula> (811)
C19H19N3O2

>  <MolWeight> (811)
321.37306

>  <Cat> (811)
S7438

>  <Name> (811)
ME0328

>  <Synonyms> (811)
N/A

>  <Target> (811)
PARP

>  <Form> (811)
Free Base

>  <CAS> (811)
1445251-22-8

>  <URL> (811)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (812)
2763

>  <Formula> (812)
C17H30N2O5

>  <MolWeight> (812)
342.4305

>  <Cat> (812)
S7393

>  <Name> (812)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (812)
E-64d

>  <Target> (812)
Cysteine Protease

>  <Form> (812)
Free Base

>  <CAS> (812)
88321-09-9

>  <URL> (812)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (813)
2764

>  <Formula> (813)
C19H12ClNO6S

>  <MolWeight> (813)
417.81968

>  <Cat> (813)
S7460

>  <Name> (813)
BTB06584

>  <Synonyms> (813)
N/A

>  <Target> (813)
ATPase

>  <Form> (813)
Free Base

>  <CAS> (813)
219793-45-0

>  <URL> (813)
http://www.selleckchem.com/products/btb06584.html

$$$$
NSC697923.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (814)
2767

>  <Formula> (814)
C11H9NO5S

>  <MolWeight> (814)
267.25786

>  <Cat> (814)
S7142

>  <Name> (814)
NSC697923

>  <Synonyms> (814)
N/A

>  <Target> (814)
E2 conjugating

>  <Form> (814)
Free Base

>  <CAS> (814)
343351-67-7

>  <URL> (814)
http://www.selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (815)
2771

>  <Formula> (815)
C7H9N5S

>  <MolWeight> (815)
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S7470

>  <Name> (815)
Triapine

>  <Synonyms> (815)
3-AP

>  <Target> (815)
DNA/RNA Synthesis

>  <Form> (815)
Free Base

>  <CAS> (815)
236392-56-6

>  <URL> (815)
http://www.selleckchem.com/products/triapine.html

$$$$
UNC669.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (816)
2772

>  <Formula> (816)
C15H20BrN3O

>  <MolWeight> (816)
338.2428

>  <Cat> (816)
S7373

>  <Name> (816)
UNC669

>  <Synonyms> (816)
N/A

>  <Target> (816)
Epigenetic Reader Domain

>  <Form> (816)
Free Base

>  <CAS> (816)
1314241-44-5

>  <URL> (816)
http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (817)
2773

>  <Formula> (817)
C25H23ClN6

>  <MolWeight> (817)
442.94332

>  <Cat> (817)
S7507

>  <Name> (817)
LDN193189 HCl

>  <Synonyms> (817)
N/A

>  <Target> (817)
TGF-beta/Smad

>  <Form> (817)
Hydrochloride

>  <CAS> (817)
1062368-62-0

>  <URL> (817)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
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M  END
>  <Mol_ID> (818)
2774

>  <Formula> (818)
C9H6N2O4

>  <MolWeight> (818)
206.15494

>  <Cat> (818)
S7449

>  <Name> (818)
CRT0044876

>  <Synonyms> (818)
NSC 69877

>  <Target> (818)
DNA/RNA Synthesis

>  <Form> (818)
Free Base

>  <CAS> (818)
6960-45-8

>  <URL> (818)
http://www.selleckchem.com/products/crt0044876.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (819)
2776

>  <Formula> (819)
C15H10BrN3O

>  <MolWeight> (819)
328.1634

>  <Cat> (819)
S7193

>  <Name> (819)
1-Azakenpaullone

>  <Synonyms> (819)
N/A

>  <Target> (819)
GSK-3

>  <Form> (819)
Free Base

>  <CAS> (819)
676596-65-9

>  <URL> (819)
http://www.selleckchem.com/products/1-azakenpaullone.html

$$$$
OTX015.cdx
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>  <Mol_ID> (820)
2780

>  <Formula> (820)
C25H22ClN5O2S

>  <MolWeight> (820)
491.99248

>  <Cat> (820)
S7360

>  <Name> (820)
OTX015

>  <Synonyms> (820)
N/A

>  <Target> (820)
BET

>  <Form> (820)
Free Base

>  <CAS> (820)
202590-98-5

>  <URL> (820)
http://www.selleckchem.com/products/otx015.html

$$$$
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>  <Mol_ID> (821)
2783

>  <Formula> (821)
C19H23N3O3

>  <MolWeight> (821)
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>  <Name> (821)
Nexturastat A

>  <Synonyms> (821)
N/A

>  <Target> (821)
Nexturastat A

>  <Form> (821)
Free Base

>  <CAS> (821)
1403783-31-2

>  <URL> (821)
http://www.selleckchem.com/products/nexturastat-a.html

$$$$
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csChFnd80/08142017482D

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M  END
>  <Mol_ID> (826)
2795

>  <Formula> (826)
C15H26N2O5

>  <MolWeight> (826)
314.37734

>  <Cat> (826)
S7392

>  <Name> (826)
Loxistatin Acid (E-64C)

>  <Synonyms> (826)
NSC 694279, EP 475

>  <Target> (826)
Cysteine Protease

>  <Form> (826)
Free Base

>  <CAS> (826)
76684-89-4

>  <URL> (826)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (827)
2796

>  <Formula> (827)
C6H9NO5

>  <MolWeight> (827)
175.13936

>  <Cat> (827)
S7483

>  <Name> (827)
DMOG

>  <Synonyms> (827)
Dimethyloxalylglycine

>  <Target> (827)
Hydroxylase

>  <Form> (827)
Free Base

>  <CAS> (827)
89464-63-1

>  <URL> (827)
http://www.selleckchem.com/products/dmog.html

$$$$
Trelagliptin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (828)
2797

>  <Formula> (828)
C18H20FN5O2

>  <MolWeight> (828)
357.3821032

>  <Cat> (828)
S7513

>  <Name> (828)
Trelagliptin

>  <Synonyms> (828)
SYR-472

>  <Target> (828)
DPP-4

>  <Form> (828)
Free Base

>  <CAS> (828)
865759-25-7

>  <URL> (828)
http://www.selleckchem.com/products/trelagliptin.html

$$$$
PU-H71.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (829)
2798

>  <Formula> (829)
C18H21IN6O2S

>  <MolWeight> (829)
512.36781

>  <Cat> (829)
S8039

>  <Name> (829)
PU-H71

>  <Synonyms> (829)
NSC 750424

>  <Target> (829)
HSP 

>  <Form> (829)
Free Base

>  <CAS> (829)
873436-91-0

>  <URL> (829)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (830)
2799

>  <Formula> (830)
C22H22N4O7

>  <MolWeight> (830)
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>  <Cat> (830)
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NMS-E973

>  <Synonyms> (830)
N/A

>  <Target> (830)
HSP

>  <Form> (830)
Free Base

>  <CAS> (830)
1253584-84-7

>  <URL> (830)
http://www.selleckchem.com/products/nms-e973.html

$$$$
OG-L002.cdx
csChFnd80/08142017482D

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2800

>  <Formula> (831)
C15H15NO

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>  <Cat> (831)
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>  <Name> (831)
OG-L002

>  <Synonyms> (831)
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>  <Target> (831)
Histone demethylases

>  <Form> (831)
Free Base

>  <CAS> (831)
1357302-64-7

>  <URL> (831)
http://www.selleckchem.com/products/og-l002.html

$$$$
C646.cdx
csChFnd80/08142017482D

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Histone Acetyltransferase

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Free Base

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328968-36-1

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http://www.selleckchem.com/products/c646.html

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csChFnd80/08142017482D

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N/A

>  <Target> (833)
Epigenetic Reader Domain

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Free Base

>  <CAS> (833)
1415800-43-9

>  <URL> (833)
http://www.selleckchem.com/products/nuc1215.html

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EGFR

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1421373-65-0

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http://www.selleckchem.com/products/azd9291.html

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LM-3086.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (840)
2816

>  <Formula> (840)
C22H26FN3O2

>  <MolWeight> (840)
383.4591432

>  <Cat> (840)
S7215

>  <Name> (840)
Losmapimod

>  <Synonyms> (840)
GW856553X, GW856553, GSK-AHAB

>  <Target> (840)
p38 MAPK

>  <Form> (840)
Free Base

>  <CAS> (840)
585543-15-3

>  <URL> (840)
http://www.selleckchem.com/products/losmapimod.html

$$$$
ML323.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (841)
2819

>  <Formula> (841)
C23H24N6

>  <MolWeight> (841)
384.47686

>  <Cat> (841)
S7529

>  <Name> (841)
ML323

>  <Synonyms> (841)
N/A

>  <Target> (841)
DUB

>  <Form> (841)
Free Base

>  <CAS> (841)
1572414-83-5

>  <URL> (841)
http://www.selleckchem.com/products/ml323.html

$$$$
IOX1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (842)
2820

>  <Formula> (842)
C10H7NO3

>  <MolWeight> (842)
189.16748

>  <Cat> (842)
S7234

>  <Name> (842)
IOX1

>  <Synonyms> (842)
N/A

>  <Target> (842)
Histone demethylases

>  <Form> (842)
Free Base

>  <CAS> (842)
5852-78-8

>  <URL> (842)
http://www.selleckchem.com/products/iox1.html

$$$$
SC75741.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (843)
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>  <Formula> (843)
C29H23N7O2S2

>  <MolWeight> (843)
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>  <Cat> (843)
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>  <Name> (843)
SC75741

>  <Synonyms> (843)
N/A

>  <Target> (843)
NF-¦ÊB

>  <Form> (843)
Free Base

>  <CAS> (843)
913822-46-5

>  <URL> (843)
http://www.selleckchem.com/products/sc75741.html

$$$$
VER-50589.cdx
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HSP (e.g. HSP90)

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Free Base

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747413-08-7

>  <URL> (844)
http://www.selleckchem.com/products/ver-50589.html

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AZD9668.cdx
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2823

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C24H20F3N5O4S

>  <MolWeight> (845)
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Alvelestat (AZD9668£©

>  <Synonyms> (845)
N/A

>  <Target> (845)
Serine Protease

>  <Form> (845)
Free Base

>  <CAS> (845)
848141-11-7

>  <URL> (845)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
AZD1208.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (846)
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C21H21N3O2S

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AZD1208

>  <Synonyms> (846)
N/A

>  <Target> (846)
Pim

>  <Form> (846)
Free Base

>  <CAS> (846)
1204144-28-4

>  <URL> (846)
http://www.selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/08142017482D

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>  <Mol_ID> (847)
2830

>  <Formula> (847)
C26H25Cl2N3O3

>  <MolWeight> (847)
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>  <Cat> (847)
S7041

>  <Name> (847)
CX-6258 HCl

>  <Synonyms> (847)
N/A

>  <Target> (847)
Pim

>  <Form> (847)
Hydrochloride

>  <CAS> (847)
1353859-00-3

>  <URL> (847)
http://www.selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
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M  END
>  <Mol_ID> (848)
2835

>  <Formula> (848)
C26H30N6O3

>  <MolWeight> (848)
474.5548

>  <Cat> (848)
S7525

>  <Name> (848)
XMD8-92

>  <Synonyms> (848)
N/A

>  <Target> (848)
ERK

>  <Form> (848)
Free Base

>  <CAS> (848)
1234480-50-2

>  <URL> (848)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/08142017482D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (849)
2837

>  <Formula> (849)
C22H18N4O2S3

>  <MolWeight> (849)
466.59892

>  <Cat> (849)
S7085

>  <Name> (849)
IWP-2

>  <Synonyms> (849)
N/A

>  <Target> (849)
Wnt/beta-catenin

>  <Form> (849)
Free Base

>  <CAS> (849)
686770-61-6

>  <URL> (849)
http://www.selleckchem.com/products/iwp-2.html

$$$$
PI-1840.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (850)
2840

>  <Formula> (850)
C22H26N4O3

>  <MolWeight> (850)
394.46684

>  <Cat> (850)
S7462

>  <Name> (850)
PI-1840

>  <Synonyms> (850)
N/A

>  <Target> (850)
Proteasome

>  <Form> (850)
Free Base

>  <CAS> (850)
1401223-22-0

>  <URL> (850)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/08142017482D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (851)
2842

>  <Formula> (851)
C8H11ClFNO2S

>  <MolWeight> (851)
239.6948432

>  <Cat> (851)
S7378

>  <Name> (851)
AEBSF HCl

>  <Synonyms> (851)
N/A

>  <Target> (851)
Serine Protease

>  <Form> (851)
Hydrochloride

>  <CAS> (851)
30827-99-7

>  <URL> (851)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
TAPI-1.cdx
csChFnd80/08142017482D

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2844

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C26H37N5O5

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TAPI-1

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N/A

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Others

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Free Base

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171235-71-5

>  <URL> (852)
http://www.selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/08142017482D

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>  <Mol_ID> (853)
2846

>  <Formula> (853)
C19H18ClN5OS

>  <MolWeight> (853)
399.89712

>  <Cat> (853)
S7304

>  <Name> (853)
CPI-203

>  <Synonyms> (853)
N/A

>  <Target> (853)
Epigenetic Reader Domain

>  <Form> (853)
Free Base

>  <CAS> (853)
1446144-04-2

>  <URL> (853)
http://www.selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/08142017482D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (854)
2847

>  <Formula> (854)
C13H10Cl2N2O4S

>  <MolWeight> (854)
361.2005

>  <Cat> (854)
S7484

>  <Name> (854)
FH535

>  <Synonyms> (854)
N/A

>  <Target> (854)
Wnt/beta-catenin

>  <Form> (854)
Free Base

>  <CAS> (854)
108409-83-2

>  <URL> (854)
http://www.selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/08142017482D

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A   32
1/2H2SO4
M  END
>  <Mol_ID> (855)
2848

>  <Formula> (855)
C20H38N6O4R

>  <MolWeight> (855)
426.55352

>  <Cat> (855)
S7380

>  <Name> (855)
Leupeptin Hemisulfate

>  <Synonyms> (855)
N/A

>  <Target> (855)
Serine Protease

>  <Form> (855)
Free Base

>  <CAS> (855)
103476-89-7

>  <URL> (855)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/08142017482D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (856)
2850

>  <Formula> (856)
C25H21F3N4O3S

>  <MolWeight> (856)
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>  <Cat> (856)
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>  <Name> (856)
TMP269

>  <Synonyms> (856)
N/A

>  <Target> (856)
HDAC

>  <Form> (856)
Free Base

>  <CAS> (856)
1314890-29-3

>  <URL> (856)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/08142017482D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (857)
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C18H18N4O3S2

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Pritelivir (BAY 57-1293)

>  <Synonyms> (857)
N/A

>  <Target> (857)
DNA/RNA Synthesis

>  <Form> (857)
Free Base

>  <CAS> (857)
348086-71-5

>  <URL> (857)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
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>  <Mol_ID> (858)
2853

>  <Formula> (858)
C18H13N7

>  <MolWeight> (858)
327.34272

>  <Cat> (858)
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FR 180204

>  <Synonyms> (858)
N/A

>  <Target> (858)
ERK

>  <Form> (858)
Free Base

>  <CAS> (858)
865362-74-9

>  <URL> (858)
http://www.selleckchem.com/products/fr180204.html

$$$$
MG149.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (859)
2854

>  <Formula> (859)
C22H28O3

>  <MolWeight> (859)
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>  <Cat> (859)
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>  <Name> (859)
MG149

>  <Synonyms> (859)
N/A

>  <Target> (859)
Histone Acetyltransferase

>  <Form> (859)
Free Base

>  <CAS> (859)
1243583-85-8

>  <URL> (859)
http://www.selleckchem.com/products/mg149.html

$$$$
HO-3867.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (860)
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>  <Formula> (860)
C28H30F2N2O2

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>  <Cat> (860)
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>  <Name> (860)
HO-3867

>  <Synonyms> (860)
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>  <Target> (860)
STAT

>  <Form> (860)
Free Base

>  <CAS> (860)
1172133-28-6

>  <URL> (860)
http://www.selleckchem.com/products/ho-3867.html

$$$$
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N/A

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HIV Protease

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Free Base

>  <CAS> (861)
26305-03-3

>  <URL> (861)
http://www.selleckchem.com/products/pepstatin-a.html

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HIF

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Free Base

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1227158-85-1

>  <URL> (862)
http://www.selleckchem.com/products/bay-87-2243.html

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N/A

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MMP

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Free Base

>  <CAS> (863)
292605-14-2

>  <URL> (863)
http://www.selleckchem.com/products/sb-3ct.html

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1456632-40-8

>  <URL> (864)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/08142017482D

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2866

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C52H79N5O12

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>  <Name> (865)
Zotarolimus (ABT-578)

>  <Synonyms> (865)
N/A

>  <Target> (865)
mTOR

>  <Form> (865)
Free Base

>  <CAS> (865)
221877-54-9

>  <URL> (865)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/08142017482D

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>  <Mol_ID> (866)
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C11H8FNO2S

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N/A

>  <Target> (866)
Cysteine Protease

>  <Form> (866)
Free Base

>  <CAS> (866)
179461-52-0

>  <URL> (866)
http://www.selleckchem.com/products/pd-151746.html

$$$$
Go6976.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (867)
2868

>  <Formula> (867)
C24H18N4O

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378.42592

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Go6976

>  <Synonyms> (867)
N/A

>  <Target> (867)
PKC

>  <Form> (867)
Free Base

>  <CAS> (867)
136194-77-9

>  <URL> (867)
http://www.selleckchem.com/products/go6976.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/08142017482D

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    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 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
  4 15  2  0  0  0  0
  3 16  2  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
 18 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
M  END
>  <Mol_ID> (868)
2872

>  <Formula> (868)
C19H17NO3

>  <MolWeight> (868)
307.34318

>  <Cat> (868)
S7310

>  <Name> (868)
SF1670 (PTEN inhibitor)

>  <Synonyms> (868)
N/A

>  <Target> (868)
PTEN

>  <Form> (868)
Free Base

>  <CAS> (868)
345630-40-2

>  <URL> (868)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/08142017482D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    5.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.5763    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  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 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  8  1  0  0  0  0
 14 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 14  1  0  0  0  0
  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (869)
2873

>  <Formula> (869)
C22H20FN3O2

>  <MolWeight> (869)
377.4115032

>  <Cat> (869)
S7566

>  <Name> (869)
IM-12

>  <Synonyms> (869)
N/A

>  <Target> (869)
GSK-3

>  <Form> (869)
Free Base

>  <CAS> (869)
1129669-05-1

>  <URL> (869)
http://www.selleckchem.com/products/im-12.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/08142017482D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 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
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 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
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (870)
2877

>  <Formula> (870)
C20H18FN5O2

>  <MolWeight> (870)
379.3876232

>  <Cat> (870)
S7097

>  <Name> (870)
HSP990 (NVP-HSP990)

>  <Synonyms> (870)
N/A

>  <Target> (870)
HSP (e.g. HSP90)

>  <Form> (870)
Free Base

>  <CAS> (870)
934343-74-5

>  <URL> (870)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/08142017482D

 31 35  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4900    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    6.5785    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.8526    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4320    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5907    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2775    7.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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  2  0  0  0  0
  1 12  1  0  0  0  0
  2 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 15  1  0  0  0  0
 18 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
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 25 21  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
>  <Mol_ID> (871)
2880

>  <Formula> (871)
C23H27FN4O3

>  <MolWeight> (871)
426.4838832

>  <Cat> (871)
S1724

>  <Name> (871)
Paliperidone

>  <Synonyms> (871)
N/A

>  <Target> (871)
Dopamine Receptor

>  <Form> (871)
Free Base

>  <CAS> (871)
144598-75-4

>  <URL> (871)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/08142017482D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 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
   15.7617    4.2000    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (872)
2882

>  <Formula> (872)
C15H22N2O3

>  <MolWeight> (872)
278.34678

>  <Cat> (872)
S7595

>  <Name> (872)
Santacruzamate A (CAY10683)

>  <Synonyms> (872)
N/A

>  <Target> (872)
HDAC

>  <Form> (872)
Free Base

>  <CAS> (872)
1477949-42-0

>  <URL> (872)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
filgotinib.cdx
csChFnd80/08142017482D

 30 34  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 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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (873)
2891

>  <Formula> (873)
C21H23N5O3S

>  <MolWeight> (873)
425.50402

>  <Cat> (873)
S7605

>  <Name> (873)
Filgotinib£¨GLPG0643)

>  <Synonyms> (873)
N/A

>  <Target> (873)
JAK

>  <Form> (873)
Free Base

>  <CAS> (873)
1206161-97-8

>  <URL> (873)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (874)
2892

>  <Formula> (874)
C31H42FN3O12

>  <MolWeight> (874)
667.6764832

>  <Cat> (874)
S7312

>  <Name> (874)
Z-DEVD-FMK

>  <Synonyms> (874)
Caspase-3 Inhibitor

>  <Target> (874)
Caspase

>  <Form> (874)
Free Base

>  <CAS> (874)
210344-95-9

>  <URL> (874)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
PFI-3.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (875)
2893

>  <Formula> (875)
C19H19N3O2

>  <MolWeight> (875)
321.37306

>  <Cat> (875)
S7315

>  <Name> (875)
PFI-3

>  <Synonyms> (875)
N/A

>  <Target> (875)
Epigenetic Reader Domain

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/pfi-3.html

$$$$
PF-04449913.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (876)
2895

>  <Formula> (876)
C21H22N6O

>  <MolWeight> (876)
374.43898

>  <Cat> (876)
S7160

>  <Name> (876)
Glasdegib (PF-04449913)

>  <Synonyms> (876)
N/A

>  <Target> (876)
Hedgehog/Smoothened

>  <Form> (876)
Free Base

>  <CAS> (876)
1095173-27-5

>  <URL> (876)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/08142017482D

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    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  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   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
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   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  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  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 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 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 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (877)
2896

>  <Formula> (877)
C26H33FN4O3S

>  <MolWeight> (877)
500.6286232

>  <Cat> (877)
S7009

>  <Name> (877)
LCL161

>  <Synonyms> (877)
N/A

>  <Target> (877)
IAP

>  <Form> (877)
Free Base

>  <CAS> (877)
1005342-46-0

>  <URL> (877)
http://www.selleckchem.com/products/lcl161.html

$$$$
Tasquinimod .cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (878)
2898

>  <Formula> (878)
C20H17F3N2O4

>  <MolWeight> (878)
406.3551896

>  <Cat> (878)
S7617

>  <Name> (878)
Tasquinimod

>  <Synonyms> (878)
ABR-215050

>  <Target> (878)
HDAC

>  <Form> (878)
Free Base

>  <CAS> (878)
254964-60-8

>  <URL> (878)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
AGK 2.cdx
csChFnd80/08142017482D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    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
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 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
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (879)
2899

>  <Formula> (879)
C23H13Cl2N3O2

>  <MolWeight> (879)
434.27422

>  <Cat> (879)
S7577

>  <Name> (879)
AGK2

>  <Synonyms> (879)
N/A

>  <Target> (879)
Sirtuin

>  <Form> (879)
Free Base

>  <CAS> (879)
304896-28-4

>  <URL> (879)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/08142017482D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (880)
2900

