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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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>  <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

$$$$
untitled.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (49)
90

>  <Formula> (49)
C26H30FN7O3

>  <MolWeight> (49)
507.5599032

>  <Cat> (49)
S1147

>  <Name> (49)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (49)
AZD1152 

>  <Target> (49)
Aurora Kinase

>  <Form> (49)
Free Base

>  <CAS> (49)
722544-51-6

>  <URL> (49)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Paclitaxel.cdx
csChFnd80/08142017482D

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Microtubule Associated

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33069-62-4

>  <URL> (50)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

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S31-201.cdx
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>  <Mol_ID> (51)
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>  <Synonyms> (51)
N/A 

>  <Target> (51)
STAT

>  <Form> (51)
Free Base

>  <CAS> (51)
501919-59-1

>  <URL> (51)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (52)
96

>  <Formula> (52)
C15H22FN3O6

>  <MolWeight> (52)
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>  <Cat> (52)
S1156

>  <Name> (52)
Capecitabine (Xeloda)

>  <Synonyms> (52)
Captabin 

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
Free Base

>  <CAS> (52)
154361-50-9

>  <URL> (52)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
TGX-221.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (53)
99

>  <Formula> (53)
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>  <MolWeight> (53)
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>  <Cat> (53)
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TGX-221

>  <Synonyms> (53)
N/A

>  <Target> (53)
PI3K

>  <Form> (53)
Free Base

>  <CAS> (53)
663619-89-4

>  <URL> (53)
http://www.selleckchem.com/products/TGX-221.html

$$$$
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csChFnd80/08142017482D

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>  <Mol_ID> (54)
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>  <Formula> (54)
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CYC116

>  <Synonyms> (54)
N/A

>  <Target> (54)
Aurora Kinase, VEGFR

>  <Form> (54)
Free Base

>  <CAS> (54)
693228-63-6

>  <URL> (54)
http://www.selleckchem.com/products/CYC116.html

$$$$
untitled.cdx
csChFnd80/08142017482D

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p53 

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HSP

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http://www.selleckchem.com/products/BIIB021.html

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Wnt/beta-catenin

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284028-89-3

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Flt, Aurora Kinase, VEGFR

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934353-76-1

>  <URL> (58)
http://www.selleckchem.com/products/ENMD-2076.html

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M  END
>  <Mol_ID> (59)
111

>  <Formula> (59)
C35H46FN5O9S

>  <MolWeight> (59)
731.8312432

>  <Cat> (59)
S1183

>  <Name> (59)
Danoprevir (ITMN-191)

>  <Synonyms> (59)
RG7227, ITMN-191, RO5190591

>  <Target> (59)
Proteasome, HCV Protease

>  <Form> (59)
Free Base

>  <CAS> (59)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (60)
112

>  <Formula> (60)
C37H48N6O5S2

>  <MolWeight> (60)
720.94422

>  <Cat> (60)
S1185

>  <Name> (60)
Ritonavir

>  <Synonyms> (60)
Norvir, Norvir Softgel

>  <Target> (60)
HIV Protease

>  <Form> (60)
Free Base

>  <CAS> (60)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/08142017482D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (61)
114

>  <Formula> (61)
C21H17NO3

>  <MolWeight> (61)
331.36458

>  <Cat> (61)
S1186

>  <Name> (61)
BIBR1532

>  <Synonyms> (61)
N/A

>  <Target> (61)
Telomerase

>  <Form> (61)
Free Base

>  <CAS> (61)
321674-73-1

>  <URL> (61)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Raltitrexed.cdx
csChFnd80/08142017482D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (62)
119

>  <Formula> (62)
C21H22N4O6S

>  <MolWeight> (62)
458.48758

>  <Cat> (62)
S1192

>  <Name> (62)
Raltitrexed (Tomudex)

>  <Synonyms> (62)
N/A 

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
Free Base

>  <CAS> (62)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/08142017482D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
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 14 18  1  0  0  0  0
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  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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M  END
>  <Mol_ID> (63)
120

>  <Formula> (63)
C24H26N4O4

>  <MolWeight> (63)
434.48764

>  <Cat> (63)
S1194

>  <Name> (63)
CUDC-101

>  <Synonyms> (63)
N/A

>  <Target> (63)
HDAC, EGFR, HER2

>  <Form> (63)
Free Base

>  <CAS> (63)
1012054-59-9

>  <URL> (63)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/08142017482D

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  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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  8  9  1  0  0  0  0
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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (64)
122

>  <Formula> (64)
C10H12ClN5O3

>  <MolWeight> (64)
285.68698

>  <Cat> (64)
S1199

>  <Name> (64)
Cladribine

>  <Synonyms> (64)
Leustatin

>  <Target> (64)
DNA/RNA Synthesis

>  <Form> (64)
Free Base

>  <CAS> (64)
4291-63-8

>  <URL> (64)
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
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (65)
123

>  <Formula> (65)
C8H12N4O4

>  <MolWeight> (65)
228.20528

>  <Cat> (65)
S1200

>  <Name> (65)
Decitabine

>  <Synonyms> (65)
Dacogen

>  <Target> (65)
DNA/RNA Synthesis

>  <Form> (65)
Free Base

>  <CAS> (65)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/08142017482D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.5000    0.0000 C   0  0  2  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
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M  END
>  <Mol_ID> (66)
124

>  <Formula> (66)
C27H30F6N2O2

>  <MolWeight> (66)
528.5297192

>  <Cat> (66)
S1202

>  <Name> (66)
Dutasteride

>  <Synonyms> (66)
Avodart

>  <Target> (66)
5-alpha Reductase

>  <Form> (66)
Free Base

>  <CAS> (66)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/08142017482D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  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> (67)
126

>  <Formula> (67)
C27H30ClNO11

>  <MolWeight> (67)
579.9802

>  <Cat> (67)
S1208

>  <Name> (67)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (67)
N/A 

>  <Target> (67)
Topoisomerase

>  <Form> (67)
Hydrochloride

>  <CAS> (67)
25316-40-9

>  <URL> (67)
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
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  1  2  1  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> (68)
127

>  <Formula> (68)
C4H3FN2O2

>  <MolWeight> (68)
130.0772232

>  <Cat> (68)
S1209

>  <Name> (68)
Adrucil (Fluorouracil)