>  <Formula> (880)
C22H36O3

>  <MolWeight> (880)
348.51944

>  <Cat> (880)
S7582

>  <Name> (880)
Anacardic Acid

>  <Synonyms> (880)
6-pentadecylsalicylic Acid

>  <Target> (880)
Histone Acetyltransferase

>  <Form> (880)
Free Base

>  <CAS> (880)
16611-84-0

>  <URL> (880)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
WS6 .cdx
csChFnd80/08142017482D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 20 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (881)
2903

>  <Formula> (881)
C29H31F3N6O3

>  <MolWeight> (881)
568.5900496

>  <Cat> (881)
S7442

>  <Name> (881)
WS6

>  <Synonyms> (881)
N/A

>  <Target> (881)
I¦ÊB/IKK

>  <Form> (881)
Free Base

>  <CAS> (881)
1421227-53-3

>  <URL> (881)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/08142017482D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (882)
2904

>  <Formula> (882)
C20H37N3O4

>  <MolWeight> (882)
383.52548

>  <Cat> (882)
S7386

>  <Name> (882)
MG-101 (ALLN)

>  <Synonyms> (882)
Calpain inhibitor-1

>  <Target> (882)
Cysteine Protease

>  <Form> (882)
Oxalate

>  <CAS> (882)
110044-82-1

>  <URL> (882)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/08142017482D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (883)
2905

>  <Formula> (883)
C13H10O2

>  <MolWeight> (883)
198.2173

>  <Cat> (883)
S7593

>  <Name> (883)
Splitomicin

>  <Synonyms> (883)
N/A

>  <Target> (883)
Sirtuin

>  <Form> (883)
Free Base

>  <CAS> (883)
1384339

>  <URL> (883)
http://www.selleckchem.com/products/splitomicin.html

$$$$
PFI-2.cdx
csChFnd80/08142017482D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 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
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (884)
2909

>  <Formula> (884)
C23H25F4N3O3S

>  <MolWeight> (884)
499.5215128

>  <Cat> (884)
S7294

>  <Name> (884)
PFI-2 HCl

>  <Synonyms> (884)
N/A

>  <Target> (884)
Histone Methyltransferase

>  <Form> (884)
Hydrochloride

>  <CAS> (884)
1627676-59-8

>  <URL> (884)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/08142017482D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8876   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   11.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8876    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (885)
2910

>  <Formula> (885)
C18H25N5S2

>  <MolWeight> (885)
375.5546

>  <Cat> (885)
S7619

>  <Name> (885)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (885)
N/A

>  <Target> (885)
Histone Methyltransferase

>  <Form> (885)
Free Base

>  <CAS> (885)
1271738-59-0

>  <URL> (885)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6887    5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3661    7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0110    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    1.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3987    1.2335    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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 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (886)
2912

>  <Formula> (886)
C15H15BrN4S

>  <MolWeight> (886)
363.2754

>  <Cat> (886)
S7641

>  <Name> (886)
Remodelin

>  <Synonyms> (886)
N/A

>  <Target> (886)
Histone Acetyltransferase

>  <Form> (886)
hydrochloride salt

>  <CAS> (886)
1622921-15-6

>  <URL> (886)
http://www.selleckchem.com/products/remodelin.html

$$$$
EW-7197.cdx
csChFnd80/08142017482D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.6136    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6273    8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
  9 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
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 22 23  2  0  0  0  0
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 25  8  1  0  0  0  0
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 13 28  2  0  0  0  0
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 30 14  1  0  0  0  0
M  END
>  <Mol_ID> (887)
2915

>  <Formula> (887)
C22H18FN7

>  <MolWeight> (887)
399.4236232

>  <Cat> (887)
S7530

>  <Name> (887)
EW-7197

>  <Synonyms> (887)
N/A

>  <Target> (887)
TGF-beta/Smad

>  <Form> (887)
Free Base

>  <CAS> (887)
1352608-82-2

>  <URL> (887)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (888)
2916

>  <Formula> (888)
C20H15NO3

>  <MolWeight> (888)
317.338

>  <Cat> (888)
S7658

>  <Name> (888)
Kartogenin

>  <Synonyms> (888)
N/A

>  <Target> (888)
TGF-beta/Smad

>  <Form> (888)
Free Base

>  <CAS> (888)
4727-31-5

>  <URL> (888)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/08142017482D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    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> (889)
2918

>  <Formula> (889)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (889)
269.11348

>  <Cat> (889)
S1826

>  <Name> (889)
Nedaplatin

>  <Synonyms> (889)
N/A

>  <Target> (889)
DNA/RNA Synthesis

>  <Form> (889)
Free Base

>  <CAS> (889)
95734-82-0

>  <URL> (889)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/08142017482D

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 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (890)
2920

>  <Formula> (890)
C17H22N8O

>  <MolWeight> (890)
354.40958

>  <Cat> (890)
S7016

>  <Name> (890)
VS-5584 (SB2343)

>  <Synonyms> (890)
N/A

>  <Target> (890)
PI3K

>  <Form> (890)
Free Base

>  <CAS> (890)
1246560-33-7

>  <URL> (890)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/08142017482D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  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
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  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
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (891)
2921

>  <Formula> (891)
C25H24N4O2

>  <MolWeight> (891)
412.48366

>  <Cat> (891)
S7208

>  <Name> (891)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (891)
GO 6850

>  <Target> (891)
PKC

>  <Form> (891)
Free Base

>  <CAS> (891)
133052-90-1

>  <URL> (891)
http://www.selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/08142017482D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  9 14  1  0  0  0  0
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 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
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M  END
>  <Mol_ID> (892)
2923

>  <Formula> (892)
C17H18ClN3O2

>  <MolWeight> (892)
331.79672

>  <Cat> (892)
S7300

>  <Name> (892)
PJ34 hcl

>  <Synonyms> (892)
N/A

>  <Target> (892)
PARP

>  <Form> (892)
Hydrochloride

>  <CAS> (892)
344458-15-7

>  <URL> (892)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/08142017482D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    4.9718    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5694    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    4.1617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    2.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    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
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  1  9  1  0  0  0  0
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  9 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (893)
2924

>  <Formula> (893)
C13H15NO2S

>  <MolWeight> (893)
249.3287

>  <Cat> (893)
S7352

>  <Name> (893)
Bay 11-7085

>  <Synonyms> (893)
Bay 11-7083

>  <Target> (893)
I¦ÊB/IKK

>  <Form> (893)
Free Base

>  <CAS> (893)
196309-76-9

>  <URL> (893)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/08142017482D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  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  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (894)
2927

>  <Formula> (894)
C17H27ClN8O5

>  <MolWeight> (894)
458.89988

>  <Cat> (894)
S7419

>  <Name> (894)
Blasticidin S HCl

>  <Synonyms> (894)
Blasticidine S HCl

>  <Target> (894)
DNA/RNA Synthesis

>  <Form> (894)
hydrochloride salt

>  <CAS> (894)
589205

>  <URL> (894)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
WS3.cdx
csChFnd80/08142017482D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (895)
2928

>  <Formula> (895)
C28H30F3N7O3

>  <MolWeight> (895)
569.5781096

>  <Cat> (895)
S7441

>  <Name> (895)
WS3

>  <Synonyms> (895)
N/A

>  <Target> (895)
I¦ÊB/IKK

>  <Form> (895)
Free Base

>  <CAS> (895)
1421227-52-2

>  <URL> (895)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (896)
2929

>  <Formula> (896)
C20H28ClN7O3S

>  <MolWeight> (896)
481.99942

>  <Cat> (896)
S7634

>  <Name> (896)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (896)
N/A

>  <Target> (896)
JAK

>  <Form> (896)
Hydrochloride

>  <CAS> (896)
1369761-01-2

>  <URL> (896)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (897)
2931

>  <Formula> (897)
C26H44O4

>  <MolWeight> (897)
420.62516

>  <Cat> (897)
S7660

>  <Name> (897)
Obeticholic Acid

>  <Synonyms> (897)
INT-747, 6-ECDCA

>  <Target> (897)
FXR

>  <Form> (897)
Free Base

>  <CAS> (897)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/08142017482D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (898)
2933

>  <Formula> (898)
C18H28ClN3O5S

>  <MolWeight> (898)
433.95002

>  <Cat> (898)
S4430

>  <Name> (898)
Hydroxychloroquine Sulfate

>  <Synonyms> (898)
N/A

>  <Target> (898)
Autophagy

>  <Form> (898)
Sulfate

>  <CAS> (898)
747-36-4

>  <URL> (898)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/08142017482D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (899)
2935

>  <Formula> (899)
C18H25N5S2

>  <MolWeight> (899)
375.5546

>  <Cat> (899)
S7618

>  <Name> (899)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (899)
N/A

>  <Target> (899)
Histone Methyltransferase

>  <Form> (899)
Free Base

>  <CAS> (899)
1271738-62-5

>  <URL> (899)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/08142017482D

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>  <Mol_ID> (900)
2939

>  <Formula> (900)
C49H54F2N8O6

>  <MolWeight> (900)
888.9998664

>  <Cat> (900)
S7579

>  <Name> (900)
Ledipasvir (GS5885)

>  <Synonyms> (900)
N/A

>  <Target> (900)
HCV Protease

>  <Form> (900)
Free Base

>  <CAS> (900)
1256388-51-8

>  <URL> (900)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
SP2509.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (901)
2942

>  <Formula> (901)
C19H20ClN3O5S

>  <MolWeight> (901)
437.8972

>  <Cat> (901)
S7680

>  <Name> (901)
SP2509

>  <Synonyms> (901)
N/A

>  <Target> (901)
Histone Demethylase

>  <Form> (901)
Free Base

>  <CAS> (901)
1423715-09-6

>  <URL> (901)
http://www.selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/08142017482D

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>  <Formula> (902)
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>  <Cat> (902)
S7620

>  <Name> (902)
GSK1324726A (I-BET726)

>  <Synonyms> (902)
N/A

>  <Target> (902)
Epigenetic Reader Domain

>  <Form> (902)
Free Base

>  <CAS> (902)
1300031-52-0

>  <URL> (902)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
EI1.cdx
csChFnd80/08142017482D

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C23H26N4O2

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S7611

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EI1

>  <Synonyms> (903)
N/A

>  <Target> (903)
Histone Methyltransferase

>  <Form> (903)
Free Base

>  <CAS> (903)
1418308-27-6

>  <URL> (903)
http://www.selleckchem.com/products/ei1.html

$$$$
BRD4770.cdx
csChFnd80/08142017482D

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2948

>  <Formula> (904)
C25H23N3O3

>  <MolWeight> (904)
413.46842

>  <Cat> (904)
S7591

>  <Name> (904)
BRD4770

>  <Synonyms> (904)
N/A

>  <Target> (904)
Histone Methyltransferase

>  <Form> (904)
Free Base

>  <CAS> (904)
1374601-40-7

>  <URL> (904)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (905)
2949

>  <Formula> (905)
C13H20Cl4N2O3

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394.1215

>  <Cat> (905)
S7612

>  <Name> (905)
PX-478 2HCl

>  <Synonyms> (905)
N/A

>  <Target> (905)
HIF

>  <Form> (905)
Dihydrochlorid

>  <CAS> (905)
685898-44-6

>  <URL> (905)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (906)
2950

>  <Formula> (906)
C22H22O8

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414.40528

>  <Cat> (906)
S7668

>  <Name> (906)
Picropodophyllin (PPP)

>  <Synonyms> (906)
AXL1717

>  <Target> (906)
IGF-1R

>  <Form> (906)
Free Base

>  <CAS> (906)
477-47-4

>  <URL> (906)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Reversine.cdx
csChFnd80/08142017482D

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 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
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M  END
>  <Mol_ID> (907)
2952

>  <Formula> (907)
C21H27N7O

>  <MolWeight> (907)
393.48538

>  <Cat> (907)
S7588

>  <Name> (907)
Reversine

>  <Synonyms> (907)
N/A

>  <Target> (907)
Adenosine Receptor

>  <Form> (907)
Free Base

>  <CAS> (907)
656820-32-5

>  <URL> (907)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (908)
2953

>  <Formula> (908)
C22H30N4O6

>  <MolWeight> (908)
446.4968

>  <Cat> (908)
S7596

>  <Name> (908)
CAY10603

>  <Synonyms> (908)
N/A

>  <Target> (908)
HDAC

>  <Form> (908)
Free Base

>  <CAS> (908)
1045792-66-2

>  <URL> (908)
http://www.selleckchem.com/products/cay10603.html

$$$$
Piperlongumine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (909)
2955

>  <Formula> (909)
C17H19NO5

>  <MolWeight> (909)
317.33646

>  <Cat> (909)
S7551

>  <Name> (909)
Piperlongumine

>  <Synonyms> (909)
PPLGM

>  <Target> (909)
ROS,CRM

>  <Form> (909)
Free Base

>  <CAS> (909)
20069-09-4

>  <URL> (909)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (910)
2956

>  <Formula> (910)
C17H16ClN3O

>  <MolWeight> (910)
313.78144

>  <Cat> (910)
S7563

>  <Name> (910)
AT13148

>  <Synonyms> (910)
N/A

>  <Target> (910)
Akt

>  <Form> (910)
Free Base

>  <CAS> (910)
1056901-62-2

>  <URL> (910)
http://www.selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (911)
2957

>  <Formula> (911)
C15H22N2O4

>  <MolWeight> (911)
294.34618

>  <Cat> (911)
S7569

>  <Name> (911)
LMK-235

>  <Synonyms> (911)
N/A

>  <Target> (911)
HDAC

>  <Form> (911)
Free Base

>  <CAS> (911)
1418033-25-6

>  <URL> (911)
http://www.selleckchem.com/products/lmk-235.html

$$$$
BMH-21.cdx
csChFnd80/08142017482D

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NADPH oxidase

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Free Base

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1218942-37-0

>  <URL> (921)
http://www.selleckchem.com/products/gkt137831.html

$$$$
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Bikinin

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GSK-3

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Free Base

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188011-69-0

>  <URL> (922)
http://www.selleckchem.com/products/bikinin.html

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SD208.cdx
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2981

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C17H10ClFN6

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S7624

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SD-208

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N/A

>  <Target> (923)
TGF-beta/Smad

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Free Base

>  <CAS> (923)
627536-09-8

>  <URL> (923)
http://www.selleckchem.com/products/sd-208.html

$$$$
XEN445.cdx
csChFnd80/08142017482D

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A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
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2983

>  <Formula> (924)
C18H17F3N2O3R

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>  <Cat> (924)
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>  <Name> (924)
XEN445

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N/A

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Lipase

>  <Form> (924)
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1515856-92-4

>  <URL> (924)
http://www.selleckchem.com/products/xen445.html

$$$$
LY2584702 tosylate.cdx
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C28H27F4N7O3S

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S7704

>  <Name> (925)
LY2584702 tosylate

>  <Synonyms> (925)
N/A

>  <Target> (925)
S6 Kinase

>  <Form> (925)
Free Base

>  <CAS> (925)
1082949-68-5

>  <URL> (925)
http://www.selleckchem.com/products/ly2584702-tosylate.html

$$$$
Calpeptin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (926)
2992

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C20H30N2O4

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362.4632

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S7396

>  <Name> (926)
Calpeptin

>  <Synonyms> (926)
N/A

>  <Target> (926)
Cysteine Protease

>  <Form> (926)
Free Base

>  <CAS> (926)
117591-20-5

>  <URL> (926)
http://www.selleckchem.com/products/calpeptin.html

$$$$
LY2090314.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (927)
2993

>  <Formula> (927)
C28H25FN6O3

>  <MolWeight> (927)
512.5349032

>  <Cat> (927)
S7063

>  <Name> (927)
LY2090314

>  <Synonyms> (927)
603288-22-8

>  <Target> (927)
GSK-3

>  <Form> (927)
Free Base

>  <CAS> (927)
603288-22-8

>  <URL> (927)
http://www.selleckchem.com/products/ly2090314.html

$$$$
UNC0379.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (928)
2995

>  <Formula> (928)
C23H35N5O2

>  <MolWeight> (928)
413.5563

>  <Cat> (928)
S7570

>  <Name> (928)
UNC0379

>  <Synonyms> (928)
N/A

>  <Target> (928)
Histone Methyltransferase

>  <Form> (928)
Free Base

>  <CAS> (928)
1620401-82-2

>  <URL> (928)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (929)
2997

>  <Formula> (929)
C14H22Cl2N2

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289.24388

>  <Cat> (929)
S7574

>  <Name> (929)
GSK-LSD1 2HCl

>  <Synonyms> (929)
N/A

>  <Target> (929)
Histone Demethylase

>  <Form> (929)
Dihydrochloride

>  <CAS> (929)
1431368-48-7

>  <URL> (929)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/08142017482D

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>  <Synonyms> (930)
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>  <Target> (930)
Histone Methyltransferase

>  <Form> (930)
Free Base

>  <CAS> (930)
1346574-57-9

>  <URL> (930)
http://www.selleckchem.com/products/gsk126.html

$$$$
EPZ015666.cdx
csChFnd80/08142017482D

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>  <Target> (931)
Histone Methyltransferase

>  <Form> (931)
Free Base

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1616391-65-1

>  <URL> (931)
http://www.selleckchem.com/products/epz015666.html

$$$$
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csChFnd80/08142017482D

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(S)-crizotinib

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>  <Target> (932)
MTH1

>  <Form> (932)
Free Base

>  <CAS> (932)
1374356-45-2

>  <URL> (932)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
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 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  3  0  0  0  0
M  END
>  <Mol_ID> (949)
3047

>  <Formula> (949)
C25H23Cl2N7O4

>  <MolWeight> (949)
556.40062

>  <Cat> (949)
S7751

>  <Name> (949)
VER155008

>  <Synonyms> (949)
C07

>  <Target> (949)
HSP (e.g. HSP90)

>  <Form> (949)
Free Base

>  <CAS> (949)
1134156-31-2

>  <URL> (949)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/08142017482D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   18.0437    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4539    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8231    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    1.5845    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  1  0  0  0  0
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 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
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 30 31  1  0  0  0  0
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 30 33  1  0  0  0  0
 26 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 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 23 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (950)
3048

>  <Formula> (950)
C31H33FN6O3

>  <MolWeight> (950)
556.6305232

>  <Cat> (950)
S7799

>  <Name> (950)
Pexmetinib (ARRY-614)

>  <Synonyms> (950)
N/A

>  <Target> (950)
p38 MAPK

>  <Form> (950)
Free Base

>  <CAS> (950)
945614-12-0

>  <URL> (950)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/08142017482D

 51 54  0  0  0  0  0  0  0  0999 V2000
    8.3894    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    2.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    7.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4861    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5793    4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 30  1  0  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <Mol_ID> (951)
3049

>  <Formula> (951)
C33H33F3N8O7

>  <MolWeight> (951)
710.6597296

>  <Cat> (951)
S7444

>  <Name> (951)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (951)
N/A

>  <Target> (951)
DNA/RNA Synthesis

>  <Form> (951)
trifluoroacetat

>  <CAS> (951)
1085412-37-8

>  <URL> (951)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
GSK J1.cdx
csChFnd80/08142017482D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0  0  0  0
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 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (952)
3051

>  <Formula> (952)
C22H23N5O2

>  <MolWeight> (952)
389.45032

>  <Cat> (952)
S7581

>  <Name> (952)
GSK J1

>  <Synonyms> (952)
N/A

>  <Target> (952)
Histone Demethylase

>  <Form> (952)
Free Base

>  <CAS> (952)
1373422-53-7

>  <URL> (952)
http://www.selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/08142017482D

 16 17  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (953)
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>  <Formula> (953)
C11H10N4O

>  <MolWeight> (953)
214.2233

>  <Cat> (953)
S7689

>  <Name> (953)
BG45

>  <Synonyms> (953)
N/A

>  <Target> (953)
HDAC

>  <Form> (953)
Free Base

>  <CAS> (953)
926259-99-6

>  <URL> (953)
http://www.selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (954)
3053

>  <Formula> (954)
C26H28N8O

>  <MolWeight> (954)
468.55352

>  <Cat> (954)
S7318

>  <Name> (954)
HTH-01-015

>  <Synonyms> (954)
N/A

>  <Target> (954)
AMPK

>  <Form> (954)
Free Base

>  <CAS> (954)
1613724-42-7

>  <URL> (954)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (955)
3056

>  <Formula> (955)
C21H22Cl2N4O2

>  <MolWeight> (955)
433.33098

>  <Cat> (955)
S7854

>  <Name> (955)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (955)
N/A

>  <Target> (955)
ERK

>  <Form> (955)
Free Base

>  <CAS> (955)
869886-67-9

>  <URL> (955)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (956)
3058

>  <Formula> (956)
C24H24N6O2S3

>  <MolWeight> (956)
524.68136

>  <Cat> (956)
S7753

>  <Name> (956)
BPTES

>  <Synonyms> (956)
N/A

>  <Target> (956)
Glutaminase

>  <Form> (956)
Free Base

>  <CAS> (956)
314045-39-1

>  <URL> (956)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/08142017482D

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   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 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
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 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> (957)
3059

>  <Formula> (957)
C24H25N5O

>  <MolWeight> (957)
399.4882

>  <Cat> (957)
S7840

>  <Name> (957)
Dorsomorphin (Compound C)

>  <Synonyms> (957)
Compound C, BML-275

>  <Target> (957)
AMPK

>  <Form> (957)
Free Base

>  <CAS> (957)
866405-64-3

>  <URL> (957)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/08142017482D

 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
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    2.4249    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (958)
3060

>  <Formula> (958)
C21H22O4

>  <MolWeight> (958)
338.39698

>  <Cat> (958)
S7828

>  <Name> (958)
Licochalcone A

>  <Synonyms> (958)
N/A

>  <Target> (958)
Estrogen/progestogen Receptor

>  <Form> (958)
Free Base

>  <CAS> (958)
58749-22-7

>  <URL> (958)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/08142017482D

 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
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    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
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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
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  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
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  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
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M  END
>  <Mol_ID> (959)
3061

>  <Formula> (959)
C21H30O6

>  <MolWeight> (959)
378.4593

>  <Cat> (959)
S7445

>  <Name> (959)
E3330

>  <Synonyms> (959)
N/A

>  <Target> (959)
DNA/RNA Synthesis

>  <Form> (959)
Free Base

>  <CAS> (959)
136164-66-4

>  <URL> (959)
http://www.selleckchem.com/products/e3330.html

$$$$
KC7F2.cdx
csChFnd80/08142017482D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (960)
3064

>  <Formula> (960)
C16H16Cl4N2O4S4

>  <MolWeight> (960)
570.38124

>  <Cat> (960)
S7946

>  <Name> (960)
KC7F2

>  <Synonyms> (960)
N/A

>  <Target> (960)
HIF

>  <Form> (960)
Free Base

>  <CAS> (960)
927822-86-4

>  <URL> (960)
http://www.selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/08142017482D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (961)
3065

>  <Formula> (961)
C5H4FN3O2

>  <MolWeight> (961)
157.1025632

>  <Cat> (961)
S7975

>  <Name> (961)
Favipiravir (T-705)

>  <Synonyms> (961)
N/A

>  <Target> (961)
DNA/RNA Synthesis

>  <Form> (961)
Free Base

>  <CAS> (961)
259793-96-9

>  <URL> (961)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/08142017482D

 33 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (966)
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S7650

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Peficitinib (ASP015K, JNJ-54781532)