>  <Synonyms> (68)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Free Base

>  <CAS> (68)
51-21-8

>  <URL> (68)
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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    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (69)
129

>  <Formula> (69)
C16H22Cl3N3O2

>  <MolWeight> (69)
394.72378

>  <Cat> (69)
S1212

>  <Name> (69)
Bendamustine HCL 

>  <Synonyms> (69)
Ribomustin, Treanda, SDX-105

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Hydrochloride

>  <CAS> (69)
3543-75-7

>  <URL> (69)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/08142017482D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (70)
130

>  <Formula> (70)
C11H15N5O5

>  <MolWeight> (70)
297.2673

>  <Cat> (70)
S1213

>  <Name> (70)
Nelarabine (Arranon)

>  <Synonyms> (70)
Arranon

>  <Target> (70)
DNA/RNA Synthesis 

>  <Form> (70)
Free Base

>  <CAS> (70)
121032-29-9

>  <URL> (70)
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
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (71)
131

>  <Formula> (71)
C10H11ClFN5O3

>  <MolWeight> (71)
303.6774432

>  <Cat> (71)
S1218

>  <Name> (71)
Clofarabine

>  <Synonyms> (71)
Clolar, Evoltra

>  <Target> (71)
DNA/RNA Synthesis

>  <Form> (71)
Free Base

>  <CAS> (71)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/08142017482D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (72)
133

>  <Formula> (72)
C11H17ClN4O4

>  <MolWeight> (72)
304.73008

>  <Cat> (72)
S1222

>  <Name> (72)
Dexrazoxane Hydrochloride

>  <Synonyms> (72)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (72)
Others

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
149003-01-0

>  <URL> (72)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/08142017482D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (73)
134

>  <Formula> (73)
C27H30ClNO11

>  <MolWeight> (73)
579.9802

>  <Cat> (73)
S1223

>  <Name> (73)
Epirubicin Hydrochloride

>  <Synonyms> (73)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (73)
Topoisomerase 

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (74)
135

>  <Formula> (74)
C29H32O13

>  <MolWeight> (74)
588.55658

>  <Cat> (74)
S1225

>  <Name> (74)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (74)
Vepesid 

>  <Target> (74)
Topoisomerase

>  <Form> (74)
Free Base

>  <CAS> (74)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (75)
136

>  <Formula> (75)
C25H31N5O4

>  <MolWeight> (75)
465.54474

>  <Cat> (75)
S1226

>  <Name> (75)
Ku-0063794

>  <Synonyms> (75)
N/A

>  <Target> (75)
mTOR 

>  <Form> (75)
Free Base

>  <CAS> (75)
938440-64-3

>  <URL> (75)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (76)
138

>  <Formula> (76)
C10H13FN5O7P

>  <MolWeight> (76)
365.2116842

>  <Cat> (76)
S1229

>  <Name> (76)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (76)
N/A 

>  <Target> (76)
DNA/RNA Synthesis

>  <Form> (76)
Phosphate

>  <CAS> (76)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (77)
139

>  <Formula> (77)
C23H24ClN3O5

>  <MolWeight> (77)
457.90676

>  <Cat> (77)
S1231

>  <Name> (77)
Topotecan HCl

>  <Synonyms> (77)
Hycamtin, NSC 609699

>  <Target> (77)
Topoisomerase 

>  <Form> (77)
Hydrochloride

>  <CAS> (77)
119413-54-6

>  <URL> (77)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/08142017482D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (78)
140

>  <Formula> (78)
C19H26O3

>  <MolWeight> (78)
302.40794

>  <Cat> (78)
S1233

>  <Name> (78)
2-Methoxyestradiol

>  <Synonyms> (78)
2-ME2

>  <Target> (78)
HIF

>  <Form> (78)
Free Base

>  <CAS> (78)
362-07-2

>  <URL> (78)
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
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>  <Mol_ID> (79)
142

>  <Formula> (79)
C6H6N6O2

>  <MolWeight> (79)
194.15084

>  <Cat> (79)
S1237

>  <Name> (79)
Temozolomide

>  <Synonyms> (79)
Methazolastone, Temodar, Temodal

>  <Target> (79)
DNA/RNA Synthesis

>  <Form> (79)
Free Base

>  <CAS> (79)
85622-93-1

>  <URL> (79)
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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M  END
>  <Mol_ID> (80)
146

>  <Formula> (80)
C15H12F2N6O3S

>  <MolWeight> (80)
394.3559864

>  <Cat> (80)
S1249

>  <Name> (80)
JNJ-7706621

>  <Synonyms> (80)
N/A 

>  <Target> (80)
CDK, Aurora Kinase

>  <Form> (80)
Free Base

>  <CAS> (80)
443797-96-4

>  <URL> (80)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
s4261.cdx
csChFnd80/08142017482D

 26 30  0  0  0  0  0  0  0  0999 V2000
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Beta Amyloid

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Complex

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81065-76-1

>  <URL> (81)
http://www.selleckchem.com/products/euk-134.html

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>  <Synonyms> (82)
N/A 

>  <Target> (82)
Gamma-secretase

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Free Base

>  <CAS> (82)
1146699-66-2

>  <URL> (82)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
WYE-354.cdx
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158

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N/A

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mTOR 

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Free Base

>  <CAS> (83)
1062169-56-5

>  <URL> (83)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Altretamine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (84)
161

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C9H18N6

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Altretamine (Hexalen)

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Hexalen

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DNA alkylator

>  <Form> (84)
Free Base

>  <CAS> (84)
645-05-6

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

$$$$
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csChFnd80/08142017482D

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168

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C11H16FN3O3

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HCFU

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Antimetabolites

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>  <CAS> (85)
61422-45-5

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

$$$$
Celastrol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (86)
169

>  <Formula> (86)
C29H38O4

>  <MolWeight> (86)
450.60962

>  <Cat> (86)
S1290

>  <Name> (86)
Celastrol

>  <Synonyms> (86)
N/A

>  <Target> (86)
Proteasome

>  <Form> (86)
Free Base

>  <CAS> (86)
34157-83-0

>  <URL> (86)
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
    3.6415    0.7024    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
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (87)
185

>  <Formula> (87)
CH4N2O2

>  <MolWeight> (87)
76.05466

>  <Cat> (87)
S1896

>  <Name> (87)
Hydroxyurea (Cytodrox)

>  <Synonyms> (87)
Hydrea, Biosupressin

>  <Target> (87)
DNA/RNA Synthesis

>  <Form> (87)
Free Base

>  <CAS> (87)
127-07-1

>  <URL> (87)
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> (88)
186

>  <Formula> (88)
IK

>  <MolWeight> (88)
166.00277

>  <Cat> (88)
S1897

>  <Name> (88)
Potassium iodide

>  <Synonyms> (88)
N/A 

>  <Target> (88)
Others

>  <Form> (88)
Inorganic salt

>  <CAS> (88)
7681-11-0

>  <URL> (88)
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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (89)
188

>  <Formula> (89)
C6H6N2O

>  <MolWeight> (89)
122.12464

>  <Cat> (89)
S1899

>  <Name> (89)
Nicotinamide (Vitamin B3)

>  <Synonyms> (89)
Niacinamide

>  <Target> (89)
Sirtuin

>  <Form> (89)
Free Base

>  <CAS> (89)
98-92-0

>  <URL> (89)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/08142017482D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (90)
191

>  <Formula> (90)
C6H9N3O3

>  <MolWeight> (90)
171.15396

>  <Cat> (90)
S1907

>  <Name> (90)
Metronidazole (Flagyl)

>  <Synonyms> (90)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (90)
DNA/RNA Synthesis

>  <Form> (90)
Free Base

>  <CAS> (90)
443-48-1

>  <URL> (90)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08142017482D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  9  2  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
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 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
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 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (91)
193

>  <Formula> (91)
C24H25FNNaO4

>  <MolWeight> (91)
433.4477732

>  <Cat> (91)
S1909

>  <Name> (91)
Fluvastatin sodium (Lescol)

>  <Synonyms> (91)
Vastin

>  <Target> (91)
HMG-CoA Reductase

>  <Form> (91)
Sodium

>  <CAS> (91)
93957-55-2

>  <URL> (91)
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
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (92)
205

>  <Formula> (92)
C9H11FN2O5

>  <MolWeight> (92)
246.1924432

>  <Cat> (92)
S1299

>  <Name> (92)
Floxuridine

>  <Synonyms> (92)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (92)
DNA/RNA Synthesis

>  <Form> (92)
Free Base

>  <CAS> (92)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/08142017482D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (93)
206

>  <Formula> (93)
C8H9FN2O3

>  <MolWeight> (93)
200.1670632

>  <Cat> (93)
S1300

>  <Name> (93)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (93)
N/A

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
17902-23-7

>  <URL> (93)
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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 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (94)
207

>  <Formula> (94)
C18H16F2N4O2S

>  <MolWeight> (94)
390.4070464

>  <Cat> (94)
S2156

>  <Name> (94)
LY2886721

>  <Synonyms> (94)
N/A 

>  <Target> (94)
BACE

>  <Form> (94)
Free Base

>  <CAS> (94)
1262036-50-9

>  <URL> (94)
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
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    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (95)
208

>  <Formula> (95)
C7H15Cl2N2O2P

>  <MolWeight> (95)
261.085961

>  <Cat> (95)
S1302

>  <Name> (95)
Ifosfamide

>  <Synonyms> (95)
Mitoxana, Ifex

>  <Target> (95)
DNA/RNA Synthesis

>  <Form> (95)
Free Base

>  <CAS> (95)
3778-73-2

>  <URL> (95)
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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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (96)
210

>  <Formula> (96)
C5H4N4S

>  <MolWeight> (96)
152.17706

>  <Cat> (96)
S1305

>  <Name> (96)
Mercaptopurine (6-MP)

>  <Synonyms> (96)
N/A

>  <Target> (96)
DNA/RNA Synthesis 

>  <Form> (96)
Free Base

>  <CAS> (96)
50-44-2

>  <URL> (96)
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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    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (97)
211

>  <Formula> (97)
C8H15N3O7

>  <MolWeight> (97)
265.2206

>  <Cat> (97)
S1312

>  <Name> (97)
Streptozotocin (STZ)

>  <Synonyms> (97)
NSC-85998

>  <Target> (97)
DNA alkylator

>  <Form> (97)
Free Base

>  <CAS> (97)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/08142017482D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (98)
213

>  <Formula> (98)
C14H8O4

>  <MolWeight> (98)
240.21092

>  <Cat> (98)
S2526

>  <Name> (98)
Alizarin

>  <Synonyms> (98)
Anthraquinonic

>  <Target> (98)
P450 (e.g. CYP17)

>  <Form> (98)
Free Base

>  <CAS> (98)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/08142017482D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (99)
214

>  <Formula> (99)
C15H20O2

>  <MolWeight> (99)
232.3181

>  <Cat> (99)
S1319

>  <Name> (99)
Costunolide

>  <Synonyms> (99)
N/A

>  <Target> (99)
Telomerase

>  <Form> (99)
Free Base

>  <CAS> (99)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/08142017482D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (100)
215

>  <Formula> (100)
C22H29FO5

>  <MolWeight> (100)
392.4610632

>  <Cat> (100)
S1322

>  <Name> (100)
Dexamethasone

>  <Synonyms> (100)
Decadron

>  <Target> (100)
IL Receptor

>  <Form> (100)
Free Base

>  <CAS> (100)
18296

>  <URL> (100)
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  4  2  0  0  0  0
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 14  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (101)
222

>  <Formula> (101)
C19H21FN4O6

>  <MolWeight> (101)
420.3916432

>  <Cat> (101)
S1334

>  <Name> (101)
Flupirtine maleate

>  <Synonyms> (101)
Katadolon

>  <Target> (101)
Antimetabolites

>  <Form> (101)
Maleate

>  <CAS> (101)
75507-68-5

>  <URL> (101)
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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 10  5  1  0  0  0  0
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 12  2  1  0  0  0  0
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 17 15  1  0  0  0  0
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>  <Mol_ID> (102)
223