>  <Synonyms> (966)
N/A

>  <Target> (966)
JAK

>  <Form> (966)
Free Base

>  <CAS> (966)
944118-01-8

>  <URL> (966)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Spautin-1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (967)
3077

>  <Formula> (967)
C15H11F2N3

>  <MolWeight> (967)
271.2647464

>  <Cat> (967)
S7888

>  <Name> (967)
Spautin-1

>  <Synonyms> (967)
N/A

>  <Target> (967)
Autophagy

>  <Form> (967)
Free Base

>  <CAS> (967)
1262888-28-7

>  <URL> (967)
http://www.selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (968)
3078

>  <Formula> (968)
C26H20ClN3O5

>  <MolWeight> (968)
489.9071

>  <Cat> (968)
S7898

>  <Name> (968)
GSK621

>  <Synonyms> (968)
N/A

>  <Target> (968)
AMPK

>  <Form> (968)
Free Base

>  <CAS> (968)
1346607-05-3

>  <URL> (968)
http://www.selleckchem.com/products/gsk621.html

$$$$
6-Thio-dG.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (969)
3081

>  <Formula> (969)
C10H13N5O3S

>  <MolWeight> (969)
283.30692

>  <Cat> (969)
S7757

>  <Name> (969)
6-Thio-dG

>  <Synonyms> (969)
N/A

>  <Target> (969)
DNA/RNA Synthesis

>  <Form> (969)
Free Base

>  <CAS> (969)
789-61-7

>  <URL> (969)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
ORY-1001.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (970)
3086

>  <Formula> (970)
C15H24Cl2N2

>  <MolWeight> (970)
303.27046

>  <Cat> (970)
S7795

>  <Name> (970)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (970)
N/A

>  <Target> (970)
Histone Demethylase

>  <Form> (970)
Dihydrochloride

>  <CAS> (970)
1431326-61-2

>  <URL> (970)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
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JAK

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944842-54-0

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http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
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ERK

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Free Base

>  <CAS> (972)
896720-20-0

>  <URL> (972)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/08142017482D

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PI3K

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Free Base

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934493-76-2

>  <URL> (973)
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$$$$
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csChFnd80/08142017482D

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N/A

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DNA/RNA Synthesis

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>  <CAS> (974)
18451

>  <URL> (974)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/08142017482D

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I¦ÊB/IKK

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431898-65-6

>  <URL> (975)
http://www.selleckchem.com/products/ps-1145.html

$$$$
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csChFnd80/08142017482D

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3105

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C27H34N4O5

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S7238

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NVP-TNKS656

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N/A

>  <Target> (976)
PARP

>  <Form> (976)
Free Base

>  <CAS> (976)
1419949-20-4

>  <URL> (976)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
LJI308.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (977)
3107

>  <Formula> (977)
C21H18F2N2O2

>  <MolWeight> (977)
368.3766264

>  <Cat> (977)
S7871

>  <Name> (977)
LJI308

>  <Synonyms> (977)
N/A

>  <Target> (977)
S6 Kinase

>  <Form> (977)
Free Base

>  <CAS> (977)
1627709-94-7

>  <URL> (977)
http://www.selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (978)
3108

>  <Formula> (978)
C12H9ClN2O4

>  <MolWeight> (978)
280.66386

>  <Cat> (978)
S7979

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FG-2216

>  <Synonyms> (978)
N/A

>  <Target> (978)
HIF

>  <Form> (978)
Free Base

>  <CAS> (978)
223387-75-5

>  <URL> (978)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (979)
3110

>  <Formula> (979)
C15H23ClFN3O4S

>  <MolWeight> (979)
395.8772232

>  <Cat> (979)
S7995

>  <Name> (979)
Ripasudil (K-115)

>  <Synonyms> (979)
N/A

>  <Target> (979)
ROCK

>  <Form> (979)
Hydrochloride dihydrate

>  <CAS> (979)
887375-67-9

>  <URL> (979)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (980)
3111

>  <Formula> (980)
C7H12N2S2

>  <MolWeight> (980)
188.31358

>  <Cat> (980)
S7947

>  <Name> (980)
PX-12

>  <Synonyms> (980)
N/A

>  <Target> (980)
Thioredoxin

>  <Form> (980)
Free Base

>  <CAS> (980)
141400-58-0

>  <URL> (980)
http://www.selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/08142017482D

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3114

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C16H18N4O2

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S7832

>  <Name> (981)
SGC707

>  <Synonyms> (981)
N/A

>  <Target> (981)
Histone Methyltransferase

>  <Form> (981)
Free Base

>  <CAS> (981)
1687736-54-4

>  <URL> (981)
http://www.selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/08142017482D

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>  <Formula> (982)
C12H15N3O4

>  <MolWeight> (982)
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S8106

>  <Name> (982)
NSC59984

>  <Synonyms> (982)
N/A

>  <Target> (982)
p53

>  <Form> (982)
Free Base

>  <CAS> (982)
803647-40-7

>  <URL> (982)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/08142017482D

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3118

>  <Formula> (983)
C21H28FN3O7

>  <MolWeight> (983)
453.4613232

>  <Cat> (983)
S8102

>  <Name> (983)
Z-VAD(OH)-FMK

>  <Synonyms> (983)
N/A

>  <Target> (983)
Caspase

>  <Form> (983)
Free Base

>  <CAS> (983)
161401-82-7

>  <URL> (983)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/08142017482D

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3120

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C13H14N8O2

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>  <Cat> (984)
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>  <Name> (984)
Molidustat(BAY 85-3934)

>  <Synonyms> (984)
N/A

>  <Target> (984)
HIF

>  <Form> (984)
Free Base

>  <CAS> (984)
1154028-82-6

>  <URL> (984)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/08142017482D

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3121

>  <Formula> (985)
C26H24N6O2

>  <MolWeight> (985)
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>  <Cat> (985)
S7936

>  <Name> (985)
KD025 (SLx-2119)

>  <Synonyms> (985)
N/A

>  <Target> (985)
ROCK

>  <Form> (985)
Free Base

>  <CAS> (985)
911417-87-3

>  <URL> (985)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
Mirin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (986)
3123

>  <Formula> (986)
C10H8N2O2S

>  <MolWeight> (986)
220.24772

>  <Cat> (986)
S8096

>  <Name> (986)
Mirin

>  <Synonyms> (986)
N/A

>  <Target> (986)
ATM/ATR

>  <Form> (986)
Free Base

>  <CAS> (986)
1198097-97-0

>  <URL> (986)
http://www.selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (987)
3124

>  <Formula> (987)
C23H30Cl2N2O2

>  <MolWeight> (987)
437.4025

>  <Cat> (987)
S7796

>  <Name> (987)
GSK2879552 2HCl

>  <Synonyms> (987)
N/A

>  <Target> (987)
Histone Demethylase

>  <Form> (987)
Dihydrochloride

>  <CAS> (987)
1401966-69-5

>  <URL> (987)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (988)
3126

>  <Formula> (988)
C26H25F2N3O6

>  <MolWeight> (988)
513.4900064

>  <Cat> (988)
S7311

>  <Name> (988)
Q-VD-Oph

>  <Synonyms> (988)
N/A

>  <Target> (988)
Caspase

>  <Form> (988)
Free Base

>  <CAS> (988)
1135695-98-5

>  <URL> (988)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (989)
3127

>  <Formula> (989)
C19H14O4

>  <MolWeight> (989)
306.31206

>  <Cat> (989)
S7951

>  <Name> (989)
STA-21

>  <Synonyms> (989)
N/A

>  <Target> (989)
STAT

>  <Form> (989)
Free Base

>  <CAS> (989)
111540-00-2

>  <URL> (989)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (990)
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>  <Formula> (990)
C19H27N3O6

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>  <Cat> (990)
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>  <Name> (990)
Daprodustat (GSK1278863)

>  <Synonyms> (990)
N/A

>  <Target> (990)
HIF

>  <Form> (990)
Free Base

>  <CAS> (990)
960539-70-2

>  <URL> (990)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (991)
3130

>  <Formula> (991)
C17H25N3O

>  <MolWeight> (991)
287.3999

>  <Cat> (991)
S8112

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MS023

>  <Synonyms> (991)
N/A

>  <Target> (991)
Histone Methyltransferase

>  <Form> (991)
Free Base

>  <CAS> (991)
1831110-54-3

>  <URL> (991)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (992)
3131

>  <Formula> (992)
C21H27N5O3

>  <MolWeight> (992)
397.47078

>  <Cat> (992)
S7886

>  <Name> (992)
CC-223

>  <Synonyms> (992)
N/A

>  <Target> (992)
mTOR

>  <Form> (992)
Free Base

>  <CAS> (992)
1228013-30-6

>  <URL> (992)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (993)
3132

>  <Formula> (993)
C30H28N6O6S4

>  <MolWeight> (993)
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>  <Cat> (993)
S8068

>  <Name> (993)
Chaetocin

>  <Synonyms> (993)
N/A

>  <Target> (993)
Histone Methyltransferase

>  <Form> (993)
Free Base

>  <CAS> (993)
28097-03-2

>  <URL> (993)
http://www.selleckchem.com/products/chaetocin.html

$$$$
LJH685.cdx
csChFnd80/08142017482D

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S6 Kinase

>  <Form> (994)
Free Base

>  <CAS> (994)
1627710-50-2

>  <URL> (994)
http://www.selleckchem.com/products/ljh685.html

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>  <Formula> (995)
C18H16Cl2F2N4O2

>  <MolWeight> (995)
429.2480464

>  <Cat> (995)
S7492

>  <Name> (995)
Uprosertib (GSK2141795)

>  <Synonyms> (995)
GSK795

>  <Target> (995)
Akt

>  <Form> (995)
Free Base

>  <CAS> (995)
1047634-65-0

>  <URL> (995)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (996)
3139

>  <Formula> (996)
C19H19ClN4O3

>  <MolWeight> (996)
386.83216

>  <Cat> (996)
S8178

>  <Name> (996)
Wnt agonist 1

>  <Synonyms> (996)
N/A

>  <Target> (996)
Wnt/beta-catenin

>  <Form> (996)
Hydrochloride

>  <CAS> (996)
853220-52-7(free-base)

>  <URL> (996)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (997)
3144

>  <Formula> (997)
C21H24ClN7O

>  <MolWeight> (997)
425.91456

>  <Cat> (997)
S7980

>  <Name> (997)
VPS34-IN1

>  <Synonyms> (997)
Vps34-IN-1

>  <Target> (997)
PI3K

>  <Form> (997)
Free Base

>  <CAS> (997)
1383716-33-3

>  <URL> (997)
http://www.selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/08142017482D

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AZ6102

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AZ-6102

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PPAR

>  <Form> (998)
Free Base

>  <CAS> (998)
1645286-75-4

>  <URL> (998)
http://www.selleckchem.com/products/az6102.html

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csChFnd80/08142017482D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (999)
3148

>  <Formula> (999)
C38H40N10

>  <MolWeight> (999)
636.7912

>  <Cat> (999)
S8149

>  <Name> (999)
NSC348884

>  <Synonyms> (999)
N/A

>  <Target> (999)
p53

>  <Form> (999)
Free Base

>  <CAS> (999)
81624-55-7

>  <URL> (999)
http://www.selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/08142017482D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,000)
3149

>  <Formula> (1,000)
C19H27N5O6S

>  <MolWeight> (1,000)
453.51258

>  <Cat> (1,000)
S8195

>  <Name> (1,000)
Oclacitinib maleate

>  <Synonyms> (1,000)
PF-03394197

>  <Target> (1,000)
JAK

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
1640292-55-2

>  <URL> (1,000)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
PF-CBP1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,001)
3152

>  <Formula> (1,001)
C29H37ClN4O3

>  <MolWeight> (1,001)
525.08208

>  <Cat> (1,001)
S8180

>  <Name> (1,001)
PF-CBP1 HCL

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Epigenetic Reader Domain

>  <Form> (1,001)
Hydrochloride

>  <URL> (1,001)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
LTX-315.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,002)
3154

>  <Formula> (1,002)
C78H106N18O9

>  <MolWeight> (1,002)
1439.79144

>  <Cat> (1,002)
S8199

>  <Name> (1,002)
LTX-315

>  <Synonyms> (1,002)
Oncopore

>  <Target> (1,002)
Others

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
1345407-05-7

>  <URL> (1,002)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,003)
3155

>  <Formula> (1,003)
C22H28N4O2

>  <MolWeight> (1,003)
380.48332

>  <Cat> (1,003)
S8111

>  <Name> (1,003)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (1,003)
EPZ015866, GSK3203591

>  <Target> (1,003)
Histone Methyltransferase

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
1616391-87-7

>  <URL> (1,003)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Halofuginone.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,004)
3158

>  <Formula> (1,004)
C16H17BrClN3O3

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414.68148

>  <Cat> (1,004)
S8144

>  <Name> (1,004)
Halofuginone

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
55837-20-2

>  <URL> (1,004)
http://www.selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,005)
3160

>  <Formula> (1,005)
C23H25ClN2O

>  <MolWeight> (1,005)
380.9104

>  <Cat> (1,005)
S8209

>  <Name> (1,005)
HLCL-61 hydrochloride

>  <Synonyms> (1,005)
HLCL61

>  <Target> (1,005)
Histone Methyltransferase

>  <Form> (1,005)
Hydrochloride

>  <CAS> (1,005)
1158279-20-9

>  <URL> (1,005)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,006)
3161

>  <Formula> (1,006)
C22H22F3N3O3S2

>  <MolWeight> (1,006)
497.5535896

>  <Cat> (1,006)
S7835

>  <Name> (1,006)
I-BRD9 (GSK602)

>  <Synonyms> (1,006)
GSK602

>  <Target> (1,006)
Epigenetic Reader Domain

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
1714146-59-4

>  <URL> (1,006)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,007)
3162

>  <Formula> (1,007)
C17H17N7

>  <MolWeight> (1,007)
319.36378

>  <Cat> (1,007)
S7683

>  <Name> (1,007)
PIK-III

>  <Synonyms> (1,007)
VPS34-IN2

>  <Target> (1,007)
Autophagy

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
1383716-40-2

>  <URL> (1,007)
http://www.selleckchem.com/products/pik-iii.html

$$$$
SMER28.cdx
csChFnd80/08142017482D

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C11H10BrN3

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SMER28

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N/A

>  <Target> (1,008)
Autophagy

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
307538-42-7

>  <URL> (1,008)
http://www.selleckchem.com/products/smer28.html

$$$$
CB1954.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,013)
3176

>  <Formula> (1,013)
C33H32N4O4

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>  <Cat> (1,013)
S8262

>  <Name> (1,013)
PRI-724

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Wnt/beta-catenin

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
847591-62-2

>  <URL> (1,013)
http://www.selleckchem.com/products/pri-724.html

$$$$
PLX7904.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,014)
3180

>  <Formula> (1,014)
C24H22F2N6O3S

>  <MolWeight> (1,014)
512.5316864

>  <Cat> (1,014)
S7964

>  <Name> (1,014)
PLX7904

>  <Synonyms> (1,014)
PB04

>  <Target> (1,014)
Raf

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
1393465-84-3

>  <URL> (1,014)
http://www.selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,015)
3183

>  <Formula> (1,015)
C18H12N4OS

>  <MolWeight> (1,015)
332.37908

>  <Cat> (1,015)
S7742

>  <Name> (1,015)
SCR7

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
DNA/RNA Synthesis

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
14892-97-8

>  <URL> (1,015)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/08142017482D

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xHCl
M  END
>  <Mol_ID> (1,016)
3184

>  <Formula> (1,016)
C26H36N6O2R

>  <MolWeight> (1,016)
464.60304

>  <Cat> (1,016)
S7948

>  <Name> (1,016)
MRT67307 HCl

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
I¦ÊB/IKK

>  <Form> (1,016)
hydrochloride

>  <CAS> (1,016)
1190378-57-4 (free-base)

>  <URL> (1,016)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/08142017482D

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XHCl
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MRT68921 HCl

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Autophagy

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hydrochloride

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1190379-70-4 (free base)

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127373-66-4

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BI-7273

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Epigenetic Reader Domain

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Free Base

>  <CAS> (1,019)
1883429-21-7

>  <URL> (1,019)
http://www.selleckchem.com/products/bi-7273.html

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Androgen Receptor

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1628316-74-4

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M  END
>  <Mol_ID> (1,021)
3199

>  <Formula> (1,021)
C19H27N3O2

>  <MolWeight> (1,021)
329.43658

>  <Cat> (1,021)
S7572

>  <Name> (1,021)
A-366

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Histone Methyltransferase

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
1527503-11-2

>  <URL> (1,021)
http://www.selleckchem.com/products/a-366.html

$$$$
GSK2292767.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,022)
3205

>  <Formula> (1,022)
C24H28N6O5S

>  <MolWeight> (1,022)
512.58132

>  <Cat> (1,022)
S7938

>  <Name> (1,022)
GSK2292767

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
PI3K

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
1254036-66-2

>  <URL> (1,022)
http://www.selleckchem.com/products/gsk2292767.html

$$$$
NQDI-1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,023)
3213

>  <Formula> (1,023)
C19H13NO4

>  <MolWeight> (1,023)
319.31082

>  <Cat> (1,023)
S8289

>  <Name> (1,023)
NQDI-1

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Caspase

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
175026-96-7

>  <URL> (1,023)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/08142017482D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,024)
3215

>  <Formula> (1,024)
C11H14N4O4

>  <MolWeight> (1,024)
266.25326

>  <Cat> (1,024)
S8095

>  <Name> (1,024)
Tubercidin

>  <Synonyms> (1,024)
7-deaza-adenosine

>  <Target> (1,024)
DNA/RNA Synthesis

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
69-33-0

>  <URL> (1,024)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4606 Glutathione.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,025)
3223

>  <Formula> (1,025)
C10H17N3O6S

>  <MolWeight> (1,025)
307.32348

>  <Cat> (1,025)
S4606

>  <Name> (1,025)
Glutathione

>  <Synonyms> (1,025)
Isethion, Glutathion, Tathion

>  <Target> (1,025)
Others

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
70-18-8

>  <URL> (1,025)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/08142017482D

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M  END
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3224

>  <Formula> (1,026)
C15H15NO5S2

>  <MolWeight> (1,026)
353.4133

>  <Cat> (1,026)
S8280

>  <Name> (1,026)
IMR-1

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Gamma-secretase

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
310456-65-6

>  <URL> (1,026)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,027)
3225

>  <Formula> (1,027)
C21H22N4O2

>  <MolWeight> (1,027)
362.42498

>  <Cat> (1,027)
S8248

>  <Name> (1,027)
IQ-1

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Wnt/beta-catenin

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
331001-62-8

>  <URL> (1,027)
http://www.selleckchem.com/products/iq-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,028)
3229

>  <Formula> (1,028)
C22H30N6O4S

>  <MolWeight> (1,028)
474.5764

>  <Cat> (1,028)
S4684

>  <Name> (1,028)
Sildenafil

>  <Synonyms> (1,028)
Revatio, UK-92480, Viagra

>  <Target> (1,028)
PDE

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
139755-83-2

>  <URL> (1,028)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/08142017482D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,029)
3234

>  <Formula> (1,029)
C29H50O2

>  <MolWeight> (1,029)
430.7061

>  <Cat> (1,029)
S4686

>  <Name> (1,029)
Vitamin E

>  <Synonyms> (1,029)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,029)
COX,VEGFR

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
21590

>  <URL> (1,029)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,030)
3237

>  <Formula> (1,030)
C26H27F4N3O7

>  <MolWeight> (1,030)
569.5020928

>  <Cat> (1,030)
S7775

>  <Name> (1,030)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,030)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,030)
Caspase

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
254750-02-2

>  <URL> (1,030)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,031)
3239

>  <Formula> (1,031)
C15H10O4

>  <MolWeight> (1,031)
254.2375

>  <Cat> (1,031)
S8319

>  <Name> (1,031)
7,8-Dihydroxyflavone

>  <Synonyms> (1,031)
7,8-DHF

>  <Target> (1,031)
Trk receptor

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
38183-03-8

>  <URL> (1,031)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,032)
3240

>  <Formula> (1,032)
C26H28N4O4S

>  <MolWeight> (1,032)
492.58992

>  <Cat> (1,032)
S7625

>  <Name> (1,032)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,032)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,032)
PARP

>  <Form> (1,032)
4-?methylbenzen

>  <CAS> (1,032)
1038915-73-9

>  <URL> (1,032)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/08142017482D

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3242

>  <Formula> (1,033)
C13H7Cl2N3O

>  <MolWeight> (1,033)
292.12018

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S8323

>  <Name> (1,033)
ITSA-1 (ITSA1)

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
HDAC

>  <Form> (1,033)
Free Base

>  <CAS> (1,033)
200626-61-5

>  <URL> (1,033)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,034)
3244

>  <Formula> (1,034)
C23H26N4O3

>  <MolWeight> (1,034)
406.47754

>  <Cat> (1,034)
S8322

>  <Name> (1,034)
LY3023414

>  <Synonyms> (1,034)
GTPL8918

>  <Target> (1,034)
Akt

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
1386874-06-1

>  <URL> (1,034)
http://www.selleckchem.com/products/ly3023414.html

$$$$
S4706 Eugenol.cdx
csChFnd80/08142017482D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,035)
3248

>  <Formula> (1,035)
C10H12O2

>  <MolWeight> (1,035)
164.20108

>  <Cat> (1,035)
S4706

>  <Name> (1,035)
Eugenol

>  <Synonyms> (1,035)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,035)
Others

>  <Form> (1,035)
Free Base

>  <CAS> (1,035)
97-53-0

>  <URL> (1,035)
http://www.selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/08142017482D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3127    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
  3  4  1  0  0  0  0
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  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  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
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
3251

>  <Formula> (1,036)
C28H50N4O7

>  <MolWeight> (1,036)
554.7192

>  <Cat> (1,036)
S7038

>  <Name> (1,036)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Proteasome

>  <Form> (1,036)
Free Base

>  <CAS> (1,036)
134381-21-8

>  <URL> (1,036)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/08142017482D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,037)
3252

>  <Formula> (1,037)
R

>  <Cat> (1,037)
S7377

>  <Name> (1,037)
Aprotinin

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Serine Protease

>  <CAS> (1,037)
9087-70-1

>  <URL> (1,037)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/08142017482D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1990    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.9990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.9990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   11.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 15  1  1  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,038)
3253

>  <Formula> (1,038)
C19H18F5N5O5S

>  <MolWeight> (1,038)
523.433736

>  <Cat> (1,038)
S8173

>  <Name> (1,038)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,038)
MK-8931

>  <Target> (1,038)
BACE

>  <Form> (1,038)
Trifluoroacetat

>  <CAS> (1,038)
1286770-55-5(free base)

>  <URL> (1,038)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/08142017482D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1254    2.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613    3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
3254

>  <Formula> (1,039)
C11H11N3O3S

>  <MolWeight> (1,039)
265.28834

>  <Cat> (1,039)
S8326

>  <Name> (1,039)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
DNA/RNA Synthesis

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
482333-74-4

>  <URL> (1,039)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/08142017482D

 13 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
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
3255

>  <Formula> (1,040)
C9H15NO3

>  <MolWeight> (1,040)
185.2203

>  <Cat> (1,040)
S7723

>  <Name> (1,040)
PRIMA-1

>  <Synonyms> (1,040)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,040)
p53