>  <Formula> (102)
C19H22FN3O4

>  <MolWeight> (102)
375.3940832

>  <Cat> (102)
S1340

>  <Name> (102)
Gatifloxacin

>  <Synonyms> (102)
AM-1155, CG5501, BMS-206584

>  <Target> (102)
Topoisomerase

>  <Form> (102)
Free Base

>  <CAS> (102)
112811-59-3

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

$$$$
Glimepiride.cdx
csChFnd80/08142017482D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
226

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C24H34N4O5S

>  <MolWeight> (103)
490.61556

>  <Cat> (103)
S1344

>  <Name> (103)
Glimepiride

>  <Synonyms> (103)
Amaryl, Glista OD

>  <Target> (103)
DPP-4

>  <Form> (103)
Free Base

>  <CAS> (103)
93479-97-1

>  <URL> (103)
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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M  END
>  <Mol_ID> (104)
227

>  <Formula> (104)
C18H14N6O2

>  <MolWeight> (104)
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TG100-115

>  <Synonyms> (104)
N/A

>  <Target> (104)
PI3K

>  <Form> (104)
Free Base

>  <CAS> (104)
677297-51-7

>  <URL> (104)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (105)
228

>  <Formula> (105)
C16H14F3N3O2S

>  <MolWeight> (105)
369.3614696

>  <Cat> (105)
S1354

>  <Name> (105)
Lansoprazole

>  <Synonyms> (105)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (105)
Proton Pump

>  <Form> (105)
Free Base

>  <CAS> (105)
103577-45-3

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

$$$$
Amonafide.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (106)
237

>  <Formula> (106)
C16H17N3O2

>  <MolWeight> (106)
283.32508

>  <Cat> (106)
S1367

>  <Name> (106)
Amonafide

>  <Synonyms> (106)
AS1413, Xanafide, Quinamed

>  <Target> (106)
Topoisomerase

>  <Form> (106)
Free Base

>  <CAS> (106)
69408-81-7

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (107)
241

>  <Formula> (107)
C37H48N4O5

>  <MolWeight> (107)
628.80082

>  <Cat> (107)
S1380

>  <Name> (107)
Lopinavir (ABT-378)

>  <Synonyms> (107)
ABT-378

>  <Target> (107)
HIV Protease

>  <Form> (107)
Free Base

>  <CAS> (107)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/08142017482D

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   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    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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 10 11  2  0  0  0  0
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 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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 27 30  2  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (108)
245

>  <Formula> (108)
C21H25N5O8S2

>  <MolWeight> (108)
539.5819

>  <Cat> (108)
S1386

>  <Name> (108)
Nafamostat mesylate

>  <Synonyms> (108)
Futhan, FUT-175

>  <Target> (108)
Proteasome

>  <Form> (108)
Dimesylate

>  <CAS> (108)
82956-11-4

>  <URL> (108)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (109)
247

>  <Formula> (109)
C17H19N3O3S

>  <MolWeight> (109)
345.41606

>  <Cat> (109)
S1389

>  <Name> (109)
Omeprazole (Prilosec)

>  <Synonyms> (109)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (109)
Proton Pump, ATPase

>  <Form> (109)
Free Base

>  <CAS> (109)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/08142017482D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (110)
251

>  <Formula> (110)
C14H12O3

>  <MolWeight> (110)
228.24328

>  <Cat> (110)
S1396

>  <Name> (110)
Resveratrol

>  <Synonyms> (110)
N/A

>  <Target> (110)
Sirtuin

>  <Form> (110)
Free Base

>  <CAS> (110)
501-36-0

>  <URL> (110)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
Droxinostat.cdx
csChFnd80/08142017482D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (111)
264

>  <Formula> (111)
C11H14ClNO3

>  <MolWeight> (111)
243.68676

>  <Cat> (111)
S1422

>  <Name> (111)
Droxinostat

>  <Synonyms> (111)
N/A

>  <Target> (111)
HDAC 

>  <Form> (111)
Free Base

>  <CAS> (111)
99873-43-5

>  <URL> (111)
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
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    0.0382    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> (112)
272

>  <Formula> (112)
C12H21NO8S

>  <MolWeight> (112)
339.36204

>  <Cat> (112)
S1438

>  <Name> (112)
Topiramate

>  <Synonyms> (112)
Topamax

>  <Target> (112)
Carbonic Anhydrase

>  <Form> (112)
Free Base

>  <CAS> (112)
97240-79-4

>  <URL> (112)
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
    3.2541    3.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (113)
278

>  <Formula> (113)
C8H8N2O3S

>  <MolWeight> (113)
212.22572

>  <Cat> (113)
S1445

>  <Name> (113)
Zonisamide

>  <Synonyms> (113)
Zonegran

>  <Target> (113)
Sodium Channel

>  <Form> (113)
Free Base

>  <CAS> (113)
68291-97-4

>  <URL> (113)
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
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>  <Mol_ID> (114)
279

>  <Formula> (114)
C31H31ClFN7O2

>  <MolWeight> (114)
588.0749432

>  <Cat> (114)
S1451

>  <Name> (114)
Aurora A Inhibitor I

>  <Synonyms> (114)
N/A

>  <Target> (114)
Aurora Kinase

>  <Form> (114)
Free Base

>  <CAS> (114)
1158838-45-9

>  <URL> (114)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
PHA-6806320.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (115)
282

>  <Formula> (115)
C28H35N7O2

>  <MolWeight> (115)
501.6232

>  <Cat> (115)
S1454

>  <Name> (115)
PHA-680632

>  <Synonyms> (115)
N/A

>  <Target> (115)
Aurora Kinase

>  <Form> (115)
Free Base

>  <CAS> (115)
398493-79-3

>  <URL> (115)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
Thiazovivin.cdx
csChFnd80/08142017482D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (116)
285

>  <Formula> (116)
C15H13N5OS

>  <MolWeight> (116)
311.36162

>  <Cat> (116)
S1459

>  <Name> (116)
Thiazovivin

>  <Synonyms> (116)
N/A

>  <Target> (116)
ROCK

>  <Form> (116)
Free Base

>  <CAS> (116)
1226056-71-8

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

$$$$
FG-4592.cdx
csChFnd80/08142017482D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (117)
287

>  <Formula> (117)
C19H16N2O5

>  <MolWeight> (117)
352.34074

>  <Cat> (117)
S1007

>  <Name> (117)
Roxadustat (FG-4592)

>  <Synonyms> (117)
N/A 

>  <Target> (117)
HIF

>  <Form> (117)
Free Base

>  <CAS> (117)
808118-40-3

>  <URL> (117)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
csChFnd80/08142017482D

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289

>  <Formula> (118)
C28H44O2

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>  <Name> (118)
Doxercalciferol (Hectorol)

>  <Synonyms> (118)
Hectorol

>  <Target> (118)
Vitamin

>  <Form> (118)
Free Base

>  <CAS> (118)
54573-75-0

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

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

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>  <Mol_ID> (119)
291

>  <Formula> (119)
C21H25ClFN3O4

>  <MolWeight> (119)
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>  <Cat> (119)
S1465

>  <Name> (119)
Moxifloxacin hydrochloride

>  <Synonyms> (119)
Avelox, Avalox

>  <Target> (119)
Topoisomerase

>  <Form> (119)
Hydrochloride

>  <CAS> (119)
186826-86-8

>  <URL> (119)
http://www.selleckchem.com/products/Moxifloxacin.html

$$$$
GSK429286A.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (120)
295

>  <Formula> (120)
C21H16F4N4O2

>  <MolWeight> (120)
432.3709528

>  <Cat> (120)
S1474

>  <Name> (120)
GSK429286A

>  <Synonyms> (120)
N/A

>  <Target> (120)
ROCK 

>  <Form> (120)
Free Base

>  <CAS> (120)
864082-47-3

>  <URL> (120)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
SB525334.cdx
csChFnd80/08142017482D

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297

>  <Formula> (121)
C21H21N5

>  <MolWeight> (121)
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>  <Cat> (121)
S1476

>  <Name> (121)
SB 525334

>  <Synonyms> (121)
N/A

>  <Target> (121)
TGF-beta/Smad

>  <Form> (121)
Free Base

>  <CAS> (121)
356559-20-1

>  <URL> (121)
http://www.selleckchem.com/products/SB-525334.html

$$$$
VX-222.cdx
csChFnd80/08142017482D

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298

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>  <Synonyms> (122)
N/A

>  <Target> (122)
HCV Protease

>  <Form> (122)
Free Base

>  <CAS> (122)
1026785-55-6

>  <URL> (122)
http://www.selleckchem.com/products/VX-222.html

$$$$
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csChFnd80/08142017482D

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>  <Mol_ID> (123)
300

>  <Formula> (123)
C40H50N8O6

>  <MolWeight> (123)
738.875

>  <Cat> (123)
S1482

>  <Name> (123)
Daclatasvir (BMS-790052)

>  <Synonyms> (123)
N/A

>  <Target> (123)
HCV Protease

>  <Form> (123)
Free Base

>  <CAS> (123)
1009119-64-5

>  <URL> (123)
http://www.selleckchem.com/products/BMS-790052.html

$$$$
MC-1568.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (124)
302

>  <Formula> (124)
C17H15FN2O3

>  <MolWeight> (124)
314.3110032

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MC1568

>  <Synonyms> (124)
N/A

>  <Target> (124)
HDAC 

>  <Form> (124)
Free Base

>  <CAS> (124)
852475-26-4

>  <URL> (124)
http://www.selleckchem.com/products/MC1568.html

$$$$

csChFnd80/08142017482D

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>  <Mol_ID> (125)
307

>  <Formula> (125)
C14H16ClN3O4S2

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389.87754

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PIK-93

>  <Synonyms> (125)
N/A

>  <Target> (125)
PI3K, VEGFR

>  <Form> (125)
Free Base

>  <CAS> (125)
593960-11-3

>  <URL> (125)
http://www.selleckchem.com/products/PIK-93.html

$$$$
Fludarabine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (126)
309

>  <Formula> (126)
C10H12FN5O4

>  <MolWeight> (126)
285.2317832

>  <Cat> (126)
S1491

>  <Name> (126)
Fludarabine (Fludara)

>  <Synonyms> (126)
F-ara-A, NSC 118218 

>  <Target> (126)
STAT, DNA/RNA Synthesis

>  <Form> (126)
Free Base

>  <CAS> (126)
21679-14-1

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

$$$$
SB 939.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (127)
316

>  <Formula> (127)
C20H30N4O2

>  <MolWeight> (127)
358.4778

>  <Cat> (127)
S1515

>  <Name> (127)
SB939 (Pracinostat)

>  <Synonyms> (127)
N/A 

>  <Target> (127)
HDAC

>  <Form> (127)
Free Base

>  <CAS> (127)
929016-96-6

>  <URL> (127)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (128)
317

>  <Formula> (128)
C24H22O6

>  <MolWeight> (128)
406.42788

>  <Cat> (128)
S2238

>  <Name> (128)
Palomid 529

>  <Synonyms> (128)
P529

>  <Target> (128)
mTOR

>  <Form> (128)
Free Base

>  <CAS> (128)
914913-88-5

>  <URL> (128)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (129)
318

>  <Formula> (129)
C31H29N5O6S

>  <MolWeight> (129)
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XL765

>  <Synonyms> (129)
N/A 

>  <Target> (129)
PI3K, mTOR

>  <Form> (129)
Free Base

>  <CAS> (129)
1349796-36-6

>  <URL> (129)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
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csChFnd80/08142017482D

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http://www.selleckchem.com/products/A-966492.html

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Hesperadin .cdx
csChFnd80/08142017482D

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Hesperadin

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Aurora Kinase

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Free Base

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422513-13-1

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

$$$$
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1009298-09-2

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EX527.cdx
csChFnd80/08142017482D

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>  <Synonyms> (134)
N/A 

>  <Target> (134)
Akt, PDK-1

>  <Form> (134)
Free Base

>  <CAS> (134)
1191951-57-1

>  <URL> (134)
http://www.selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/08142017482D