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
5608-24-2

>  <URL> (1,040)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,041)
3257

>  <Formula> (1,041)
C28H29ClN4O3

>  <MolWeight> (1,041)
505.00786

>  <Cat> (1,041)
S7663

>  <Name> (1,041)
LY333531 HCl

>  <Synonyms> (1,041)
Ruboxistaurin

>  <Target> (1,041)
PKC

>  <Form> (1,041)
hydrochloride

>  <CAS> (1,041)
169939-93-9

>  <URL> (1,041)
http://www.selleckchem.com/products/ly333531.html

$$$$
Melphalan.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,042)
3260

>  <Formula> (1,042)
C13H18Cl2N2O2

>  <MolWeight> (1,042)
305.20022

>  <Cat> (1,042)
S8266

>  <Name> (1,042)
Melphalan

>  <Synonyms> (1,042)
Alkeran, Sarcolysin, L-PAM

>  <Target> (1,042)
Others

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
148-82-3

>  <URL> (1,042)
http://www.selleckchem.com/products/melphalan.html

$$$$
SIS3.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,043)
3261

>  <Formula> (1,043)
C28H28ClN3O3

>  <MolWeight> (1,043)
489.99322

>  <Cat> (1,043)
S7959

>  <Name> (1,043)
SIS3 HCl

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
TGF-beta/Smad

>  <Form> (1,043)
hydrochloride

>  <CAS> (1,043)
521984-48-5

>  <URL> (1,043)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,044)
3262

>  <Formula> (1,044)
C24H24F5N5O

>  <MolWeight> (1,044)
493.472276

>  <Cat> (1,044)
S8200

>  <Name> (1,044)
MK-4101

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Hedgehog/Smoothened

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
935273-79-3

>  <URL> (1,044)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/08142017482D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
3263

>  <Formula> (1,045)
C12H15N2O11V

>  <MolWeight> (1,045)
414.1958

>  <Cat> (1,045)
S8174

>  <Name> (1,045)
VO-Ohpic trihydrate

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Others

>  <Form> (1,045)
trihydrate

>  <CAS> (1,045)
476310-60-8

>  <URL> (1,045)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/08142017482D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
3266

>  <Formula> (1,046)
C8H12O4

>  <MolWeight> (1,046)
172.17848

>  <Cat> (1,046)
S4712

>  <Name> (1,046)
Diethylmaleate

>  <Target> (1,046)
Others

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
141-05-9

>  <URL> (1,046)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/08142017482D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
3267

>  <Formula> (1,047)
C20H23N3O3

>  <MolWeight> (1,047)
353.41492

>  <Cat> (1,047)
S8113

>  <Name> (1,047)
BI-9564

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
Epigenetic Reader Domain

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
1883429-22-8

>  <URL> (1,047)
http://www.selleckchem.com/products/bi-9564.html

$$$$
Shikonin.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    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
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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 10  9  1  0  0  0  0
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  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,048)
3270

>  <Formula> (1,048)
C16H16O5

>  <MolWeight> (1,048)
288.29524

>  <Cat> (1,048)
S8279

>  <Name> (1,048)
Shikonin

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Others

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
517-89-5

>  <URL> (1,048)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
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   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,049)
3272

>  <Formula> (1,049)
C17H11KN2O6S2

>  <MolWeight> (1,049)
442.50734

>  <Cat> (1,049)
S8327

>  <Name> (1,049)
KYA1797K

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Wnt/beta-catenin

>  <Form> (1,049)
potassium salt

>  <CAS> (1,049)
1956356-56-1

>  <URL> (1,049)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/08142017482D

 34 37  0  0  0  0  0  0  0  0999 V2000
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N/A

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JAK

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Free Base

>  <CAS> (1,054)
1271022-90-2

>  <URL> (1,054)
http://www.selleckchem.com/products/bms-911543.html

$$$$
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>  <Formula> (1,055)
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>  <Name> (1,055)
LLY-507

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Histone Methyltransferase

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
1793053-37-8

>  <URL> (1,055)
http://www.selleckchem.com/products/lly-507.html

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csChFnd80/08142017482D

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>  <Formula> (1,056)
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>  <MolWeight> (1,056)
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>  <Cat> (1,056)
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>  <Synonyms> (1,056)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,056)
Akt

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
522-17-8

>  <URL> (1,056)
http://www.selleckchem.com/products/deguelin.html

$$$$
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>  <Formula> (1,057)
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>  <Name> (1,057)
Latanoprost

>  <Synonyms> (1,057)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,057)
GPR

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
130209-82-4

>  <URL> (1,057)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/08142017482D

 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
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    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  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> (1,058)
3293

>  <Formula> (1,058)
C15H14O6

>  <MolWeight> (1,058)
290.26806

>  <Cat> (1,058)
S3974

>  <Name> (1,058)
(+)-Catechin hydrate

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Others

>  <Form> (1,058)
hydrate 

>  <CAS> (1,058)
225937-10-0

>  <URL> (1,058)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/08142017482D

 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
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 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> (1,059)
3294

>  <Formula> (1,059)
C18H20ClN5O4S

>  <MolWeight> (1,059)
437.9005

>  <Cat> (1,059)
S7518

>  <Name> (1,059)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
Topoisomerase

>  <Form> (1,059)
hydrochloride

>  <CAS> (1,059)
175519-16-1

>  <URL> (1,059)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
CPI-637.cdx
csChFnd80/08142017482D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2580    6.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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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
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 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
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 10 25  1  0  0  0  0
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 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
3297

>  <Formula> (1,060)
C22H22N6O

>  <MolWeight> (1,060)
386.44968

>  <Cat> (1,060)
S8190

>  <Name> (1,060)
CPI-637

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Epigenetic Reader Domain

>  <Form> (1,060)
Free Base

>  <CAS> (1,060)
1884712-47-3

>  <URL> (1,060)
http://www.selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   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
    6.0622    4.9000    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
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    7.2746    4.2000    0.0000 N   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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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
3299

>  <Formula> (1,061)
C19H20F2N4O4

>  <MolWeight> (1,061)
406.3833064

>  <Cat> (1,061)
S8125

>  <Name> (1,061)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
p38 MAPK

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
449811-01-2

>  <URL> (1,061)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/08142017482D

 19 21  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  1  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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>  <Mol_ID> (1,062)
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>  <Formula> (1,062)
C15H20O2

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232.3181

>  <Cat> (1,062)
S8318

>  <Name> (1,062)
Alantolactone

>  <Synonyms> (1,062)
helenin, helenine, Eupatal

>  <Target> (1,062)
Others

>  <Form> (1,062)
Free Base

>  <CAS> (1,062)
546-43-0

>  <URL> (1,062)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,063)
3302

>  <Formula> (1,063)
C14H14N4O3

>  <MolWeight> (1,063)
286.28596

>  <Cat> (1,063)
S8320

>  <Name> (1,063)
SKL2001

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
Wnt/beta-catenin

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
909089-13-0

>  <URL> (1,063)
http://www.selleckchem.com/products/skl2001.html

$$$$
OICR-9429.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,064)
3304

>  <Formula> (1,064)
C29H32F3N5O3

>  <MolWeight> (1,064)
555.5912896

>  <Cat> (1,064)
S7833

>  <Name> (1,064)
OICR-9429

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Histone Methyltransferase

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
1801787-56-3

>  <URL> (1,064)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
CPI-1205.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,065)
3308

>  <Formula> (1,065)
C27H33F3N4O3

>  <MolWeight> (1,065)
518.5711296

>  <Cat> (1,065)
S8353

>  <Name> (1,065)
CPI-1205

>  <Synonyms> (1,065)
CPI 1205, CPI1205

>  <Target> (1,065)
Histone Methyltransferase

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
1621862-70-1

>  <URL> (1,065)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
GSK269962.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,066)
3312

>  <Formula> (1,066)
C29H31ClN8O5

>  <MolWeight> (1,066)
607.06004

>  <Cat> (1,066)
S7687

>  <Name> (1,066)
GSK269962 HCl

>  <Synonyms> (1,066)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (1,066)
ROCK

>  <Form> (1,066)
hydrochloride

>  <CAS> (1,066)
850664-21-0(free base)

>  <URL> (1,066)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,067)
3313

>  <Formula> (1,067)
C16H14BrNO5S

>  <MolWeight> (1,067)
412.25506

>  <Cat> (1,067)
S8228

>  <Name> (1,067)
NT157

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
IGF-1R

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
1384426-12-3

>  <URL> (1,067)
http://www.selleckchem.com/products/nt157.html

$$$$
Rbin-1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,068)
3316

>  <Formula> (1,068)
C13H12N4S

>  <MolWeight> (1,068)
256.32618

>  <Cat> (1,068)
S8376

>  <Name> (1,068)
Rbin-1

>  <Synonyms> (1,068)
ribozinoindole-1

>  <Target> (1,068)
DNA/RNA Synthesis

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
328023-11-6

>  <URL> (1,068)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,069)
3319

>  <Formula> (1,069)
C14H24Cl2N4O2

>  <MolWeight> (1,069)
351.27196

>  <Cat> (1,069)
S8370

>  <Name> (1,069)
BGP-15 2HCl

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
PARP

>  <Form> (1,069)
dihydrochloride

>  <CAS> (1,069)
66611-37-8

>  <URL> (1,069)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,070)
3320

>  <Formula> (1,070)
C17H9Cl2N3O2

>  <MolWeight> (1,070)
358.17826

>  <Cat> (1,070)
S8249

>  <Name> (1,070)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,070)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,070)
Hedgehog/Smoothened

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
302803-72-1

>  <URL> (1,070)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
CPI-455.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,071)
3322

>  <Formula> (1,071)
C16H15ClN4O

>  <MolWeight> (1,071)
314.7695

>  <Cat> (1,071)
S8287

>  <Name> (1,071)
CPI-455 HCl

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
Histone Demethylase

>  <Form> (1,071)
hydrochloride

>  <CAS> (1,071)
1628208-23-0(free base)

>  <URL> (1,071)
http://www.selleckchem.com/products/cpi-455.html

$$$$
GDC-0084.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,072)
3324

>  <Formula> (1,072)
C18H22N8O2

>  <MolWeight> (1,072)
382.41968

>  <Cat> (1,072)
S8163

>  <Name> (1,072)
GDC-0084

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
PI3K

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
1382979-44-3

>  <URL> (1,072)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,073)
3326

>  <Formula> (1,073)
C19H31N3O6

>  <MolWeight> (1,073)
397.46594

>  <Cat> (1,073)
S7420

>  <Name> (1,073)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,073)
Cathepsin B Inhibitor IV

>  <Target> (1,073)
Cysteine Protease

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
147859-80-1

>  <URL> (1,073)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
UNC3866.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,074)
3329

>  <Formula> (1,074)
C43H66N6O8

>  <MolWeight> (1,074)
795.01954

>  <Cat> (1,074)
S8359

>  <Name> (1,074)
UNC3866

>  <Synonyms> (1,074)
Free Base

>  <Target> (1,074)
Histone Methyltransferase

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
1872382-47-2

>  <URL> (1,074)
http://www.selleckchem.com/products/unc3866.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/08142017482D

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1228013-15-7

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1429639-50-8

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M  END
>  <Mol_ID> (1,079)
3338

>  <Formula> (1,079)
C17H16N6O3S2

>  <MolWeight> (1,079)
416.47734

>  <Cat> (1,079)
S8334

>  <Name> (1,079)
XMU-MP-1

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Hippo pathway

>  <Form> (1,079)
Free Base

>  <URL> (1,079)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,080)
3339

>  <Formula> (1,080)
C16H18Cl2N4O

>  <MolWeight> (1,080)
353.24632

>  <Cat> (1,080)
S7935

>  <Name> (1,080)
Y-39983 HCl

>  <Synonyms> (1,080)
Y-33075 HCl

>  <Target> (1,080)
ROCK

>  <Form> (1,080)
dihydrochloride

>  <CAS> (1,080)
173897-44-4

>  <URL> (1,080)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,081)
3340

>  <Formula> (1,081)
C10H17NO3

>  <MolWeight> (1,081)
199.24688

>  <Cat> (1,081)
S7724

>  <Name> (1,081)
APR-246 (PRIMA-1MET)

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
p53

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
5291-32-7

>  <URL> (1,081)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,082)
3341

>  <Formula> (1,082)
C15H26Cl2N2O

>  <MolWeight> (1,082)
321.28574

>  <Cat> (1,082)
S8147

>  <Name> (1,082)
MS049

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Histone Methyltransferase

>  <Form> (1,082)
dihydrochloride

>  <CAS> (1,082)
1502816-23-0(free base)

>  <URL> (1,082)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,083)
3342

>  <Formula> (1,083)
C19H17ClN2O4

>  <MolWeight> (1,083)
372.80228

>  <Cat> (1,083)
S8328

>  <Name> (1,083)
CeMMEC1 HCl

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
DNA/RNA Synthesis

>  <Form> (1,083)
hydrochloride

>  <CAS> (1,083)
440662-09-9(free base)

>  <URL> (1,083)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/08142017482D

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1383982-64-6

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1001908-89-9

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Nemiralisib

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PI3K

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Free Base

>  <CAS> (1,088)
1254036-71-9

>  <URL> (1,088)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,089)
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C10H9NaO4

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Sodium ferulate

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Ferulic acid sodium salt

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Thrombin

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Sodium salt

>  <CAS> (1,089)
24276-84-4

>  <URL> (1,089)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
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>  <Mol_ID> (1,090)
3353

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C22H23F3N4O4

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S7169

>  <Name> (1,090)
LY3039478

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
Gamma-secretase

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
1421438-81-4

>  <URL> (1,090)
http://www.selleckchem.com/products/ly3039478.html

$$$$
EPZ020411.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,091)
3355

>  <Formula> (1,091)
C25H40Cl2N4O3

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>  <Name> (1,091)
EPZ020411 2HCl

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Histone Methyltransferase

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dihydrochloride

>  <CAS> (1,091)
1700663-41-7(free base)

>  <URL> (1,091)
http://www.selleckchem.com/products/epz020411.html

$$$$
GSK583.cdx
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M  END
>  <Mol_ID> (1,092)
3359

>  <Formula> (1,092)
C20H19FN4O2S

>  <MolWeight> (1,092)
398.4538632

>  <Cat> (1,092)
S8261

>  <Name> (1,092)
GSK583

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
NF-¦ÊB

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
1346547-00-9

>  <URL> (1,092)
http://www.selleckchem.com/products/gsk583.html

$$$$
ARQ 092.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,093)
3362

>  <Formula> (1,093)
C27H25ClN6

>  <MolWeight> (1,093)
468.9806

>  <Cat> (1,093)
S8339

>  <Name> (1,093)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,093)
Miransertib

>  <Target> (1,093)
Akt

>  <Form> (1,093)
hydrochloride

>  <CAS> (1,093)
1313883-00-9

>  <URL> (1,093)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,094)
3364

>  <Formula> (1,094)
C21H25N7O

>  <MolWeight> (1,094)
391.4695

>  <Cat> (1,094)
S8456

>  <Name> (1,094)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
PI3K

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
1383716-46-8

>  <URL> (1,094)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,095)
3365

>  <Formula> (1,095)
C13H12N6O2

>  <MolWeight> (1,095)
284.27338

>  <Cat> (1,095)
S8402

>  <Name> (1,095)
KRIBB11

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
HSP (e.g. HSP90)

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
342639-96-7

>  <URL> (1,095)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
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1456632-41-9

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http://www.selleckchem.com/products/sh5-07.html

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CC-122.cdx
csChFnd80/08142017482D

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E3 Ligase

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1015474-32-4

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http://www.selleckchem.com/products/cc-122.html

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Thiomyristoyl.cdx
csChFnd80/08142017482D

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TM

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Sirtuin

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1429749-41-6

>  <URL> (1,102)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
Salermide.cdx
csChFnd80/08142017482D

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1105698-15-4

>  <URL> (1,103)
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CP21R7 (CP21).cdx
csChFnd80/08142017482D

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125314-13-8

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YC-1.cdx
csChFnd80/08142017482D

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73069-13-3
73069-13-3

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1445993-26-9

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PARP

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Free Base

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1140964-99-3

>  <URL> (1,110)
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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1262417-51-5

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1910124-24-1

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csChFnd80/08142017482D

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ROCK

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817194-38-0

>  <URL> (1,119)
http://www.selleckchem.com/products/gsk180736a.html

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SRT3025.cdx
csChFnd80/08142017482D

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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> (1,120)
http://www.selleckchem.com/products/srt3025.html

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csChFnd80/08142017482D

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2083627-02-3

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BIX01294 3HCl.cdx
csChFnd80/08142017482D

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others

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hydrochloride

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733030-01-8

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csChFnd80/08142017482D

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>  <Name> (1,126)
LTURM34

>  <Synonyms> (1,126)
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>  <Target> (1,126)
DNA-PK

>  <Form> (1,126)
free base

>  <CAS> (1,126)
1879887-96-3

>  <URL> (1,126)
http://www.selleckchem.com/products/lturm34.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/08142017482D

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

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free base

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169332-60-9

>  <URL> (1,127)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
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>  <Formula> (1,128)
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>  <Target> (1,128)
BACE2 ,BACE1

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free base

>  <CAS> (1,128)
1286770-55-5

>  <URL> (1,128)
http://www.selleckchem.com/products/verubecestat.html

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A-196.cdx
csChFnd80/08142017482D

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1821908-48-8

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3460

>  <Formula> (1,141)
C23H26Cl5N5

>  <MolWeight> (1,141)
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>  <Cat> (1,141)
S8369

>  <Name> (1,141)
Lys05

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Autophagy

>  <Form> (1,141)
Trihydrochloride

>  <CAS> (1,141)
1391426-24-6

>  <URL> (1,141)
http://www.selleckchem.com/products/lys05.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,142)
3463

>  <Formula> (1,142)
C22H28O7

>  <MolWeight> (1,142)
404.45352

>  <Cat> (1,142)
S8558

>  <Name> (1,142)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
hSGLT2

>  <Form> (1,142)
hydrate 

>  <CAS> (1,142)
1201913-82-7

>  <URL> (1,142)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,143)
3465

>  <Formula> (1,143)
C19H17N5O3

>  <MolWeight> (1,143)
363.36998

>  <Cat> (1,143)
S8581

>  <Name> (1,143)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
PI3K¦Á 

>  <Form> (1,143)
Free base

>  <CAS> (1,143)
1268454-23-4

>  <URL> (1,143)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/08142017482D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,144)
3467

>  <Formula> (1,144)
C2HCl2NaO2

>  <MolWeight> (1,144)
150.92391

>  <Cat> (1,144)
S8615

>  <Name> (1,144)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,144)
bichloroacetic acid, BCA

>  <Target> (1,144)
PDK

>  <Form> (1,144)
sodium salt

>  <CAS> (1,144)
2156-56-1

>  <URL> (1,144)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,145)
3469

>  <Formula> (1,145)
C15H14Cl3N3O4

>  <MolWeight> (1,145)
406.64836

>  <Cat> (1,145)
S8561

>  <Name> (1,145)
HJC0152

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
STAT3

>  <Form> (1,145)
hydrochloride

>  <CAS> (1,145)
1420290-99-8

>  <URL> (1,145)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,146)
3470

>  <Formula> (1,146)
C14H11ClN6O3

>  <MolWeight> (1,146)
346.72854

>  <Cat> (1,146)
S8596

>  <Name> (1,146)
Autophinib

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
autophagy

>  <Form> (1,146)
free base

>  <CAS> (1,146)
1644443-47-9

>  <URL> (1,146)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/08142017482D

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Autophagy

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free base

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1859141-26-6

>  <URL> (1,151)
http://www.selleckchem.com/products/roc-325.html

$$$$
LY3214996.cdx
csChFnd80/08142017482D

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LY3214996

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N/A

>  <Target> (1,152)
ERK1,ERK2

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free base

>  <CAS> (1,152)
1951483-29-6

>  <URL> (1,152)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/08142017482D

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3491

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C2H6N2RS

>  <MolWeight> (1,153)
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S3631

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(S)-Methylisothiourea sulfate

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
iNOS

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sulfate

>  <CAS> (1,153)
867-44-7

>  <URL> (1,153)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,154)
3492

>  <Formula> (1,154)
C20H18N4O2S2

>  <MolWeight> (1,154)
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>  <Cat> (1,154)
S8588

>  <Name> (1,154)
ACSS2 inhibitor

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
ACSS2

>  <Form> (1,154)
free base

>  <CAS> (1,154)
508186-14-9

>  <URL> (1,154)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/08142017482D

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>  <Formula> (1,155)
C3H17Na2O11P

>  <MolWeight> (1,155)
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>  <Name> (1,155)
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>  <Synonyms> (1,155)
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>  <Target> (1,155)
phosphotase

>  <Form> (1,155)
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>  <CAS> (1,155)
13408-09-8

>  <URL> (1,155)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,156)
3494

>  <Formula> (1,156)
C19H16ClNO3

>  <MolWeight> (1,156)
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>  <Cat> (1,156)
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>  <Name> (1,156)
PF-06409577

>  <Synonyms> (1,156)
N/A

>  <Target> (1,156)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (1,156)
free base

>  <CAS> (1,156)
1467057-23-3

>  <URL> (1,156)
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$$$$
S3669 Carmustine.cdx
csChFnd80/08142017482D

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S3669

>  <Name> (1,157)
Carmustine

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bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,157)
Others

>  <Form> (1,157)
free base

>  <CAS> (1,157)
154-93-8

>  <URL> (1,157)
http://www.selleckchem.com/products/carmustine.html

$$$$
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csChFnd80/08142017482D

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>  <Mol_ID> (1,158)
3508

>  <Formula> (1,158)
C33H45Cl4N3O2

>  <MolWeight> (1,158)
657.5413

>  <Cat> (1,158)
S8597

>  <Name> (1,158)
LYN-1604

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
ULK1

>  <Form> (1,158)
dihydrochloride

>  <CAS> (1,158)
2088939-99-3(free base)

>  <URL> (1,158)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/08142017482D

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3509

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C24H25FN6O2

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>  <Name> (1,159)
GNF-6231

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Porcupine

>  <Form> (1,159)
free base

>  <CAS> (1,159)
1243245-18-2

>  <URL> (1,159)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
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>  <Mol_ID> (1,160)
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>  <Formula> (1,160)
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ACY-738

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>  <Target> (1,160)
HDAC6

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free base

>  <CAS> (1,160)
1375465-91-0

>  <URL> (1,160)
http://www.selleckchem.com/products/acy-738.html

$$$$
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M  END
>  <Mol_ID> (1,169)
3531