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344

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C20H20ClN3

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AT7867

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N/A

>  <Target> (135)
Akt, S6 kinase

>  <Form> (135)
Free Base

>  <CAS> (135)
857531-00-1

>  <URL> (135)
http://www.selleckchem.com/products/AT7867.html

$$$$
KU-60019.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (136)
350

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C30H33N3O5S

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S1570

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KU-60019

>  <Synonyms> (136)
N/A

>  <Target> (136)
ATM 

>  <Form> (136)
Free Base

>  <CAS> (136)
925701-49-1

>  <URL> (136)
http://www.selleckchem.com/products/KU-60019.html

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

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>  <Mol_ID> (137)
352

>  <Formula> (137)
C14H18ClN3O2S

>  <MolWeight> (137)
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>  <Cat> (137)
S1573

>  <Name> (137)
Fasudil HCl (HA-1077)

>  <Synonyms> (137)
AT-877 

>  <Target> (137)
ROCK

>  <Form> (137)
Hydrochloride

>  <CAS> (137)
105628-07-7

>  <URL> (137)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (138)
353

>  <Formula> (138)
C31H37N5O3

>  <MolWeight> (138)
527.65718

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S1574

>  <Name> (138)
BIRB 796 (Doramapimod)

>  <Synonyms> (138)
N/A

>  <Target> (138)
p38 MAPK

>  <Form> (138)
Free Base

>  <CAS> (138)
285983-48-4

>  <URL> (138)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Apixaban.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (139)
357

>  <Formula> (139)
C25H25N5O4

>  <MolWeight> (139)
459.4971

>  <Cat> (139)
S1593

>  <Name> (139)
Apixaban

>  <Synonyms> (139)
N/A

>  <Target> (139)
Factor Xa 

>  <Form> (139)
Free Base

>  <CAS> (139)
503612-47-3

>  <URL> (139)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (140)
358

>  <Formula> (140)
C19H27N3O4

>  <MolWeight> (140)
361.43538

>  <Cat> (140)
S1594

>  <Name> (140)
Semagacestat (LY450139)

>  <Synonyms> (140)
LY-450139, LY450139

>  <Target> (140)
Gamma-secretase

>  <Form> (140)
Free Base

>  <CAS> (140)
425386-60-3

>  <URL> (140)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/08142017482D

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>  <Mol_ID> (141)
360

>  <Formula> (141)
C27H30Cl2F2N6O

>  <MolWeight> (141)
563.4695064

>  <Cat> (141)
S2686

>  <Name> (141)
NVP-BSK805 2HCl

>  <Synonyms> (141)
N/A

>  <Target> (141)
JAK

>  <Form> (141)
HCl

>  <CAS> (141)
1092499-93-8 (free base)

>  <URL> (141)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/08142017482D

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    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> (142)
368

>  <Formula> (142)
C29H35NO2

>  <MolWeight> (142)
429.5937

>  <Cat> (142)
S2606

>  <Name> (142)
Mifepristone (Mifeprex)

>  <Synonyms> (142)
RU-486, Mifegyne 

>  <Target> (142)
Estrogen/progestogen Receptor

>  <Form> (142)
Free Base

>  <CAS> (142)
84371-65-3

>  <URL> (142)
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> (143)
374

>  <Formula> (143)
C5H9NO3S

>  <MolWeight> (143)
163.19486

>  <Cat> (143)
S1623

>  <Name> (143)
Acetylcysteine

>  <Synonyms> (143)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (143)
AChR

>  <Form> (143)
Free Base

>  <CAS> (143)
616-91-1

>  <URL> (143)
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> (144)
379

>  <Formula> (144)
C29H53NO5

>  <MolWeight> (144)
495.73482

>  <Cat> (144)
S1629

>  <Name> (144)
Orlistat (Alli, Xenical)

>  <Synonyms> (144)
Tetrahydrolipstatin

>  <Target> (144)
Lipase

>  <Form> (144)
Free Base

>  <CAS> (144)
96829-58-2

>  <URL> (144)
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> (145)
380

>  <Formula> (145)
C5H4N4O

>  <MolWeight> (145)
136.11146

>  <Cat> (145)
S1630

>  <Name> (145)
Allopurinol (Zyloprim)

>  <Synonyms> (145)
Aloprim

>  <Target> (145)
Others

>  <Form> (145)
Free Base

>  <CAS> (145)
315-30-0

>  <URL> (145)
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> (146)
381

>  <Formula> (146)
C5H4N4NaO+

>  <MolWeight> (146)
159.10123

>  <Cat> (146)
S1631

>  <Name> (146)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (146)
 Lopurin, Zyloprim, Aloprim

>  <Target> (146)
Others

>  <Form> (146)
Sodium Salt

>  <CAS> (146)
17795-21-0

>  <URL> (146)
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> (147)
390

>  <Formula> (147)
C15H22O5

>  <MolWeight> (147)
282.33218

>  <Cat> (147)
S1282

>  <Name> (147)
Artemisinin

>  <Synonyms> (147)
Qinghaosu

>  <Target> (147)
Antifection

>  <Form> (147)
Free Base

>  <CAS> (147)
63968-64-9

>  <URL> (147)
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> (148)
391

>  <Formula> (148)
C19H28O8

>  <MolWeight> (148)
384.42082

>  <Cat> (148)
S2265

>  <Name> (148)
Artesunate

>  <Synonyms> (148)
N/A

>  <Target> (148)
STAT

>  <Form> (148)
Free Base

>  <CAS> (148)
88495-63-0

>  <URL> (148)
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> (149)
395

>  <Formula> (149)
C13H12O2

>  <MolWeight> (149)
200.23318

>  <Cat> (149)
S1652

>  <Name> (149)
Monobenzone (Benoquin)

>  <Synonyms> (149)
Benoquin

>  <Target> (149)
Tyrosinase

>  <Form> (149)
Free Base

>  <CAS> (149)
103-16-2

>  <URL> (149)
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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (150)
408

>  <Formula> (150)
C11H12Cl2N2O5

>  <MolWeight> (150)
323.12938

>  <Cat> (150)
S1677

>  <Name> (150)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (150)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (150)
Antifection

>  <Form> (150)
Free Base

>  <CAS> (150)
56-75-7

>  <URL> (150)
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> (151)
410

>  <Formula> (151)
C7H7NO3

>  <MolWeight> (151)
153.13538

>  <Cat> (151)
S1681

>  <Name> (151)
Mesalamine (Lialda)