>  <Formula> (1,169)
C6H18O24P6

>  <MolWeight> (1,169)
660.035286

>  <Cat> (1,169)
S3793

>  <Name> (1,169)
Phytic acid

>  <Synonyms> (1,169)
inositol polyphosphate, inositol hexakisphosphate

>  <Target> (1,169)
Others

>  <Form> (1,169)
free base

>  <CAS> (1,169)
83-86-3

>  <URL> (1,169)
http://www.selleckchem.com/products/phytic-acid.html

$$$$
S3681.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,170)
3535

>  <Formula> (1,170)
C31H52O3

>  <MolWeight> (1,170)
472.74278

>  <Cat> (1,170)
S3681

>  <Name> (1,170)
Vitamin E Acetate

>  <Synonyms> (1,170)
Tocopherol acetate

>  <Target> (1,170)
Others

>  <Form> (1,170)
free base

>  <CAS> (1,170)
58-95-7

>  <URL> (1,170)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,171)
3541

>  <Formula> (1,171)
C7H14N2O3

>  <MolWeight> (1,171)
174.19766

>  <Cat> (1,171)
S3852

>  <Name> (1,171)
L-Theanine

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
free base

>  <CAS> (1,171)
3081-61-6

>  <URL> (1,171)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,172)
3543

>  <Formula> (1,172)
C38H44N2O6

>  <MolWeight> (1,172)
624.76576

>  <Cat> (1,172)
S5144

>  <Name> (1,172)
Neferine

>  <Synonyms> (1,172)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,172)
Others

>  <Form> (1,172)
free base

>  <CAS> (1,172)
2292-16-2

>  <URL> (1,172)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,173)
3547

>  <Formula> (1,173)
C10H14O

>  <MolWeight> (1,173)
150.21756

>  <Cat> (1,173)
S5157

>  <Name> (1,173)
Thymol

>  <Synonyms> (1,173)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,173)
Others

>  <Form> (1,173)
free base

>  <CAS> (1,173)
89-83-8

>  <URL> (1,173)
http://www.selleckchem.com/products/thymol.html

$$$$
CA3.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,174)
3551

>  <Formula> (1,174)
C23H27N3O5S2

>  <MolWeight> (1,174)
489.60758

>  <Cat> (1,174)
S8661

>  <Name> (1,174)
CA3

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
YAP/TEAD interaction

>  <Form> (1,174)
free base

>  <CAS> (1,174)
300802-28-2

>  <URL> (1,174)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,175)
3552

>  <Formula> (1,175)
C19H12F5N5

>  <MolWeight> (1,175)
405.324096

>  <Cat> (1,175)
S8662

>  <Name> (1,175)
PTC-028

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
BMI-1

>  <Form> (1,175)
free base

>  <CAS> (1,175)
1782970-28-8

>  <URL> (1,175)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,176)
3558

>  <Formula> (1,176)
C6H11NO2S

>  <MolWeight> (1,176)
161.22204

>  <Cat> (1,176)
S4791

>  <Name> (1,176)
S-allyl-L-cysteine

>  <Synonyms> (1,176)
S-Allylcysteine

>  <Target> (1,176)
Others

>  <Form> (1,176)
free base

>  <CAS> (1,176)
21593-77-1

>  <URL> (1,176)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,177)
3561

>  <Formula> (1,177)
C6H7NaO6

>  <MolWeight> (1,177)
198.10595

>  <Cat> (1,177)
S5133

>  <Name> (1,177)
Sodium erythorbate

>  <Synonyms> (1,177)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (1,177)
Others

>  <Form> (1,177)
sodium salt

>  <CAS> (1,177)
6381-77-7

>  <URL> (1,177)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,178)
3563

>  <Formula> (1,178)
C4H9NO2S

>  <MolWeight> (1,178)
135.18476

>  <Cat> (1,178)
S4786

>  <Name> (1,178)
S-Methyl-L-cysteine

>  <Synonyms> (1,178)
 S-Methylcysteine

>  <Target> (1,178)
Others

>  <Form> (1,178)
free base

>  <CAS> (1,178)
1187-84-4

>  <URL> (1,178)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,179)
3566

>  <Formula> (1,179)
C17H18N4O4

>  <MolWeight> (1,179)
342.34922

>  <Cat> (1,179)
S8479

>  <Name> (1,179)
LLY-283

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
PRMT5

>  <Form> (1,179)
free base

>  <CAS> (1,179)
2040291-27-6

>  <URL> (1,179)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,180)
3567

>  <Formula> (1,180)
C25H25N7O2

>  <MolWeight> (1,180)
455.5117

>  <Cat> (1,180)
S7335

>  <Name> (1,180)
IPI-3063

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
p110¦Ä

>  <Form> (1,180)
free base

>  <CAS> (1,180)
1425043-73-7

>  <URL> (1,180)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/08142017482D

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  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
3572

>  <Formula> (1,181)
C6H6O4

>  <MolWeight> (1,181)
142.10944

>  <Cat> (1,181)
S5174

>  <Name> (1,181)
Kojic acid

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Tyrosinase

>  <Form> (1,181)
free base

>  <CAS> (1,181)
501-30-4

>  <URL> (1,181)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,182)
3576

>  <Formula> (1,182)
C22H20N2O4

>  <MolWeight> (1,182)
376.4052

>  <Cat> (1,182)
S5111

>  <Name> (1,182)
7-Ethylcamptothecin

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Others

>  <Form> (1,182)
free base

>  <CAS> (1,182)
78287-27-1

>  <URL> (1,182)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,183)
3579

>  <Formula> (1,183)
C6H6Na3O9P

>  <MolWeight> (1,183)
322.049511

>  <Cat> (1,183)
S5115

>  <Name> (1,183)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,183)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,183)
Others

>  <Form> (1,183)
sodium salt

>  <CAS> (1,183)
66170-10-3

>  <URL> (1,183)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,184)
3580

>  <Formula> (1,184)
C33H36N4O6

>  <MolWeight> (1,184)
584.66214

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S5116

>  <Name> (1,184)
Bilibubin

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Others

>  <Form> (1,184)
free base

>  <CAS> (1,184)
635-65-4

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

$$$$
PF-06651600.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,185)
3582

>  <Formula> (1,185)
C15H19N5O

>  <MolWeight> (1,185)
285.34426

>  <Cat> (1,185)
S8538

>  <Name> (1,185)
PF-06651600

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
JAK3 

>  <Form> (1,185)
free base

>  <CAS> (1,185)
1792180-81-4

>  <URL> (1,185)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,186)
3583

>  <Formula> (1,186)
C10H12O5

>  <MolWeight> (1,186)
212.19928

>  <Cat> (1,186)
S5113

>  <Name> (1,186)
Propyl gallate

>  <Synonyms> (1,186)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,186)
Others

>  <Form> (1,186)
free base

>  <CAS> (1,186)
121-79-9

>  <URL> (1,186)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,187)
3598

>  <Formula> (1,187)
C22H24N2O8

>  <MolWeight> (1,187)
444.43456

>  <Cat> (1,187)
S5159

>  <Name> (1,187)
Doxycycline

>  <Synonyms> (1,187)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,187)
Antifection

>  <Form> (1,187)
free base

>  <CAS> (1,187)
564-25-0

>  <URL> (1,187)
http://www.selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/08142017482D

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1481677-78-4

>  <URL> (1,188)
http://www.selleckchem.com/products/unc0642.html

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csChFnd80/08142017482D

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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> (1,189)
http://www.selleckchem.com/products/npg-555.html

$$$$
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csChFnd80/08142017482D

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>  <Formula> (1,190)
C25H39NO3

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401.58206

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S4930

>  <Name> (1,190)
Cetilistat

>  <Synonyms> (1,190)
ATL962

>  <Target> (1,190)
pancreatic lipase

>  <Form> (1,190)
free base

>  <CAS> (1,190)
282526-98-1

>  <URL> (1,190)
http://www.selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/08142017482D

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JQ-EZ-05 (JQEZ5)

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N/A

>  <Target> (1,191)
EZH1,EZH2

>  <Form> (1,191)
free base

>  <CAS> (1,191)
1913252-04-6

>  <URL> (1,191)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/08142017482D

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2-D08
2-D08

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2',3',4'-trihydroxy flavone

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c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

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free base

>  <CAS> (1,192)
144707-18-6

>  <URL> (1,192)
http://selleckchem.com/products/2-d08.html

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csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,193)
3616

>  <Formula> (1,193)
C25H27N5O10

>  <MolWeight> (1,193)
557.50938

>  <Cat> (1,193)
S5059

>  <Name> (1,193)
Pixantrone Maleate

>  <Synonyms> (1,193)
BBR-2778

>  <Target> (1,193)
Topoisomerase

>  <Form> (1,193)
dimaleate

>  <CAS> (1,193)
144675-97-8

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

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,194)
3617

>  <Formula> (1,194)
C22H26FN5O6

>  <MolWeight> (1,194)
475.4701432

>  <Cat> (1,194)
S5063

>  <Name> (1,194)
Trelagliptin succinate

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
DPP-4

>  <Form> (1,194)
succinate

>  <CAS> (1,194)
1029877-94-8

>  <URL> (1,194)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,195)
3638

>  <Formula> (1,195)
C26H23F4N9O

>  <MolWeight> (1,195)
553.5141328

>  <Cat> (1,195)
S7812

>  <Name> (1,195)
Itacitinib (INCB39110)

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
JAK

>  <Form> (1,195)
free base

>  <CAS> (1,195)
1334298-90-6

>  <URL> (1,195)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,196)
3641

>  <Formula> (1,196)
C26H20N6O

>  <MolWeight> (1,196)
432.4766

>  <Cat> (1,196)
S8645

>  <Name> (1,196)
IWP-O1

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
Wnt/beta-catenin

>  <Form> (1,196)
free base

>  <CAS> (1,196)
2074607-48-8

>  <URL> (1,196)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,197)
3647

>  <Formula> (1,197)
C40H52Cl2N8O6

>  <MolWeight> (1,197)
811.79688

>  <Cat> (1,197)
S5062

>  <Name> (1,197)
Daclatasvir Digydrochloride

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
HCV Protease

>  <Form> (1,197)
dihydrochloride 

>  <CAS> (1,197)
1009119-65-6

>  <URL> (1,197)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,198)
3652

>  <Formula> (1,198)
C16H15F6N5O

>  <MolWeight> (1,198)
407.3136192

>  <Cat> (1,198)
S5079

>  <Name> (1,198)
Sitagliptin

>  <Synonyms> (1,198)
MK-0431

>  <Target> (1,198)
DPP-4

>  <Form> (1,198)
free base

>  <CAS> (1,198)
486460-32-6

>  <URL> (1,198)
http://selleckchem.com/products/sitagliptin.html

$$$$
SNS-314.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,199)
3669

>  <Formula> (1,199)
C18H15ClN6OS2

>  <MolWeight> (1,199)
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>  <Name> (1,199)
SNS-314 Mesylate

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Aurora Kinase

>  <CAS> (1,199)
1057249-41-8

>  <URL> (1,199)
http://selleckchem.com/products/sns-314.html

$$$$
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csChFnd80/08142017482D

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>  <Form> (1,200)
free base

>  <CAS> (1,200)
 111-02-4

>  <URL> (1,200)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/08142017482D

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free base

>  <CAS> (1,201)
4602-84-0

>  <URL> (1,201)
http://selleckchem.com/products/farnesol.html

$$$$
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78-70-6

>  <URL> (1,202)
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csChFnd80/08142017482D

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NOS

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2482-00-0

>  <URL> (1,203)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
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STAT

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free base

>  <CAS> (1,205)
919486-40-1

>  <URL> (1,205)
http://selleckchem.com/products/as1517499.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/08142017482D

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C10H13FN2O5

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S5307

>  <Name> (1,206)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (1,206)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (1,206)
HCV Protease

>  <Form> (1,206)
free base

>  <CAS> (1,206)
863329-66-2

>  <URL> (1,206)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,207)
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>  <Formula> (1,207)
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>  <MolWeight> (1,207)
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>  <Cat> (1,207)
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>  <Name> (1,207)
Ombitasvir(ABT-267)

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
HCV Protease

>  <Form> (1,207)
free base

>  <CAS> (1,207)
1258226-87-7

>  <URL> (1,207)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/08142017482D

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 13 14  1  0  0  0  0
  2  7  2  0  0  0  0
 28 29  2  0  0  0  0
 14 15  2  0  0  0  0
 29 30  1  0  0  0  0
 15 10  1  0  0  0  0
 30 31  2  0  0  0  0
  5  4  1  0  0  0  0
 31 32  1  0  0  0  0
 13 16  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  3  5  1  0  0  0  0
  9 17  2  0  0  0  0
  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
  2  6  2  0  0  0  0
 24 25  2  0  0  0  0
 12 13  2  0  0  0  0
 25 26  1  0  0  0  0
  4  3  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 40  1  0  0  0  0
 40 45  1  0  0  0  0
 45 18  1  0  0  0  0
 18 46  1  0  0  0  0
 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
 47 53  1  0  0  0  0
 52 53  1  0  0  0  0
 35 54  1  0  0  0  0
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 54 55  2  0  0  0  0
 44 56  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,208)
3714

>  <Formula> (1,208)
C40H43N7O7S

>  <MolWeight> (1,208)
765.87712

>  <Cat> (1,208)
S5404

>  <Name> (1,208)
Paritaprevir(ABT-450)

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
HCV Protease

>  <Form> (1,208)
free base

>  <CAS> (1,208)
1216941-48-8

>  <URL> (1,208)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/08142017482D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
3732

>  <Formula> (1,209)
C9H14N4O3

>  <MolWeight> (1,209)
226.23246

>  <Cat> (1,209)
S5226

>  <Name> (1,209)
L-carnosine

>  <Synonyms> (1,209)
Karnozin

>  <Target> (1,209)
Others

>  <Form> (1,209)
free base

>  <CAS> (1,209)
305-84-0

>  <URL> (1,209)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/08142017482D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644    2.2266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0133    1.8154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    2.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    5.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,210)
3743

>  <Formula> (1,210)
C10H16N5O8P

>  <MolWeight> (1,210)
365.236501

>  <Cat> (1,210)
S5284

>  <Name> (1,210)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,210)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,210)
AMPK

>  <Form> (1,210)
hydrate 

>  <CAS> (1,210)
18422-05-4

>  <URL> (1,210)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/08142017482D

 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
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  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
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
3747

>  <Formula> (1,211)
C13H8O4

>  <MolWeight> (1,211)
228.20022

>  <Cat> (1,211)
S5312

>  <Synonyms> (1,211)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,211)
Autophagy

>  <Form> (1,211)
free base

>  <CAS> (1,211)
1143-70-0

>  <URL> (1,211)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/08142017482D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,212)
3748

>  <Formula> (1,212)
C15H9NO2

>  <MolWeight> (1,212)
235.23746

>  <Cat> (1,212)
S5315

>  <Name> (1,212)
PRT4165

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
E3 Ligase ,BMI-1

>  <Form> (1,212)
free base

>  <CAS> (1,212)
31083-55-3

>  <URL> (1,212)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/08142017482D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
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 11 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,213)
3749

>  <Formula> (1,213)
C26H27N3O5S

>  <MolWeight> (1,213)
493.57468

>  <Cat> (1,213)
S5402

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
HCV Protease

>  <Form> (1,213)
free base

>  <CAS> (1,213)
1132935-63-7

>  <URL> (1,213)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/08142017482D

 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
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   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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  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
3756

>  <Formula> (1,214)
C12H22ClN

>  <MolWeight> (1,214)
215.76278

>  <Cat> (1,214)
S5484

>  <Name> (1,214)
Rimantadine Hydrochloride

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
DNA/RNA Synthesis

>  <Form> (1,214)
hydrochloride 

>  <CAS> (1,214)
1501-84-4

>  <URL> (1,214)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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 14 10  2  0  0  0  0
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 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
3758

>  <Formula> (1,215)
C17H21N6O4P

>  <MolWeight> (1,215)
404.360201

>  <Cat> (1,215)
S5243

>  <Name> (1,215)
Ruxolitinib Phosphate

>  <Synonyms> (1,215)
INCB018424, INC424

>  <Target> (1,215)
JAK

>  <Form> (1,215)
phosphate 

>  <CAS> (1,215)
1092939-17-7

>  <URL> (1,215)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/08142017482D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (1,216)
3764

>  <Formula> (1,216)
C18H16N2O

>  <MolWeight> (1,216)
276.33244

>  <Cat> (1,216)
S5313

>  <Name> (1,216)
SC66

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
Akt

>  <Form> (1,216)
free base

>  <CAS> (1,216)
871361-88-5

>  <URL> (1,216)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/08142017482D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,217)
3765

>  <Formula> (1,217)
C15H24O2

>  <MolWeight> (1,217)
236.34986

>  <Cat> (1,217)
S5314

>  <Name> (1,217)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
Others

>  <CAS> (1,217)
148081-72-5

>  <URL> (1,217)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5317 UK 5099.cdx
csChFnd80/08142017482D

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    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
3767

>  <Formula> (1,218)
C18H12N2O2

>  <MolWeight> (1,218)
288.30008

>  <Cat> (1,218)
S5317

>  <Name> (1,218)
UK 5099

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <CAS> (1,218)
56396-35-1

>  <URL> (1,218)
http://selleckchem.com/products/uk5099.html

$$$$
S5318 Acacetin.cdx
csChFnd80/08142017482D

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    3.6458    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,219)
3768

>  <Formula> (1,219)
C16H12O5

>  <MolWeight> (1,219)
284.26348

>  <Cat> (1,219)
S5318

>  <Name> (1,219)
Acacetin

>  <Synonyms> (1,219)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,219)
Immunology & Inflammation related

>  <Form> (1,219)
free base

>  <CAS> (1,219)
480-44-4

>  <URL> (1,219)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/08142017482D

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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
3770

>  <Formula> (1,220)
C27H32FN5O2

>  <MolWeight> (1,220)
477.5736832

>  <Cat> (1,220)
S8680

>  <Name> (1,220)
AZD1390

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
ATM/ATR

>  <Form> (1,220)
free base

>  <CAS> (1,220)
2089288-03-7

>  <URL> (1,220)
http://selleckchem.com/products/azd1390.html

$$$$
S5250 Darunavir.cdx
csChFnd80/08142017482D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 31 16  1  0  0  0  0
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M  END
>  <Mol_ID> (1,221)
3775

>  <Formula> (1,221)
C27H37N3O7S

>  <MolWeight> (1,221)
547.66358

>  <Cat> (1,221)
S5250

>  <Name> (1,221)
Darunavir

>  <Synonyms> (1,221)
TMC114

>  <Target> (1,221)
HIV Protease

>  <Form> (1,221)
free base

>  <CAS> (1,221)
206361-99-1

>  <URL> (1,221)
http://selleckchem.com/products/darunavir.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/08142017482D

 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
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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
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M  END
>  <Mol_ID> (1,222)
3784

>  <Formula> (1,222)
C9H14Cl2N6O2

>  <MolWeight> (1,222)
309.15246

>  <Cat> (1,222)
S5293

>  <Name> (1,222)
Nimustine Hydrochloride

>  <Synonyms> (1,222)
Nidran hydrochloride

>  <Target> (1,222)
DNA/RNA Synthesis

>  <Form> (1,222)
hydrochloride

>  <CAS> (1,222)
55661-38-6

>  <URL> (1,222)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/08142017482D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
3788

>  <Formula> (1,223)
C10H15N5O5

>  <MolWeight> (1,223)
285.2566

>  <Cat> (1,223)
S5297

>  <Name> (1,223)
Vidarabine monohydrate

>  <Synonyms> (1,223)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,223)
DNA/RNA Synthesis

>  <Form> (1,223)
hydrate 

>  <CAS> (1,223)
24356-66-9

>  <URL> (1,223)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/08142017482D

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    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
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    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
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,224)
3801

>  <Formula> (1,224)
C15H26O

>  <MolWeight> (1,224)
222.36634

>  <Cat> (1,224)
S5345

>  <Name> (1,224)
Nerolidol

>  <Synonyms> (1,224)
Peruviol

>  <Target> (1,224)
Others

>  <Form> (1,224)
free base

>  <CAS> (1,224)
7212-44-4

>  <URL> (1,224)
http://selleckchem.com/products/nerolidol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/08142017482D

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    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
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
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  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,225)
3821

>  <Formula> (1,225)
C9H10N2O

>  <MolWeight> (1,225)
162.1885

>  <Cat> (1,225)
S5520

>  <Name> (1,225)
Phenidone

>  <Synonyms> (1,225)
1-phenyl-3-pyrazolidinone

>  <Target> (1,225)
COX,Lipoxygenase

>  <Form> (1,225)
free base

>  <CAS> (1,225)
92-43-3

>  <URL> (1,225)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/08142017482D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    4.4172    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
  7  4  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,226)
3822

>  <Formula> (1,226)
C14H18N2O

>  <MolWeight> (1,226)
230.30552

>  <Cat> (1,226)
S8642

>  <Name> (1,226)
GSK'963

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
NF-¦ÊB,TNF-alpha

>  <Form> (1,226)
free base

>  <CAS> (1,226)
2049868-46-2

>  <URL> (1,226)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/08142017482D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
  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
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M  END
>  <Mol_ID> (1,227)
3823

>  <Formula> (1,227)
C6H4K2NO8V

>  <MolWeight> (1,227)
347.23596

>  <Cat> (1,227)
S8651

>  <Name> (1,227)
bpV (HOpic)

>  <Synonyms> (1,227)
Bisperoxovanadium(HOpic)

>  <Target> (1,227)
PTEN

>  <Form> (1,227)
potassium 

>  <CAS> (1,227)
722494-26-0

>  <URL> (1,227)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/08142017482D

 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
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    1.2124    2.8000    0.0000 S   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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  4 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
3829

>  <Formula> (1,228)
C6H5ClN2O4S

>  <MolWeight> (1,228)
236.6329

>  <Cat> (1,228)
S8728

>  <Name> (1,228)
PK11007

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
p53

>  <Form> (1,228)
free base

>  <CAS> (1,228)
38275-34-2

>  <URL> (1,228)
http://selleckchem.com/products/pk11007.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    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
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    7.4141    0.0000    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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  4  9  1  6  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,229)
3879

>  <Formula> (1,229)
C9H14N3O8P

>  <MolWeight> (1,229)
323.196521

>  <Cat> (1,229)
S5374

>  <Name> (1,229)
5'-Cytidylic acid

>  <Synonyms> (1,229)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,229)
DNA/RNA Synthesis

>  <Form> (1,229)
free base

>  <CAS> (1,229)
63-37-6 

>  <URL> (1,229)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/08142017482D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (1,230)
3885

>  <Formula> (1,230)
C15H10O3

>  <MolWeight> (1,230)
238.2381

>  <Cat> (1,230)
S5380

>  <Name> (1,230)
7-Hydroxyflavone

>  <Synonyms> (1,230)
N/A

>  <Form> (1,230)
free base

>  <CAS> (1,230)
6665-86-7 

>  <URL> (1,230)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/08142017482D

 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> (1,231)
3889

>  <Formula> (1,231)
C9H12N2Na3O15P3

>  <MolWeight> (1,231)
550.086573

>  <Cat> (1,231)
S5384

>  <Name> (1,231)
UTP, Trisodium Salt

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
DNA/RNA Synthesis

>  <Form> (1,231)
Trisodium salt

>  <CAS> (1,231)
19817-92-6 

>  <URL> (1,231)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/08142017482D

 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> (1,232)
3900

>  <Formula> (1,232)
C8H8O3

>  <MolWeight> (1,232)
152.14732

>  <Cat> (1,232)
S5425

>  <Name> (1,232)
Phenylglyoxal hydrate

>  <Synonyms> (1,232)
1-Phenylethanedione hydrate

>  <Target> (1,232)
Dehydrogenase

>  <Form> (1,232)
free base

>  <CAS> (1,232)
1075-06-5

>  <URL> (1,232)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/08142017482D