>  <Synonyms> (151)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (151)
I¦ÊB/IKK

>  <Form> (151)
Free Base

>  <CAS> (151)
89-57-6

>  <URL> (151)
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> (152)
416

>  <Formula> (152)
C6H14O6S2

>  <MolWeight> (152)
246.30176

>  <Cat> (152)
S1692

>  <Name> (152)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (152)
Myleran, Busulfex

>  <Target> (152)
NULL

>  <Form> (152)
Free Base

>  <CAS> (152)
55-98-1

>  <URL> (152)
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> (153)
417

>  <Formula> (153)
C9H11F2N3O4

>  <MolWeight> (153)
263.1981464

>  <Cat> (153)
S1714

>  <Name> (153)
Gemcitabine (Gemzar)

>  <Synonyms> (153)
Gemzar

>  <Target> (153)
Autophagy,DNA/RNA Synthesis

>  <Form> (153)
Free Base

>  <CAS> (153)
95058-81-4 

>  <URL> (153)
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> (154)
418

>  <Formula> (154)
C15H12N2O

>  <MolWeight> (154)
236.26858

>  <Cat> (154)
S1693

>  <Name> (154)
Carbamazepine (Carbatrol)

>  <Synonyms> (154)
Equetro, Tegretol, Biston 

>  <Target> (154)
Autophagy,Sodium Channel

>  <Form> (154)
Free Base

>  <CAS> (154)
298-46-4

>  <URL> (154)
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> (155)
419

>  <Formula> (155)
C21H30O5

>  <MolWeight> (155)
362.4599

>  <Cat> (155)
S1696

>  <Name> (155)
Hydrocortisone (Cortisol)

>  <Synonyms> (155)
Cortisol

>  <Target> (155)
Glucocorticoid Receptor

>  <Form> (155)
Free Base

>  <CAS> (155)
50-23-7

>  <URL> (155)
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> (156)
422

>  <Formula> (156)
C16H31NaO4

>  <MolWeight> (156)
310.40471

>  <Cat> (156)
S1703

>  <Name> (156)
Divalproex sodium

>  <Synonyms> (156)
Depakote, Epival

>  <Target> (156)
HDAC

>  <Form> (156)
Sodium Salt

>  <CAS> (156)
76584-70-8

>  <URL> (156)
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> (157)
441

>  <Formula> (157)
C11H15NO5

>  <MolWeight> (157)
241.2405

>  <Cat> (157)
S1736

>  <Name> (157)
Methocarbamol (Robaxin)

>  <Synonyms> (157)
Robaxin

>  <Target> (157)
Carbonic Anhydrase

>  <Form> (157)
Free Base

>  <CAS> (157)
532-03-6

>  <URL> (157)
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> (158)
443

>  <Formula> (158)
C10H7N3S

>  <MolWeight> (158)
201.24768

>  <Cat> (158)
S1739

>  <Name> (158)
Thiabendazole

>  <Synonyms> (158)
Mintezol, Equizole

>  <Target> (158)
P450 (e.g. CYP17)

>  <Form> (158)
Free Base

>  <CAS> (158)
148-79-8

>  <URL> (158)
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> (159)
446

>  <Formula> (159)
C21H26N2O7

>  <MolWeight> (159)
418.44034

>  <Cat> (159)
S1747

>  <Name> (159)
Nimodipine (Nimotop)

>  <Synonyms> (159)
Nimotop

>  <Target> (159)
Autophagy,Calcium Channel

>  <Form> (159)
Free Base

>  <CAS> (159)
66085-59-4

>  <URL> (159)
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> (160)
454

>  <Formula> (160)
C22H24N2O9

>  <MolWeight> (160)
460.43396

>  <Cat> (160)
S1773

>  <Name> (160)
Oxytetracycline (Terramycin)

>  <Synonyms> (160)
Terramycin, Liquamycin

>  <Target> (160)
NULL

>  <Form> (160)
Free Base

>  <CAS> (160)
79-57-2

>  <URL> (160)
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> (161)
455

>  <Formula> (161)
C5H5N5S

>  <MolWeight> (161)
167.1917

>  <Cat> (161)
S1774

>  <Name> (161)
Thioguanine

>  <Synonyms> (161)
6-Thioguanine

>  <Target> (161)
Others

>  <Form> (161)
Free Base

>  <CAS> (161)
154-42-7

>  <URL> (161)
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> (162)
458

>  <Formula> (162)
C10H11F3N2O5

>  <MolWeight> (162)
296.1999496

>  <Cat> (162)
S1778

>  <Name> (162)
Trifluridine (Viroptic)

>  <Synonyms> (162)
Viroptic, Trifluorothymidine

>  <Target> (162)
NULL

>  <Form> (162)
Free Base

>  <CAS> (162)
70-00-8

>  <URL> (162)
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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (163)
459

>  <Formula> (163)
C8H12N4O5

>  <MolWeight> (163)
244.20468

>  <Cat> (163)
S1782

>  <Name> (163)
Azacitidine (Vidaza)

>  <Synonyms> (163)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (163)
DNA/RNA Synthesis

>  <Form> (163)
Free Base

>  <CAS> (163)
320-67-2

>  <URL> (163)
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> (164)
460

>  <Formula> (164)
C10H13N5O4

>  <MolWeight> (164)
267.24132

>  <Cat> (164)
S1784

>  <Name> (164)
Vidarabine (Vira-A)

>  <Synonyms> (164)
Vira-A

>  <Target> (164)
5-alpha Reductase 

>  <Form> (164)
Free Base

>  <CAS> (164)
5536-17-4

>  <URL> (164)
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
   16.7439    4.8903    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
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   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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 13 14  2  0  0  0  0
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  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
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 29 30  1  0  0  0  0
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 29 35  1  1  0  0  0
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 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (165)
461

>  <Formula> (165)
C32H32O13S

>  <MolWeight> (165)
656.65368

>  <Cat> (165)
S1787

>  <Name> (165)
Teniposide (Vumon)

>  <Synonyms> (165)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (165)
Topoisomerase

>  <Form> (165)
Free Base

>  <CAS> (165)
29767-20-2

>  <URL> (165)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/08142017482D

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 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
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 29 41  1  0  0  0  0
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M  END
>  <Mol_ID> (166)
462