 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> (1,233)
3912

>  <Formula> (1,233)
C12H9ClO2S

>  <MolWeight> (1,233)
252.71666

>  <Cat> (1,233)
S5438

>  <Name> (1,233)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (1,233)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (1,233)
HDAC

>  <Form> (1,233)
free base

>  <CAS> (1,233)
1623-93-4

>  <URL> (1,233)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/08142017482D

 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> (1,234)
3913

>  <Formula> (1,234)
C8H6BrN

>  <MolWeight> (1,234)
196.04394

>  <Cat> (1,234)
S5439

>  <Name> (1,234)
5-Bromoindole

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
GSK-3

>  <Form> (1,234)
free base

>  <CAS> (1,234)
10075-50-0

>  <URL> (1,234)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/08142017482D

 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> (1,235)
3914

>  <Formula> (1,235)
C20H19NO8S

>  <MolWeight> (1,235)
433.43176

>  <Cat> (1,235)
S5440

>  <Name> (1,235)
Berberine Sulfate

>  <Synonyms> (1,235)
Umbellatine Sulfate

>  <Target> (1,235)
Anti-infection

>  <Form> (1,235)
sulfate 

>  <CAS> (1,235)
633-66-9

>  <URL> (1,235)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/08142017482D

 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> (1,236)
3917

>  <Formula> (1,236)
C21H16N2O9S2

>  <MolWeight> (1,236)
504.48974

>  <Cat> (1,236)
S5445

>  <Name> (1,236)
AMI-1, free acid

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Histone Methyltransferase

>  <Form> (1,236)
free base

>  <CAS> (1,236)
134-47-4

>  <URL> (1,236)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/08142017482D

 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> (1,237)
3918

>  <Formula> (1,237)
C11H12O4

>  <MolWeight> (1,237)
208.21058

>  <Cat> (1,237)
S5451

>  <Name> (1,237)
Ferulic acid methyl ester

>  <Synonyms> (1,237)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,237)
Immunology & Inflammation related

>  <Form> (1,237)
free base

>  <CAS> (1,237)
149567

>  <URL> (1,237)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 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
 18 25  1  0  0  0  0
 18 26  1  6  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  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
3920

>  <Formula> (1,238)
C21H20O12

>  <MolWeight> (1,238)
464.3763

>  <Cat> (1,238)
S5453

>  <Name> (1,238)
Hyperoside

>  <Synonyms> (1,238)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
482-36-0

>  <URL> (1,238)
http://selleckchem.com/products/hyperoside.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/08142017482D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   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
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    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
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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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
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
3924

>  <Formula> (1,239)
C22H26O11

>  <MolWeight> (1,239)
466.43524

>  <Cat> (1,239)
S5457

>  <Name> (1,239)
Curculigoside

>  <Synonyms> (1,239)
Curculigoside A

>  <Target> (1,239)
Immunology & Inflammation related

>  <Form> (1,239)
free base

>  <CAS> (1,239)
85643-19-2

>  <URL> (1,239)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/08142017482D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  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
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (1,240)
3925

>  <Formula> (1,240)
C29H36O15

>  <MolWeight> (1,240)
624.58714

>  <Cat> (1,240)
S5458

>  <Name> (1,240)
Verbascoside

>  <Synonyms> (1,240)
Acteoside, Kusaginin

>  <Target> (1,240)
Immunology & Inflammation related

>  <Form> (1,240)
free base

>  <CAS> (1,240)
61276-17-3

>  <URL> (1,240)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/08142017482D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.2666    6.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    5.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    4.1955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6917    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    3.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2666    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000    5.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    7.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    9.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000    4.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6917    2.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2666    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    1.3952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9000    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1084    3.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1086    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319    3.5017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3195    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5337    2.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7403    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3221    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7420    1.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  6  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 32 18  1  1  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (1,241)
3927

>  <Formula> (1,241)
C27H30O14

>  <MolWeight> (1,241)
578.5187

>  <Cat> (1,241)
S5460

>  <Name> (1,241)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (1,241)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (1,241)
Others

>  <Form> (1,241)
free base

>  <CAS> (1,241)
64820-99-1

>  <URL> (1,241)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/08142017482D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    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
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  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 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 16 20  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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
3931

>  <Formula> (1,242)
C20H16O5

>  <MolWeight> (1,242)
336.33804

>  <Cat> (1,242)
S5464

>  <Name> (1,242)
Psoralidin

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Estrogen/progestogen Receptor

>  <Form> (1,242)
free base

>  <CAS> (1,242)
18642-23-4

>  <URL> (1,242)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/08142017482D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
3932

>  <Formula> (1,243)
C17H26O11

>  <MolWeight> (1,243)
406.38174

>  <Cat> (1,243)
S5465

>  <Name> (1,243)
Morroniside

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Others

>  <Form> (1,243)
free base

>  <CAS> (1,243)
25406-64-8

>  <URL> (1,243)
http://selleckchem.com/products/morroniside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/08142017482D

 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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M  END
>  <Mol_ID> (1,244)
3948

>  <Formula> (1,244)
C14H8O9

>  <MolWeight> (1,244)
320.20792

>  <Cat> (1,244)
S5516

>  <Name> (1,244)
Ellagic Acid hydrate

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Casein Kinase

>  <Form> (1,244)
monohydrate 

>  <CAS> (1,244)
 314041-08-2

>  <URL> (1,244)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5529 Galangin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,245)
3958

>  <Formula> (1,245)
C15H10O5

>  <MolWeight> (1,245)
270.2369

>  <Cat> (1,245)
S5529

>  <Name> (1,245)
Galangin

>  <Synonyms> (1,245)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,245)
P450 (e.g. CYP17)

>  <Form> (1,245)
free base

>  <CAS> (1,245)
548-83-4

>  <URL> (1,245)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/08142017482D

  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
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M  END
>  <Mol_ID> (1,246)
3965

>  <Formula> (1,246)
C3H7NO3

>  <MolWeight> (1,246)
105.09258

>  <Cat> (1,246)
S5545

>  <Name> (1,246)
DL-Serine

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
PKM

>  <CAS> (1,246)
302-84-1

>  <URL> (1,246)
http://selleckchem.com/products/dl-serine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,247)
3969

>  <Formula> (1,247)
C24H26N4O5S

>  <MolWeight> (1,247)
482.55204

>  <Cat> (1,247)
S5552

>  <Name> (1,247)
Amenamevir

>  <Synonyms> (1,247)
ASP2151

>  <Form> (1,247)
free base

>  <CAS> (1,247)
841301-32-4

>  <URL> (1,247)
http://selleckchem.com/products/amenamevir.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/08142017482D

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    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,248)
3990

>  <Formula> (1,248)
C9H14ClN3O5

>  <MolWeight> (1,248)
279.67756

>  <Cat> (1,248)
S5582

>  <Name> (1,248)
Cytarabine hydrochloride

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
DNA/RNA Synthesis

>  <Form> (1,248)
hydrochloride 

>  <CAS> (1,248)
69-74-9

>  <URL> (1,248)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5590 Camphene.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,249)
3997

>  <Formula> (1,249)
C10H16

>  <MolWeight> (1,249)
136.23404

>  <Cat> (1,249)
S5590

>  <Name> (1,249)
Camphene

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Others

>  <Form> (1,249)
free base

>  <CAS> (1,249)
79-92-5

>  <URL> (1,249)
http://selleckchem.com/products/camphene.html

$$$$
UM-164.cdx
csChFnd80/08142017482D

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UM-164

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Src,p38 MAPK

>  <Form> (1,250)
free base

>  <CAS> (1,250)
903564-48-7

>  <URL> (1,250)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/08142017482D

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>  <Mol_ID> (1,251)
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>  <Formula> (1,251)
C21H24O6

>  <MolWeight> (1,251)
372.41166

>  <Cat> (1,251)
S3917

>  <Name> (1,251)
Tetrahydrocurcumin

>  <Synonyms> (1,251)
Tetrahydrodiferuloylmethane

>  <Target> (1,251)
others

>  <CAS> (1,251)
36062-04-1

>  <URL> (1,251)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,252)
4017

>  <Formula> (1,252)
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>  <MolWeight> (1,252)
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>  <Cat> (1,252)
S3934

>  <Name> (1,252)
Acetyl Resveratrol

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
Sirt12

>  <Form> (1,252)
free base

>  <CAS> (1,252)
42206-94-0

>  <URL> (1,252)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/08142017482D

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>  <Formula> (1,253)
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>  <MolWeight> (1,253)
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>  <Cat> (1,253)
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>  <Name> (1,253)
Pterostilbene

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
autophagy

>  <Form> (1,253)
free base

>  <CAS> (1,253)
537-42-8

>  <URL> (1,253)
http://selleckchem.com/products/.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,254)
4042

>  <Formula> (1,254)
C14H19NO

>  <MolWeight> (1,254)
217.30676

>  <Cat> (1,254)
S5369

>  <Name> (1,254)
Ethoxyquin

>  <Form> (1,254)
free base

>  <CAS> (1,254)
91-53-2

$$$$
S5388 Betrixaban.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,255)
4044

>  <Formula> (1,255)
C23H22ClN5O3

>  <MolWeight> (1,255)
451.90548

>  <Cat> (1,255)
S5388

>  <Name> (1,255)
Betrixaban

>  <Synonyms> (1,255)
PRT054021

>  <Target> (1,255)
factor Xa(fXa)

>  <Form> (1,255)
free base

>  <CAS> (1,255)
330942-05-7

>  <URL> (1,255)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,256)
4045

>  <Formula> (1,256)
C27H26ClN5O7

>  <MolWeight> (1,256)
567.97764

>  <Cat> (1,256)
S5389

>  <Name> (1,256)
Betrixaban maleate

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
factor Xa?(fXa)

>  <Form> (1,256)
maleate

>  <CAS> (1,256)
936539-80-9

>  <URL> (1,256)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/08142017482D

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Saikosaponin A

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
NF-¦ÊB

>  <Form> (1,257)
free base

>  <CAS> (1,257)
20736-09-8

>  <URL> (1,257)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,258)
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>  <MolWeight> (1,258)
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S5394

>  <Name> (1,258)
 Tizoxanide

>  <Target> (1,258)
HCV Protease

>  <Form> (1,258)
free base

>  <CAS> (1,258)
173903-47-4

>  <URL> (1,258)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,259)
4062

>  <Formula> (1,259)
C44H44CaN2O8S4

>  <MolWeight> (1,259)
897.16676

>  <Cat> (1,259)
S5712

>  <Name> (1,259)
Zofenopril calcium

>  <Form> (1,259)
calcium salt

>  <CAS> (1,259)
81938-43-4 

$$$$
S5623 Bedaquiline.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,260)
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>  <Formula> (1,260)
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>  <MolWeight> (1,260)
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>  <Cat> (1,260)
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>  <Name> (1,260)
Bedaquiline

>  <Synonyms> (1,260)
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>  <Target> (1,260)
tuberculosis

>  <Form> (1,260)
free base

>  <CAS> (1,260)
843663-66-1

>  <URL> (1,260)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,261)
4086

>  <Formula> (1,261)
C9H10O5

>  <MolWeight> (1,261)
198.1727

>  <Cat> (1,261)
S5550

>  <Name> (1,261)
Ethyl gallate

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
NF-¦ÊB

>  <CAS> (1,261)
831-61-8

>  <URL> (1,261)
http://selleckchem.com/products/.html

$$$$
Edoxaban.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,262)
4106

>  <Formula> (1,262)
C31H40ClN7O8S2

>  <MolWeight> (1,262)
738.2744

>  <Cat> (1,262)
S7280

>  <Name> (1,262)
Edoxaban

>  <Synonyms> (1,262)
DU-176b

>  <Target> (1,262)
Factor Xa

>  <Form> (1,262)
Tosylate hydrate

>  <CAS> (1,262)
1229194-11-9

>  <URL> (1,262)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/08142017482D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
4107

>  <Formula> (1,263)
C7H8O2

>  <MolWeight> (1,263)
124.13722

>  <Cat> (1,263)
S9329

>  <Name> (1,263)
Orcinol

>  <Target> (1,263)
Others

>  <CAS> (1,263)
504-15-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/08142017482D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,264)
4118

>  <Formula> (1,264)
C8H6N2O

>  <MolWeight> (1,264)
146.14604

>  <Cat> (1,264)
S9360

>  <Name> (1,264)
4-Hydroxyquinazoline

>  <Form> (1,264)
free base

>  <CAS> (1,264)
491-36-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/08142017482D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,265)
4129

>  <Formula> (1,265)
C15H24N2O2

>  <MolWeight> (1,265)
264.36326

>  <Cat> (1,265)
S9384

>  <Name> (1,265)
Sophocarpine Monohydrate

>  <Form> (1,265)
free base

>  <CAS> (1,265)
 145572-44-7

$$$$
S9397 Alliin.cdx
csChFnd80/08142017482D

 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
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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
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  1  5  2  0  0  0  0
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M  END
>  <Mol_ID> (1,266)
4135

>  <Formula> (1,266)
C6H11NO3S

>  <MolWeight> (1,266)
177.22144

>  <Cat> (1,266)
S9397

>  <Name> (1,266)
Alliin

>  <CAS> (1,266)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/08142017482D

 67 72  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  1  0  0  0  0
  1 16  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 29  1  0  0  0  0
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 23 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 36 42  1  0  0  0  0
 35 43  1  0  0  0  0
  3 40  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 45 50  2  0  0  0  0
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 49 53  1  0  0  0  0
 48 54  1  0  0  0  0
 47 55  1  0  0  0  0
  4 52  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 57 62  2  0  0  0  0
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 56 64  1  0  0  0  0
 61 65  1  0  0  0  0
 60 66  1  0  0  0  0
 59 67  1  0  0  0  0
  7 64  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
4137

>  <Formula> (1,267)
C41H32O26

>  <MolWeight> (1,267)
940.67718

>  <Cat> (1,267)
S9399

>  <Name> (1,267)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (1,267)
free base

>  <CAS> (1,267)
14937-32-7

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/08142017482D

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 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
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 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
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 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
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 17 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,268)
4139

>  <Formula> (1,268)
C34H42O19

>  <MolWeight> (1,268)
754.68588

>  <Cat> (1,268)
S9401

>  <Name> (1,268)
 3,6'-Disinapoyl sucrose

>  <Form> (1,268)
free base

>  <CAS> (1,268)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/08142017482D

 48 53  0  0  0  0  0  0  0  0999 V2000
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$$$$
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4145

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Angoroside C

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free base

>  <CAS> (1,270)
115909-22-3

$$$$
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Liensinine

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free base

>  <CAS> (1,271)
2586-96-1

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604-80-8

$$$$
S9428 Brazilin.cdx
csChFnd80/08142017482D

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474-07-7

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/08142017482D

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free base

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22910-60-7

$$$$
S9434 8-Gingerol.cdx
csChFnd80/08142017482D

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23513-08-8

$$$$
S9437 Echinatin.cdx
csChFnd80/08142017482D

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34221-41-5

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/08142017482D

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$$$$
S9441 Sibiricose A5.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,281)
4175

>  <Formula> (1,281)
C22H30O14

>  <MolWeight> (1,281)
518.4652

>  <Cat> (1,281)
S9441

>  <Name> (1,281)
Sibiricose A5

>  <Form> (1,281)
free base

>  <CAS> (1,281)
107912-97-0

$$$$

csChFnd80/08142017482D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,282)
4184

>  <Formula> (1,282)
C11H12O3

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192.21118

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S5834

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p-Coumaric acid ethyl ester

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Immunology & Inflamm

>  <Form> (1,282)
ethyl ester

>  <CAS> (1,282)
7362-39-2

>  <URL> (1,282)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/08142017482D

 16 16  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,283)
4191

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C11H14ClNO3

>  <MolWeight> (1,283)
243.68676

>  <Cat> (1,283)
S5841

>  <Name> (1,283)
DKM 2-93

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
E1 Activating

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
65836-72-8

>  <URL> (1,283)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/08142017482D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,284)
4192

>  <Formula> (1,284)
C26H37N5O2

>  <MolWeight> (1,284)
451.60428

>  <Cat> (1,284)
S5842

>  <Name> (1,284)
Cabergoline

>  <Synonyms> (1,284)
FCE-21336

>  <Target> (1,284)
Dopamine Receptor

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
81409-90-7

>  <URL> (1,284)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/08142017482D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,285)
4213

>  <Formula> (1,285)
C6H6Br6

>  <MolWeight> (1,285)
557.53584

>  <Cat> (1,285)
S5902

>  <Name> (1,285)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,285)
NSC7908

>  <Target> (1,285)
JAK

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
1837-91-8

>  <URL> (1,285)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,286)
4214

>  <Formula> (1,286)
C16H15N3O3

>  <MolWeight> (1,286)
297.3086

>  <Cat> (1,286)
S5903

>  <Name> (1,286)
JANEX-1

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WHI-P131

>  <Target> (1,286)
JAK

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Free Base

>  <CAS> (1,286)
202475-60-3

>  <URL> (1,286)
http://www.selleckchem.com/products/janex-1.html

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csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,287)
4215

>  <Formula> (1,287)
C16H13Br2N3O3

>  <MolWeight> (1,287)
455.10072

>  <Cat> (1,287)
S5904

>  <Name> (1,287)
WHI-P97

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
JAK

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
211555-05-4

>  <URL> (1,287)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/08142017482D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,288)
4216

>  <Formula> (1,288)
C8H16N2O4

>  <MolWeight> (1,288)
204.22364

>  <Cat> (1,288)
S5905

>  <Name> (1,288)
Suberohydroxamic acid

>  <Synonyms> (1,288)
suberic bishydroxamic acid

>  <Target> (1,288)
HDAC

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
38937-66-5

>  <URL> (1,288)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,289)
4220

>  <Formula> (1,289)
C19H25N7O2

>  <MolWeight> (1,289)
383.4475

>  <Cat> (1,289)
S5909

>  <Name> (1,289)
Anagliptin

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
DPP-4

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
739366-20-2

>  <URL> (1,289)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/08142017482D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,290)
4222

>  <Formula> (1,290)
C21H16N2O2S

>  <MolWeight> (1,290)
360.42894

>  <Cat> (1,290)
S5913

>  <Name> (1,290)
Cambinol

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
TNF-alpha

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
14513-15-6

>  <URL> (1,290)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/08142017482D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,291)
4223

>  <Formula> (1,291)
C19H21BrN2O3S

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AK 7

>  <Synonyms> (1,291)
N/A

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Sirtuin

>  <Form> (1,291)
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>  <CAS> (1,291)
420831-40-9

>  <URL> (1,291)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/08142017482D

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394.46684

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S5916

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GSK 5959

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Epigenetic Reader Do

>  <Form> (1,292)
Free Base

>  <CAS> (1,292)
901245-65-6

>  <URL> (1,292)
http://www.selleckchem.com/products/gsk-5959.html

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csChFnd80/08142017482D

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C22H23N5O2

>  <MolWeight> (1,293)
389.45032

>  <Cat> (1,293)
S5917

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>  <Synonyms> (1,293)
GLPG0778, GSK2586184

>  <Target> (1,293)
JAK

>  <Form> (1,293)
Free Base

>  <CAS> (1,293)
1206163-45-2

>  <URL> (1,293)
http://www.selleckchem.com/products/solcitinib.html

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4227

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C22H15FN4O2S

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Sirtuin

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Free Base

>  <CAS> (1,294)
374922-43-7

>  <URL> (1,294)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/08142017482D

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Autophagy

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1370032-19-1

>  <URL> (1,295)
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HIF

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1672665-49-4

>  <URL> (1,297)
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N/A

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Epigenetic Reader Do

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Free Base

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18228-17-6

>  <URL> (1,298)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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1362850-20-1

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M  END
>  <Mol_ID> (1,301)
4255

>  <Formula> (1,301)
C24H18ClN3O3

>  <MolWeight> (1,301)
431.87102

>  <Cat> (1,301)
S8654

>  <Name> (1,301)
ex229 (compound 991)

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
AMPK

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
1219739-36-2

>  <URL> (1,301)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/08142017482D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,302)
4259

>  <Formula> (1,302)
C34H48N4O4

>  <MolWeight> (1,302)
576.76932

>  <Cat> (1,302)
S8702

>  <Name> (1,302)
EBI-2511

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
EZH1/2

>  <Form> (1,302)
Free Base

>  <CAS> (1,302)
2098546-05-3

>  <URL> (1,302)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/08142017482D

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>  <Mol_ID> (1,303)
4260

>  <Formula> (1,303)
C20H21N3O5S

>  <MolWeight> (1,303)
415.46284

>  <Cat> (1,303)
S8714

>  <Name> (1,303)
INCB057643

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Epigenetic Reader Do

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
1820889-23-3

>  <URL> (1,303)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/08142017482D

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2138861-99-9

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CDK

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1414943-88-6

>  <URL> (1,305)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

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PI3K

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1225037-39-7

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M  END
>  <Mol_ID> (1,308)
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>  <Formula> (1,308)
C22H18N4

>  <MolWeight> (1,308)
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>  <Cat> (1,308)
S8749

>  <Name> (1,308)
MBQ-167

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Rho

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
2097938-73-1

>  <URL> (1,308)
http://www.selleckchem.com/products/mbq-167.html

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csChFnd80/08142017482D

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>  <Mol_ID> (1,309)
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>  <Formula> (1,309)
C21H25F3N6O2

>  <MolWeight> (1,309)
450.4574096

>  <Cat> (1,309)
S8752

>  <Name> (1,309)
leniolisib(CDZ 173)

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
PI3K

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
1354690-24-6

>  <URL> (1,309)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/08142017482D

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4276

>  <Formula> (1,310)
C29H24FN7O

>  <MolWeight> (1,310)
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>  <Cat> (1,310)
S8761

>  <Name> (1,310)
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>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Wnt/beta-catenin

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1467093-03-3

>  <URL> (1,310)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/08142017482D

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4277

>  <Formula> (1,311)
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>  <MolWeight> (1,311)
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>  <Cat> (1,311)
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>  <Name> (1,311)
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>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Epigenetic Reader Do

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
2229039-45-4

>  <URL> (1,311)
http://www.selleckchem.com/products/zl0420.html

$$$$

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Autophagy

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1807988-47-1

>  <URL> (1,312)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/08142017482D

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368.51238

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>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
HIF

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
1429054-28-3

>  <URL> (1,313)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/08142017482D

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>  <MolWeight> (1,314)
545.62126

>  <Cat> (1,314)
S9015

>  <Name> (1,314)
Homoharringtonine

>  <CAS> (1,314)
26833-87-4

$$$$
S9026 Hastatoside.cdx
csChFnd80/08142017482D

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>  <Formula> (1,315)
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>  <MolWeight> (1,315)
404.36586

>  <Cat> (1,315)
S9026

>  <Name> (1,315)
Hastatoside

>  <Form> (1,315)
free base

>  <CAS> (1,315)
50816-24-5

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/08142017482D

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 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
4292

>  <Formula> (1,316)
C38H46O8

>  <MolWeight> (1,316)
630.76704

>  <Cat> (1,316)
S9031

>  <Name> (1,316)
Gambogenic acid

>  <Form> (1,316)
free base

>  <CAS> (1,316)
173932-75-7

$$$$

csChFnd80/08142017482D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,317)
4293

>  <Formula> (1,317)
C22H36O3

>  <MolWeight> (1,317)
348.51944

>  <Cat> (1,317)
S9033

>  <Name> (1,317)
Incensole acetate

>  <Form> (1,317)
free base

>  <CAS> (1,317)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,318)
4294

>  <Formula> (1,318)
C25H24O12

>  <MolWeight> (1,318)
516.45086

>  <Cat> (1,318)
S9034

>  <Name> (1,318)
Isochlorogenic acid C

>  <Form> (1,318)
free base

>  <CAS> (1,318)
57378-72-0

$$$$
S9043 6-Shogaol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,319)
4296

>  <Formula> (1,319)
C17H24O3

>  <MolWeight> (1,319)
276.37066

>  <Cat> (1,319)
S9043

>  <Name> (1,319)
6-Shogaol

>  <Form> (1,319)
free base

>  <CAS> (1,319)
555-66-8

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,320)
4298

>  <Formula> (1,320)
C15H14O7

>  <MolWeight> (1,320)
306.26746

>  <Cat> (1,320)
S9048

>  <Name> (1,320)
(+)-Gallocatechin

>  <Form> (1,320)
free base

>  <CAS> (1,320)
970-73-0

$$$$
S9050 Boldine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,321)
4300

>  <Formula> (1,321)
C19H21NO4

>  <MolWeight> (1,321)
327.37434

>  <Cat> (1,321)
S9050

>  <Name> (1,321)
Boldine

>  <Form> (1,321)
free base

>  <CAS> (1,321)
476-70-0

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/08142017482D

 36 38  0  0  0  0  0  0  0  0999 V2000
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 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
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 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
  7  9  1  0  0  0  0
 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,322)
4305

>  <Formula> (1,322)
C26H22O10

>  <MolWeight> (1,322)
494.44688

>  <Cat> (1,322)
S9055

>  <Name> (1,322)
Salvianolic acid A

>  <Form> (1,322)
free base

>  <CAS> (1,322)
96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/08142017482D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,323)
4307

>  <Formula> (1,323)
C10H16KNO9S2

>  <MolWeight> (1,323)
397.46364

>  <Cat> (1,323)
S9057

>  <Name> (1,323)
Sinigrin

>  <Form> (1,323)
free base

>  <CAS> (1,323)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,324)
4311

>  <Formula> (1,324)
C27H32O16

>  <MolWeight> (1,324)
612.53338

>  <Cat> (1,324)
S9061

>  <Name> (1,324)
Hydroxy safflor yellow A

>  <Form> (1,324)
free base

>  <CAS> (1,324)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/08142017482D

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M  END
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S9084

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Rhoifolin

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free base

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17306-46-6

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/08142017482D

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4337

>  <Formula> (1,331)
C22H22O10

>  <MolWeight> (1,331)
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>  <Cat> (1,331)
S9088

>  <Name> (1,331)
Calycosin-7-O-beta-D-glucoside

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free base

>  <CAS> (1,331)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,332)
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>  <Formula> (1,332)
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>  <Cat> (1,332)
S9089

>  <Name> (1,332)
Magnoflorine

>  <Form> (1,332)
free base

>  <CAS> (1,332)
88273

$$$$
S9091 10-Gingerol.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,333)
4340

>  <Formula> (1,333)
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>  <MolWeight> (1,333)
350.49226

>  <Cat> (1,333)
S9091

>  <Name> (1,333)
10-Gingerol

>  <Form> (1,333)
free base

>  <CAS> (1,333)
23513-15-7

$$$$
S9094 Pogostone.cdx
csChFnd80/08142017482D

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482-38-2

$$$$
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Polyphyllin I

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free base

>  <CAS> (1,343)
50773-41-6

$$$$
S9120 Scutellarein.cdx
csChFnd80/08142017482D

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>  <MolWeight> (1,344)
286.2363

>  <Cat> (1,344)
S9120

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Scutellarein

>  <CAS> (1,344)
529-53-3

$$$$
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M  END
>  <Mol_ID> (1,349)
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C16H18O9

>  <MolWeight> (1,349)
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>  <Cat> (1,349)
S9136

>  <Name> (1,349)
Neochlorogenic acid

>  <Form> (1,349)
free base

>  <CAS> (1,349)
906-33-2

$$$$
S9146 Anwuligan.cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,350)
4385

>  <Formula> (1,350)
C20H24O4

>  <MolWeight> (1,350)
328.40216

>  <Cat> (1,350)
S9146

>  <Name> (1,350)
Anwuligan

>  <Form> (1,350)
free base

>  <CAS> (1,350)
107534-93-0

$$$$
S9152 Epiberberine.cdx
csChFnd80/08142017482D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,351)
4390

>  <Formula> (1,351)
C20H18NO4+

>  <MolWeight> (1,351)
336.36122

>  <Cat> (1,351)
S9152

>  <Name> (1,351)
Epiberberine

>  <Form> (1,351)
free base

>  <CAS> (1,351)
1816598

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/08142017482D

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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,352)
4393

>  <Formula> (1,352)
C17H14O7

>  <MolWeight> (1,352)
330.28886

>  <Cat> (1,352)
S9155

>  <Name> (1,352)
Aurantio-obtusin

>  <Form> (1,352)
free base

>  <CAS> (1,352)
67979-25-3

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,353)
4398

>  <Formula> (1,353)
C15H14O4

>  <MolWeight> (1,353)
258.26926

>  <Cat> (1,353)
S9163

>  <Name> (1,353)
Rhapontigenin

>  <Form> (1,353)
free base

>  <CAS> (1,353)
500-65-2

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/08142017482D

 15 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,354)
4407

>  <Formula> (1,354)
C11H6O4

>  <MolWeight> (1,354)
202.16294

>  <Cat> (1,354)
S9174

>  <Name> (1,354)
Xanthotoxol

>  <Form> (1,354)
free base

>  <CAS> (1,354)
2009-24-7

$$$$
S9178 Sinapine thiocyanate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,355)
4409

>  <Formula> (1,355)
C17H24N2O5S

>  <MolWeight> (1,355)
368.44786

>  <Cat> (1,355)
S9178

>  <Name> (1,355)
Sinapine thiocyanate

>  <Form> (1,355)
free base

>  <CAS> (1,355)
7431-77-8

$$$$
S9184 Forsythoside B.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,356)
4415

>  <Formula> (1,356)
C34H44O19

>  <MolWeight> (1,356)
756.70176

>  <Cat> (1,356)
S9184

>  <Name> (1,356)
Forsythoside B

>  <Form> (1,356)
free base

>  <CAS> (1,356)
81525-13-5

$$$$
S9189 Oroxin A.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,357)
4419

>  <Formula> (1,357)
C21H20O10

>  <MolWeight> (1,357)
432.3775

>  <Cat> (1,357)
S9189

>  <Name> (1,357)
Oroxin A

>  <Form> (1,357)
free base

>  <CAS> (1,357)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/08142017482D

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114482-86-9

$$$$
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Vitexin

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free base

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3681-93-4

$$$$
S9211 Eriocitrin.cdx
csChFnd80/08142017482D

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>  <Cat> (1,360)
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free base

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13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/08142017482D

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free base

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458-36-6

$$$$
S9225 Santalol.cdx
csChFnd80/08142017482D

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free base

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11031-45-1

$$$$
S9228 Schisandrin C.cdx
csChFnd80/08142017482D

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20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/08142017482D

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4460

>  <Formula> (1,368)
C21H20O11

>  <MolWeight> (1,368)
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>  <Cat> (1,368)
S9248

>  <Name> (1,368)
Homoorientin

>  <CAS> (1,368)
4261-42-1

$$$$
S9250 Isosilybin.cdx
csChFnd80/08142017482D

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>  <MolWeight> (1,369)
482.43618

>  <Cat> (1,369)
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Isosilybin

>  <Form> (1,369)
free base

>  <CAS> (1,369)
72581-71-6

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,370)
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>  <Formula> (1,370)
C27H22O12

>  <MolWeight> (1,370)
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>  <Cat> (1,370)
S9259

>  <Name> (1,370)
Lithospermic acid

>  <Form> (1,370)
free base

>  <CAS> (1,370)
28831-65-4

$$$$
S9272 Koumine.cdx
csChFnd80/08142017482D

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    7.2507    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    3.4930    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8333    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2499    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2405    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1033    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0316    2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 11 14  2  0  0  0  0
  2  3  1  0  0  0  0
  9 18  1  1  0  0  0
  7  2  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  5 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  2 21  1  6  0  0  0
 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
4477

>  <Formula> (1,371)
C20H22N2O

>  <MolWeight> (1,371)
306.40148

>  <Cat> (1,371)
S9272

>  <Name> (1,371)
Koumine

>  <Form> (1,371)
free base

>  <CAS> (1,371)
1358-76-5

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/08142017482D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    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
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,372)
4478

>  <Formula> (1,372)
C25H24O12

>  <MolWeight> (1,372)
516.45086

>  <Cat> (1,372)
S9274

>  <Name> (1,372)
Isochlorogenic acid B

>  <Form> (1,372)
free base

>  <CAS> (1,372)
14534-61-3

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/08142017482D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
4484

>  <Formula> (1,373)
C20H18O5

>  <MolWeight> (1,373)
338.35392

>  <Cat> (1,373)
S9280

>  <Name> (1,373)
Demethoxycurcumin

>  <Form> (1,373)
free base

>  <CAS> (1,373)
22608-11-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/08142017482D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
4486

>  <Formula> (1,374)
C25H24O12

>  <MolWeight> (1,374)
516.45086

>  <Cat> (1,374)
S9282

>  <Name> (1,374)
Isochlorogenic acid A

>  <Form> (1,374)
free base

>  <CAS> (1,374)
2450-53-5

$$$$
S9284 Aloesin.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,380)
4501

>  <Formula> (1,380)
C36H62O9

>  <MolWeight> (1,380)
638.87208

>  <Cat> (1,380)
S9299

>  <Name> (1,380)
Ginsenoside F1

>  <Form> (1,380)
free base

>  <CAS> (1,380)
53963-43-2

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/08142017482D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,381)
4509

>  <Formula> (1,381)
C21H21ClO11

>  <MolWeight> (1,381)
484.83784

>  <Cat> (1,381)
S9312

>  <Name> (1,381)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,381)
free base

>  <CAS> (1,381)
7084-24-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,382)
4512

>  <Formula> (1,382)
C21H22O7

>  <MolWeight> (1,382)
386.39518

>  <Cat> (1,382)
S9315

>  <Name> (1,382)
Praeruptorin A

>  <Form> (1,382)
free base

>  <CAS> (1,382)
73069-25-7

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,383)
4514

>  <Formula> (1,383)
C36H62O9

>  <MolWeight> (1,383)
638.87208

>  <Cat> (1,383)
S9318

>  <Name> (1,383)
(20R)-Ginsenoside Rh1

>  <Form> (1,383)
free base

>  <CAS> (1,383)
80952-71-2

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,384)
4515

>  <Formula> (1,384)
C16H18O9

>  <MolWeight> (1,384)
354.30872

>  <Cat> (1,384)
S9319

>  <Name> (1,384)
Cryptochlorogenic acid

>  <Form> (1,384)
free base

>  <CAS> (1,384)
905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,385)
4518

>  <Formula> (1,385)
C28H32O15

>  <MolWeight> (1,385)
608.54468

>  <Cat> (1,385)
S9322

>  <Name> (1,385)
Neodiosmin

>  <Form> (1,385)
free base

>  <CAS> (1,385)
38665-01-9

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,386)
4543

>  <Formula> (1,386)
C7H8O2

>  <MolWeight> (1,386)
124.13722

>  <Cat> (1,386)
S5616

>  <Name> (1,386)
4-Methylcatechol

>  <Target> (1,386)
Others

>  <Form> (1,386)
free base

>  <CAS> (1,386)
452-86-8

>  <URL> (1,386)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,387)
4548

>  <Formula> (1,387)
C13H19NO4

>  <MolWeight> (1,387)
253.29426

>  <Cat> (1,387)
S5221

>  <Name> (1,387)
Diludine

>  <Target> (1,387)
Others

>  <CAS> (1,387)
1149-23-1

>  <URL> (1,387)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,388)
4572

>  <Formula> (1,388)
C10H14O2

>  <MolWeight> (1,388)
166.21696

>  <Cat> (1,388)
S4997

>  <Name> (1,388)
4-Butylresorcinol

>  <Target> (1,388)
Tyrosinase

>  <CAS> (1,388)
18979-61-8

>  <URL> (1,388)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/08142017482D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Name> (1,389)
Metyrapone

>  <Target> (1,389)
"Cytochrome P450
Autophagy"

>  <Form> (1,389)
free base

>  <CAS> (1,389)
54-36-4

>  <URL> (1,389)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,390)
4574

>  <Formula> (1,390)
C27H30O6

>  <MolWeight> (1,390)
450.5235

>  <Cat> (1,390)
S5450

>  <Name> (1,390)
Sofalcone

>  <Target> (1,390)
Autophagy

>  <Form> (1,390)
free base

>  <CAS> (1,390)
64506-49-6

>  <URL> (1,390)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,391)
4598

>  <Formula> (1,391)
C28H31ClN2O3

>  <MolWeight> (1,391)
479.01034

>  <Cat> (1,391)
S5641

>  <Name> (1,391)
Rhodamine B

>  <Target> (1,391)
Others

>  <CAS> (1,391)
81-88-9

>  <URL> (1,391)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,392)
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>  <Formula> (1,392)
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>  <MolWeight> (1,392)
336.36122

>  <Cat> (1,392)
S9046

>  <Name> (1,392)
Berberine

>  <Form> (1,392)
free base

>  <CAS> (1,392)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,393)
4600

>  <Formula> (1,393)
C14H22ClN3O5

>  <MolWeight> (1,393)
347.79458

>  <Cat> (1,393)
S9047

>  <Name> (1,393)
Leonurine Hydrochloride

>  <Form> (1,393)
free base

>  <CAS> (1,393)
24735-18-0

$$$$
S9038 Calycosin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,394)
4602

>  <Formula> (1,394)
C16H12O5

>  <MolWeight> (1,394)
284.26348

>  <Cat> (1,394)
S9038

>  <Name> (1,394)
Calycosin

>  <Form> (1,394)
free base

>  <CAS> (1,394)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,395)
4603

>  <Formula> (1,395)
C30H48O4

>  <MolWeight> (1,395)
472.69972

>  <Cat> (1,395)
S9041

>  <Name> (1,395)
Corosolic acid

>  <Form> (1,395)
free base

>  <CAS> (1,395)
4547-24-4

$$$$
S9032 Sanguinarine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,396)
4608

>  <Formula> (1,396)
C20H14NO4+

>  <MolWeight> (1,396)
332.32946

>  <Cat> (1,396)
S9032

>  <Name> (1,396)
Sanguinarine

>  <Form> (1,396)
free base

>  <CAS> (1,396)
2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/08142017482D

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$$$$
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>  <Cat> (1,398)
S9042

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Wedelolactone

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free base

>  <CAS> (1,398)
524-12-9

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
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>  <Formula> (1,399)
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>  <MolWeight> (1,399)
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>  <Cat> (1,399)
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>  <Name> (1,399)
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>  <Form> (1,399)
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>  <CAS> (1,399)
38243-03-7

$$$$
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free base

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14197-60-5

$$$$
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csChFnd80/08142017482D

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Maslinic acid

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free base

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4373-41-5

$$$$
S9344 DL-Methionine.cdx
csChFnd80/08142017482D

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DL-Methionine

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free base

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59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/08142017482D

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1034-01-1

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GI254023X.cdx
csChFnd80/08142017482D

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260264-93-5

>  <URL> (1,404)
http://selleckchem.com/products/gi254023x.html

$$$$
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M  END
>  <Mol_ID> (1,405)
4675

>  <Formula> (1,405)
C49H55N9O7

>  <MolWeight> (1,405)
882.0171

>  <Cat> (1,405)
S5652

>  <Name> (1,405)
Elbasvir

>  <Synonyms> (1,405)
MK8742

>  <Target> (1,405)
HCV Protease

>  <Form> (1,405)
free base

>  <CAS> (1,405)
1370468-36-2

>  <URL> (1,405)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,406)
4694

>  <Formula> (1,406)
C20H21N3O2

>  <MolWeight> (1,406)
335.39964

>  <Cat> (1,406)
S8049

>  <Name> (1,406)
Tubastatin A

>  <Target> (1,406)
others

>  <CAS> (1,406)
1252003-15-8

>  <URL> (1,406)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/08142017482D

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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,407)
4725

>  <Formula> (1,407)
C6H10O6

>  <MolWeight> (1,407)
178.14

>  <Cat> (1,407)
S4676

>  <Name> (1,407)
Gluconolactone

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Others

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
90-80-2

>  <URL> (1,407)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/08142017482D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,408)
4728

>  <Formula> (1,408)
C4H7NO2S

>  <MolWeight> (1,408)
133.16888

>  <Cat> (1,408)
S4993

>  <Name> (1,408)
Timonacic

>  <Synonyms> (1,408)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (1,408)
Others

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
444-27-9

>  <URL> (1,408)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,409)
4730

>  <Formula> (1,409)
C29H37N7O5S

>  <MolWeight> (1,409)
595.71298

>  <Cat> (1,409)
S5078

>  <Name> (1,409)
Osimertinib mesylate

>  <Synonyms> (1,409)
AZD9291 mesylate

>  <Target> (1,409)
EGFR

>  <Form> (1,409)
mesylate

>  <CAS> (1,409)
1421373-66-1

>  <URL> (1,409)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/08142017482D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,410)
4742

>  <Formula> (1,410)
C12H12ClN

>  <MolWeight> (1,410)
205.68338

>  <Cat> (1,410)
S5604

>  <Name> (1,410)
Diphenylamine Hydrochloride

>  <Synonyms> (1,410)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,410)
Others

>  <Form> (1,410)
Hydrochloride

>  <CAS> (1,410)
537-67-7

>  <URL> (1,410)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/08142017482D

  8  8  0  0  0  0  0  0  0  0999 V2000
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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
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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
4743

>  <Formula> (1,411)
C5H3N3

>  <MolWeight> (1,411)
105.09742

>  <Cat> (1,411)
S5611

>  <Name> (1,411)
2-cyano-Pyrimidine

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Cysteine Protease

>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
14080-23-0

>  <URL> (1,411)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/08142017482D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,412)
4760

>  <Formula> (1,412)
C15H8N2O2

>  <MolWeight> (1,412)
248.23622

>  <Cat> (1,412)
S5686

>  <Name> (1,412)
Tryptanthrin

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Immunology & Inflamm

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
13220-57-0

>  <URL> (1,412)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,413)
4767

>  <Formula> (1,413)
C16H16N4O2S2

>  <MolWeight> (1,413)
360.45384

>  <Cat> (1,413)
S5696

>  <Name> (1,413)
JNJ0966

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Others

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
315705-75-0

>  <URL> (1,413)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,414)
4775

>  <Formula> (1,414)
C38H46F4N6O9S

>  <MolWeight> (1,414)
838.8652528

>  <Cat> (1,414)
S5720

>  <Name> (1,414)
Glecaprevir

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
HCV Protease

>  <Form> (1,414)
Free Base

>  <CAS> (1,414)
1365970-03-1

>  <URL> (1,414)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/08142017482D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,415)
4796

>  <Formula> (1,415)
C12H12N2

>  <MolWeight> (1,415)
184.23708

>  <Cat> (1,415)
S5752

>  <Name> (1,415)
Abametapir

>  <Synonyms> (1,415)
HA-44, BRN 0123183

>  <Target> (1,415)
Others

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
1762-34-1

>  <URL> (1,415)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/08142017482D

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  6  8  1  0  0  0  0
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  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
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 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,416)
4798

>  <Formula> (1,416)
C16H20N7O6PS

>  <MolWeight> (1,416)
469.412061

>  <Cat> (1,416)
S5754

>  <Name> (1,416)
Baricitinib phosphate

>  <Synonyms> (1,416)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (1,416)
JAK

>  <Form> (1,416)
phosphate

>  <CAS> (1,416)
1187595-84-1

>  <URL> (1,416)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/08142017482D

 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
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
4803

>  <Formula> (1,417)
C19H34O2

>  <MolWeight> (1,417)
294.47206

>  <Cat> (1,417)
S5759

>  <Name> (1,417)
Methyl linoleate

>  <Synonyms> (1,417)
Linoleic acid methyl ester

>  <Target> (1,417)
Others

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
112-63-0

>  <URL> (1,417)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/08142017482D

 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
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M  END
>  <Mol_ID> (1,418)
4815

>  <Formula> (1,418)
C17H13N3O2

>  <MolWeight> (1,418)
291.30402

>  <Cat> (1,418)
S5772

>  <Name> (1,418)
AS-8351

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Histone Demethylase

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
796-42-9

>  <URL> (1,418)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/08142017482D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
4827

>  <Formula> (1,419)
C16H17BrN2S

>  <MolWeight> (1,419)
349.28858

>  <Cat> (1,419)
S5791

>  <Name> (1,419)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
p53

>  <Form> (1,419)
hydrobromide 

>  <CAS> (1,419)
511296-88-1

>  <URL> (1,419)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/08142017482D

 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> (1,420)
4836

>  <Formula> (1,420)
C5H10N2O2S

>  <MolWeight> (1,420)
162.2101

>  <Cat> (1,420)
S5804

>  <Name> (1,420)
N-Acetylcysteine amide

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Immunology & Inflamm

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
38520-57-9

>  <URL> (1,420)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/08142017482D

 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
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    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
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  5  6  2  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 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> (1,421)
4841

>  <Formula> (1,421)
C11H15BrN2O

>  <MolWeight> (1,421)
271.1536

>  <Cat> (1,421)
S5810

>  <Name> (1,421)
UF010

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
HDAC

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
537672-41-6 

>  <URL> (1,421)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/08142017482D

 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
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (1,422)
4842

>  <Formula> (1,422)
C5H10ClN3S

>  <MolWeight> (1,422)
179.671

>  <Cat> (1,422)
S5811

>  <Name> (1,422)
Kevetrin hydrochloride

>  <Synonyms> (1,422)
Thioureidobutyronitrile HCl

>  <Target> (1,422)
p53

>  <Form> (1,422)
hydrochloride

>  <CAS> (1,422)
66592-89-0

>  <URL> (1,422)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    4.5314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    5.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7222    3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0812    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523    5.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4719    5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    4.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9515    2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2152    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  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
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,423)
4845

>  <Formula> (1,423)
C18H19F3N2O4S2

>  <MolWeight> (1,423)
448.4796696

>  <Cat> (1,423)
S5815

>  <Name> (1,423)
WAY-316606

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Wnt/beta-catenin

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
915759-45-4

>  <URL> (1,423)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/08142017482D

 87 96  0  0  0  0  0  0  0  0999 V2000
   13.1842    9.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670    9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487    8.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481    8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   11.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    9.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133   11.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1659    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   11.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3325   10.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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870281-34-8

>  <URL> (1,425)
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1898283-02-7

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M  END
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C18H13F2N3O3S

>  <MolWeight> (1,428)
389.3759264

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S8776

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WM-1119

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Histone Acetyltransf

>  <Form> (1,428)
Free Base

>  <CAS> (1,428)
2055397-28-7

>  <URL> (1,428)
http://www.selleckchem.com/products/wm-1119.html

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csChFnd80/08142017482D

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>  <Mol_ID> (1,429)
4870

>  <Formula> (1,429)
C22H21F3N6O2

>  <MolWeight> (1,429)
458.4363496

>  <Cat> (1,429)
S8801

>  <Name> (1,429)
CC-90003

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
ERK

>  <Form> (1,429)
Free Base

>  <CAS> (1,429)
1621999-82-3

>  <URL> (1,429)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/08142017482D

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>  <Mol_ID> (1,430)
4871

>  <Formula> (1,430)
C27H19ClN2O3

>  <MolWeight> (1,430)
454.90436

>  <Cat> (1,430)
S8803

>  <Name> (1,430)
MK-3903

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
AMPK

>  <Form> (1,430)
Free Base

>  <CAS> (1,430)
1219737-12-8

>  <URL> (1,430)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/08142017482D

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4872

>  <Formula> (1,431)
C17H13ClN2O3

>  <MolWeight> (1,431)
328.74972

>  <Cat> (1,431)
S8813

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LIT-927

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
CXCR

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
2172879-52-4

>  <URL> (1,431)
http://www.selleckchem.com/products/lit-927.html

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4876

>  <Formula> (1,432)
C8H8O4

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168.14672

>  <Cat> (1,432)
S9352

>  <Name> (1,432)
Homogentisic Acid

>  <Synonyms> (1,432)
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>  <Target> (1,432)
Others

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
451-13-8

>  <URL> (1,432)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/08142017482D

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  1  2  1  0  0  0  0
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  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,433)
4877

>  <Formula> (1,433)
C13H10O3

>  <MolWeight> (1,433)
214.2167

>  <Cat> (1,433)
S9355

>  <Name> (1,433)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Others

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
606-12-2

>  <URL> (1,433)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,434)
4885

>  <Formula> (1,434)
C28H32O16

>  <MolWeight> (1,434)
624.54408

>  <Cat> (1,434)
S9455

>  <Name> (1,434)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Others

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
55033-90-4

>  <URL> (1,434)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/08142017482D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,435)
4900

>  <Formula> (1,435)
C31H42O17

>  <MolWeight> (1,435)
686.65498

>  <Cat> (1,435)
S9473

>  <Name> (1,435)
Nuzhenide

>  <Synonyms> (1,435)
Specnuezhenide

>  <Target> (1,435)
Others

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
39011-92-2

>  <URL> (1,435)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,436)
4910

>  <Formula> (1,436)
C24H28O7

>  <MolWeight> (1,436)
428.47492

>  <Cat> (1,436)
S9487

>  <Name> (1,436)
Praeruptorin C

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Others

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
72463-77-5

>  <URL> (1,436)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/08142017482D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2811    4.8149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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> (1,437)
4914

>  <Formula> (1,437)
C30H48O6

>  <MolWeight> (1,437)
504.69852

>  <Cat> (1,437)
S9502

>  <Name> (1,437)
Madecassic acid

>  <Synonyms> (1,437)
Brahmic acid

>  <Target> (1,437)
Immunology & Inflamm

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
2438-80-4

>  <URL> (1,437)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/08142017482D

 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
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    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,438)
4924

>  <Formula> (1,438)
C17H16O5

>  <MolWeight> (1,438)
300.30594

>  <Cat> (1,438)
S9552

>  <Name> (1,438)
Farrerol

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Others

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
24211-30-1

>  <URL> (1,438)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/08142017482D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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> (1,439)
4932

>  <Formula> (1,439)
C36H49N5O8S

>  <MolWeight> (1,439)
711.86796

>  <Cat> (1,439)
S9567

>  <Name> (1,439)
Indinavir Sulfate

>  <Synonyms> (1,439)
Crixivan, L-735524, MK-639

>  <Target> (1,439)
HIV Protease

>  <Form> (1,439)
Sulfate

>  <CAS> (1,439)
157810-81-6

>  <URL> (1,439)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/08142017482D

  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> (1,440)
4935

>  <Formula> (1,440)
C7H6O2

>  <MolWeight> (1,440)
122.12134

>  <Cat> (1,440)
S5688

>  <Name> (1,440)
Tropolone

>  <Synonyms> (1,440)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (1,440)
Others

>  <Form> (1,440)
free base

>  <CAS> (1,440)
533-75-5

>  <URL> (1,440)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08142017482D

 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> (1,441)
4936

>  <Formula> (1,441)
C10H8O5

>  <MolWeight> (1,441)
208.16752

>  <Cat> (1,441)
S9503

>  <Name> (1,441)
Fraxetin

>  <Synonyms> (1,441)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,441)
Others

>  <Form> (1,441)
free base

>  <CAS> (1,441)
574-84-5

>  <URL> (1,441)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08142017482D

 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> (1,442)
4956

>  <Formula> (1,442)
C6H10O6

>  <MolWeight> (1,442)
178.14

>  <Cat> (1,442)
S6182

>  <Name> (1,442)
L-Gulono-1,4-lactone

>  <Synonyms> (1,442)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,442)
Others

>  <Form> (1,442)
free base

>  <CAS> (1,442)
1128-23-0

>  <URL> (1,442)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/08142017482D

 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> (1,443)
4970

>  <Formula> (1,443)
C15H24O

>  <MolWeight> (1,443)
220.35046

>  <Cat> (1,443)
S6202

>  <Name> (1,443)
Butylated hydroxytoluene

>  <Synonyms> (1,443)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (1,443)
Others

>  <Form> (1,443)
free base

>  <CAS> (1,443)
128-37-0

>  <URL> (1,443)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/08142017482D

  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> (1,444)
4973

>  <Formula> (1,444)
C4H10O

>  <MolWeight> (1,444)
74.1216

>  <Cat> (1,444)
S6206

>  <Name> (1,444)
1-Butanol

>  <Synonyms> (1,444)
n-Butanol, Butyl alcohol, Butylic alcohol, n-Propylcarbinol

>  <Target> (1,444)
Others

>  <Form> (1,444)
free base

>  <CAS> (1,444)
71-36-3

>  <URL> (1,444)
http://www.selleck.cn/products/1-butanol.html

$$$$

csChFnd80/08142017482D

 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> (1,445)
4992

>  <Formula> (1,445)
C19H30O5

>  <MolWeight> (1,445)
338.4385

>  <Cat> (1,445)
S6229

>  <Name> (1,445)
Lauryl gallate

>  <Synonyms> (1,445)
Dodecyl gallate

>  <Target> (1,445)
Others

>  <Form> (1,445)
free base

>  <CAS> (1,445)
1166-52-5

>  <URL> (1,445)
http://www.selleck.cn/products/lauryl-gallate.html

$$$$

csChFnd80/08142017482D

 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> (1,446)
5004

>  <Formula> (1,446)
C7H6O5

>  <MolWeight> (1,446)
170.11954

>  <Cat> (1,446)
S6018

>  <Name> (1,446)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Others

>  <Form> (1,446)
free base

>  <CAS> (1,446)
610-02-6

>  <URL> (1,446)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/08142017482D

 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> (1,447)
5048

>  <Formula> (1,447)
C9H14N3Na2O14P3

>  <MolWeight> (1,447)
527.119983

>  <Cat> (1,447)
S6077

>  <Name> (1,447)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
DNA/RNA Synthesis

>  <Form> (1,447)
disodium salt

>  <CAS> (1,447)
36051-68-0

>  <URL> (1,447)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/08142017482D

 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
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    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
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    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> (1,448)
5064

>  <Formula> (1,448)
C29H50O2

>  <MolWeight> (1,448)
430.7061

>  <Cat> (1,448)
S6104

>  <Name> (1,448)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Vitamin

>  <Form> (1,448)
free base

>  <CAS> (1,448)
10191-41-0

>  <URL> (1,448)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/08142017482D

 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> (1,449)
5069

>  <Formula> (1,449)
C5H6N2O4

>  <MolWeight> (1,449)
158.11214

>  <Cat> (1,449)
S6111

>  <Name> (1,449)
L-Hydroorotic acid

>  <Synonyms> (1,449)
L-dihydroorotate

>  <Target> (1,449)
Others

>  <Form> (1,449)
free base

>  <CAS> (1,449)
5988-19-2

>  <URL> (1,449)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/08142017482D

 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
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   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
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    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
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 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
5079

>  <Formula> (1,450)
C57H98O6

>  <MolWeight> (1,450)
879.38442

>  <Cat> (1,450)
S6125

>  <Name> (1,450)
Glycerol trilinoleate

>  <Synonyms> (1,450)
Trilinolein

>  <Target> (1,450)
Others

>  <Form> (1,450)
free base

>  <CAS> (1,450)
537-40-6

>  <URL> (1,450)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/08142017482D

 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> (1,451)
5095

>  <Formula> (1,451)
C8H8O3

>  <MolWeight> (1,451)
152.14732

>  <Cat> (1,451)
S6154

>  <Name> (1,451)
2-Hydroxyphenylacetic acid

>  <Synonyms> (1,451)
2-Hydroxybenzeneacetate, ortho-Hydroxyphenylacetic acid

>  <Target> (1,451)
Others

>  <Form> (1,451)
free base

>  <CAS> (1,451)
614-75-5

>  <URL> (1,451)
http://www.selleck.cn/products/2-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/08142017482D

 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> (1,452)
5119

>  <Formula> (1,452)
C9H10O2

>  <MolWeight> (1,452)
150.1745

>  <Cat> (1,452)
S6254

>  <Name> (1,452)
Hydrocinnamic acid

>  <Synonyms> (1,452)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,452)
Others

>  <Form> (1,452)
free base

>  <CAS> (1,452)
501-52-0

>  <URL> (1,452)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/08142017482D

 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> (1,453)
5183

>  <Formula> (1,453)
C9H10O4

>  <MolWeight> (1,453)
182.1733

>  <Cat> (1,453)
S6338

>  <Name> (1,453)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,453)
Dihydrocaffeic acid

>  <Target> (1,453)
Others

>  <Form> (1,453)
free base

>  <CAS> (1,453)
1078-61-1

>  <URL> (1,453)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/08142017482D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
5190

>  <Formula> (1,454)
C27H46O2

>  <MolWeight> (1,454)
402.65294

>  <Cat> (1,454)
S6348

>  <Name> (1,454)
(+)-Delta-Tocopherol

>  <Synonyms> (1,454)
8-Methyltocol

>  <Target> (1,454)
Others

>  <Form> (1,454)
free base

>  <CAS> (1,454)
119-13-1

>  <URL> (1,454)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/08142017482D

 55 61  0  0  0  0  0  0  0  0999 V2000
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    3.4265    5.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,455)
5198

>  <Formula> (1,455)
C38H37ClN8O7S

>  <MolWeight> (1,455)
785.26778

>  <Cat> (1,455)
S8296

>  <Name> (1,455)
dBET1

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Epigenetic Reader Do

>  <Form> (1,455)
free base

>  <CAS> (1,455)
1799711-21-9

>  <URL> (1,455)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/08142017482D

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1950634-92-0

>  <URL> (1,457)
http://www.selleck.cn/products/dbet6.html

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1622902-68-4

>  <URL> (1,458)
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1890169-95-5

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N/A

>  <Target> (1,460)
Autophagy

>  <Form> (1,460)
free base

>  <CAS> (1,460)
1462249-75-7

>  <URL> (1,460)
http://www.selleck.cn/products/pfk158.html

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>  <Formula> (1,461)
C31H39Cl2N5

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DC661

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Autophagy

>  <Form> (1,461)
free base

>  <CAS> (1,461)
1872387-43-3

>  <URL> (1,461)
http://www.selleck.cn/products/dc661.html

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csChFnd80/08142017482D

  9  9  0  0  0  0  0  0  0  0999 V2000
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5210

>  <Formula> (1,462)
C5H7N3O

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125.12858

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S6021

>  <Name> (1,462)
5-Methylcytosine

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Others

>  <Form> (1,462)
free base

>  <CAS> (1,462)
554-01-8

>  <URL> (1,462)
http://www.selleck.cn/products/5-methylcytosine.html

$$$$

csChFnd80/08142017482D

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5251

>  <Formula> (1,463)
C21H19ClNO4+

>  <MolWeight> (1,463)
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>  <Cat> (1,463)
S1292

>  <Name> (1,463)
Chelerythrine Chloride

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
PKC

>  <Form> (1,463)
Chloride

>  <CAS> (1,463)
3895-92-9

>  <URL> (1,463)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

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5259

>  <Formula> (1,464)
C18H21F2N7O

>  <MolWeight> (1,464)
389.4024464

>  <Cat> (1,464)
S8804

>  <Name> (1,464)
PF-06700841

>  <Synonyms> (1,464)
PF-841

>  <Target> (1,464)
JAK

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
1883299-62-4

>  <URL> (1,464)
http://www.selleck.cn/products/pf-06700841.html

$$$$

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 43 46  0  0  0  0  0  0  0  0999 V2000
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    1.2124    8.4000    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 10  5  1  0  0  0  0
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 26 20  1  0  0  0  0
 24 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
 15 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 15  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,465)
5265

>  <Formula> (1,465)
C33H31Cl2N3O5

>  <MolWeight> (1,465)
620.52234

>  <Cat> (1,465)
S8846

>  <Name> (1,465)
compound 3i (666-15)

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
Epigenetic Reader Do

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
1433286-70-4

>  <URL> (1,465)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/08142017482D

 23 27  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,466)
5271

>  <Formula> (1,466)
C19H17N3O

>  <MolWeight> (1,466)
303.35778

>  <Cat> (1,466)
S2382

>  <Name> (1,466)
Evodiamine

>  <Synonyms> (1,466)
Isoevodiamine

>  <Target> (1,466)
NF-¦ÊB

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
518-17-2

>  <URL> (1,466)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/08142017482D

 21 23  0  0  0  0  0  0  0  0999 V2000
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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
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,467)
5272

>  <Formula> (1,467)
C15H8O6

>  <MolWeight> (1,467)
284.22042

>  <Cat> (1,467)
S2400

>  <Name> (1,467)
Rheic Acid

>  <Synonyms> (1,467)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,467)
Immunology & Inflamm

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
478-43-3

>  <URL> (1,467)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/08142017482D

 31 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  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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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,468)
5276

>  <Formula> (1,468)
C23H21N5O3

>  <MolWeight> (1,468)
415.44454

>  <Cat> (1,468)
S2780

>  <Name> (1,468)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Epigenetic Reader Do

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
1300031-49-5

>  <URL> (1,468)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,469)
5278

>  <Formula> (1,469)
C13H8Cl2N2O4

>  <MolWeight> (1,469)
327.11962

>  <Cat> (1,469)
S3030

>  <Name> (1,469)
Niclosamide

>  <Synonyms> (1,469)
Niclocide

>  <Target> (1,469)
STAT

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
50-65-7

>  <URL> (1,469)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/08142017482D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,470)
5311

>  <Formula> (1,470)
C2H7NS

>  <MolWeight> (1,470)
77.14868

>  <Cat> (1,470)
S6402

>  <Name> (1,470)
2-Aminoethanethiol

>  <Synonyms> (1,470)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (1,470)
Others

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
60-23-1

>  <URL> (1,470)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/08142017482D

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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 13  8  2  0  0  0  0
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 23 10  2  0  0  0  0
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 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,471)
5321

>  <Formula> (1,471)
C23H26N6O2

>  <MolWeight> (1,471)
418.49154

>  <Cat> (1,471)
S6414

>  <Name> (1,471)
Apilimod

>  <Synonyms> (1,471)
STA-5326

>  <Target> (1,471)
PI3K

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
541550-19-0

>  <URL> (1,471)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/08142017482D

 42 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,472)
5327

>  <Formula> (1,472)
C35H52O5S2

>  <MolWeight> (1,472)
616.91438

>  <Cat> (1,472)
S6420

>  <Name> (1,472)
AGI 10674 

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Others

>  <Form> (1,472)
Free Base

>  <CAS> (1,472)
216167-82-7

>  <URL> (1,472)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/08142017482D

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  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  1  0  0  0
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 18 23  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 32  1  0  0  0  0
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 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  2  0  0  0  0
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 32 38  1  6  0  0  0
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 34 37  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 40  1  0  0  0  0
 37 42  1  1  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
5333

>  <Formula> (1,473)
C29H36O15

>  <MolWeight> (1,473)
624.58714

>  <Cat> (1,473)
S6426

>  <Name> (1,473)
Hesperidin methylchalcone

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
Others

>  <Form> (1,473)
Free Base

>  <CAS> (1,473)
24292-52-2

>  <URL> (1,473)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/08142017482D

 11 10  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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> (1,474)
5341

>  <Formula> (1,474)
C4H8MgN2O4

>  <MolWeight> (1,474)
172.42232

>  <Cat> (1,474)
S6436

>  <Name> (1,474)
magnesium 2-aminoacetate

>  <Synonyms> (1,474)
Magnesium glycinate

>  <Target> (1,474)
Others

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
14783-68-7

>  <URL> (1,474)
http://www.selleck.cn/products/magnesium-2-aminoacetate.html

$$$$

csChFnd80/08142017482D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  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
    1.2124    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
    8.4871    2.1000    0.0000 N   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
    9.6995    4.2000    0.0000 O   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
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   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
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    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   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
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
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 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 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
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 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> (1,475)
5345

>  <Formula> (1,475)
C33H44N4O10

>  <MolWeight> (1,475)
656.72326

>  <Cat> (1,475)
S6441

>  <Name> (1,475)
Riboflavin Tetrabutyrate

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
Others

>  <Form> (1,475)
Tetrabutyrate

>  <CAS> (1,475)
752-56-7 

>  <URL> (1,475)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/08142017482D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    7.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    8.7779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5603    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    3.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0288    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    8.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  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
  5  9  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
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 13 21  2  0  0  0  0
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 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
5349

>  <Formula> (1,476)
C34H31CuN4Na3O6

>  <MolWeight> (1,476)
724.14845

>  <Cat> (1,476)
S6445

>  <Name> (1,476)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Others

>  <Form> (1,476)
sodium copper salt

>  <CAS> (1,476)
11006-34-1

>  <URL> (1,476)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/08142017482D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    3.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    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
  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (1,477)
5382

>  <Formula> (1,477)
C23H18N6O2

>  <MolWeight> (1,477)
410.42802

>  <Cat> (1,477)
S7137

>  <Name> (1,477)
GLPG0634 analogue

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
JAK

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
1206101-20-3

>  <URL> (1,477)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/08142017482D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.1335    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   11.6206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.8330    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 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
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 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> (1,478)
5383

>  <Formula> (1,478)
C31H39N7O2

>  <MolWeight> (1,478)
541.68706

>  <Cat> (1,478)
S7164

>  <Name> (1,478)
GSK343

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Histone Methyltransf

>  <Form> (1,478)
Free Base

>  <CAS> (1,478)
1346704-33-3

>  <URL> (1,478)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/08142017482D

 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
    3.6373    6.3000    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
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    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
  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> (1,479)
5386

>  <Formula> (1,479)
C19H18N4O3

>  <MolWeight> (1,479)
350.37122

>  <Cat> (1,479)
S8684

>  <Name> (1,479)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
JAK

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
1443235-95-7

>  <URL> (1,479)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/08142017482D

 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
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    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
    3.9419    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,480)
5387

>  <Formula> (1,480)
C23H20FN7O

>  <MolWeight> (1,480)
429.4496032

>  <Cat> (1,480)
S8693

>  <Name> (1,480)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
PI3K

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
2088525-31-7

>  <URL> (1,480)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/08142017482D

 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
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N/A

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HDAC

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Free Base

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1236199-60-2

>  <URL> (1,484)
http://www.selleck.cn/products/tinostamustine.html

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csChFnd80/08142017482D

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C14H14ClFN8

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348.7659632

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S2162

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AZD1480

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
JAK

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free base

>  <CAS> (1,485)
935666-88-9

>  <URL> (1,485)
http://www.selleck.cn/products/AZD1480.html

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C9H5ClN4

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204.6158

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S6494

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CCCP

>  <Synonyms> (1,486)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (1,486)
Others

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free base

>  <CAS> (1,486)
555-60-2

>  <URL> (1,486)
http://www.selleck.cn/products/cccp.html

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csChFnd80/08142017482D

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6665

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C13H13NO3S

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S6497

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SMI-16a

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Pim

>  <Form> (1,487)
free base

>  <CAS> (1,487)
587852-28-6

>  <URL> (1,487)
http://www.selleck.cn/products/smi-16a.html

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csChFnd80/08142017482D

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6670

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C20H20ClN5O2

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397.8581

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S6502

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>  <Synonyms> (1,488)
N/A

>  <Target> (1,488)
p38 MAPK

>  <Form> (1,488)
free base

>  <CAS> (1,488)
271576-80-8

>  <URL> (1,488)
http://www.selleck.cn/products/sd-0006.html

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BACE

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free base

>  <CAS> (1,489)
333745-53-2

>  <URL> (1,489)
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,494)
6708

>  <Formula> (1,494)
C19H18N4OS

>  <MolWeight> (1,494)
350.43742

>  <Cat> (1,494)
S6565

>  <Name> (1,494)
JK184

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
Hedgehog/Smoothened

>  <Form> (1,494)
free base

>  <CAS> (1,494)
315703-52-7

>  <URL> (1,494)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/08142017482D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 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> (1,495)
6717

>  <Formula> (1,495)
C20H25F3N6O3

>  <MolWeight> (1,495)
454.4461096

>  <Cat> (1,495)
S6577

>  <Name> (1,495)
PKC-theta inhibitor

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
PKC

>  <Form> (1,495)
free base

>  <CAS> (1,495)
736048-65-0

>  <URL> (1,495)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/08142017482D

 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
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    2.0694    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
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 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> (1,496)
6733

>  <Formula> (1,496)
C18H23ClN4O

>  <MolWeight> (1,496)
346.85442

>  <Cat> (1,496)
S8438

>  <Name> (1,496)
T-3775440 HCl

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
Histone Demethylase

>  <Form> (1,496)
HCl

>  <CAS> (1,496)
1422535-52-1

>  <URL> (1,496)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/08142017482D

 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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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 11  7  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
6735

>  <Formula> (1,497)
C21H17N3O2S

>  <MolWeight> (1,497)
375.44358

>  <Cat> (1,497)
S8704

>  <Name> (1,497)
iCRT14

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Wnt/beta-catenin

>  <Form> (1,497)
free base

>  <CAS> (1,497)
677331-12-3

>  <URL> (1,497)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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  8 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
6737

>  <Formula> (1,498)
C21H24N4O4

>  <MolWeight> (1,498)
396.43966

>  <Cat> (1,498)
S8743

>  <Name> (1,498)
SKLB-23bb

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
HDAC

>  <Form> (1,498)
free base

>  <CAS> (1,498)
1815580-06-3

>  <URL> (1,498)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

csChFnd80/08142017482D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,499)
6739

>  <Formula> (1,499)
C34H38N2O4

>  <MolWeight> (1,499)
538.67652

>  <Cat> (1,499)
S8818

>  <Name> (1,499)
V-9302

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Amino acid transport

>  <Form> (1,499)
free base

>  <CAS> (1,499)
1855871-76-9

>  <URL> (1,499)
http://www.selleck.cn/products/v-9302.html

$$$$