>  <Formula> (166)
C43H51N3O11

>  <MolWeight> (166)
785.87854

>  <Cat> (166)
S1790

>  <Name> (166)
Rifaximin (Xifaxan)

>  <Synonyms> (166)
Rifacol, Fatroximin

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
80621-81-4

>  <URL> (166)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
CEENU (lomustine).cdx
csChFnd80/08142017482D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (167)
476

>  <Formula> (167)
C9H16ClN3O2

>  <MolWeight> (167)
233.69524

>  <Cat> (167)
S1840

>  <Name> (167)
Lomustine (CeeNU)

>  <Synonyms> (167)
CCNU 

>  <Target> (167)
DNA/RNA Synthesis

>  <Form> (167)
Free Base

>  <CAS> (167)
13010-47-4

>  <URL> (167)
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
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (168)
480

>  <Formula> (168)
C15H10O4

>  <MolWeight> (168)
254.2375

>  <Cat> (168)
S1849

>  <Name> (168)
Daidzein

>  <Synonyms> (168)
N/A

>  <Target> (168)
Others

>  <Form> (168)
Free Base

>  <CAS> (168)
486-66-8 

>  <URL> (168)
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> (169)
482

>  <Formula> (169)
C6H7N3O

>  <MolWeight> (169)
137.13928

>  <Cat> (169)
S1937

>  <Name> (169)
Isoniazid (Tubizid)

>  <Synonyms> (169)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (169)
Angiogenesis

>  <Form> (169)
Free Base

>  <CAS> (169)
54-85-3

>  <URL> (169)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/08142017482D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  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
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M  END
>  <Mol_ID> (170)
483

>  <Formula> (170)
C18H20FN3O4

>  <MolWeight> (170)
361.3675032

>  <Cat> (170)
S1940

>  <Name> (170)
Levofloxacin (Levaquin)

>  <Synonyms> (170)
Fluoroquinolone

>  <Target> (170)
Topoisomerase

>  <Form> (170)
Free Base

>  <CAS> (170)
100986-85-4

>  <URL> (170)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
MENADIONE (menadione).cdx
csChFnd80/08142017482D

 13 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 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> (171)
485

>  <Formula> (171)
C11H8O2

>  <MolWeight> (171)
172.18002

>  <Cat> (171)
S1949

>  <Name> (171)
Menadione

>  <Synonyms> (171)
Vitamin K3

>  <Target> (171)
DNA/RNA Synthesis,phosphatase

>  <Form> (171)
Free Base

>  <CAS> (171)
58-27-5

>  <URL> (171)
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
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  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (172)
486

>  <Formula> (172)
C4H12ClN5

>  <MolWeight> (172)
165.62458

>  <Cat> (172)
S1950

>  <Name> (172)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (172)
Glucophage, Riomet, Diabex

>  <Target> (172)
Others

>  <Form> (172)
Hydrochloride

>  <CAS> (172)
1115-70-4

>  <URL> (172)
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
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    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  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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M  END
>  <Mol_ID> (173)
487

>  <Formula> (173)
C12H8O4

>  <MolWeight> (173)
216.18952

>  <Cat> (173)
S1952

>  <Name> (173)
Methoxsalen (Oxsoralen)

>  <Synonyms> (173)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (173)
P450 (e.g. CYP17)

>  <Form> (173)
Free Base

>  <CAS> (173)
298-81-7

>  <URL> (173)
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
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   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
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 29 32  1  0  0  0  0
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 35 36  2  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (174)
492

>  <Formula> (174)
C32H37NO8

>  <MolWeight> (174)
563.63808

>  <Cat> (174)
S1972

>  <Name> (174)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (174)
Istubal

>  <Target> (174)
Estrogen/progestogen Receptor

>  <Form> (174)
Citrate

>  <CAS> (174)
54965-24-1

>  <URL> (174)
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
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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (175)
495

>  <Formula> (175)
C7H10N2OS

>  <MolWeight> (175)
170.2321

>  <Cat> (175)
S1988

>  <Name> (175)
Propylthiouracil

>  <Synonyms> (175)
6-n-Propylthiouracil

>  <Target> (175)
Others

>  <Form> (175)
Free Base

>  <CAS> (175)
51-52-5

>  <URL> (175)
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
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (176)
504

>  <Formula> (176)
C25H22O10

>  <MolWeight> (176)
482.43618

>  <Cat> (176)
S2358

>  <Name> (176)
Silymarin (Silybin B)

>  <Synonyms> (176)
Silybin B, Silibinin B

>  <Target> (176)
NULL

>  <Form> (176)
Free Base

>  <CAS> (176)
65666-07-1

>  <URL> (176)
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> (177)
507

>  <Formula> (177)
C20H20O7

>  <MolWeight> (177)
372.3686

>  <Cat> (177)
S2363

>  <Name> (177)
Tangeretin (Tangeritin)

>  <Synonyms> (177)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (177)
ROS

>  <Form> (177)
Free Base

>  <CAS> (177)
481-53-8

>  <URL> (177)
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> (178)
509

>  <Formula> (178)
C19H18O3

>  <MolWeight> (178)
294.34442

>  <Cat> (178)
S2365

>  <Name> (178)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (178)
Tanshinone B, Tanshinone II

>  <Target> (178)
Lipase

>  <Form> (178)
Free Base

>  <CAS> (178)
568-72-9

>  <URL> (178)
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
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   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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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 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
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 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> (179)
511

>  <Formula> (179)
C33H42O19

>  <MolWeight> (179)
742.67518

>  <Cat> (179)
S2369

>  <Name> (179)
Troxerutin

>  <Synonyms> (179)
Trihydroxyethylrutin, Troxerutin

>  <Target> (179)
Thrombin

>  <Form> (179)
Free Base

>  <CAS> (179)
7085-55-4

>  <URL> (179)
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
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    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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    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (180)
517

>  <Formula> (180)
C21H22O9

>  <MolWeight> (180)
418.39398

>  <Cat> (180)
S2375

>  <Name> (180)
Aloin (Barbaloin)

>  <Synonyms> (180)
Barbaloin

>  <Target> (180)
Tyrosinase

>  <Form> (180)
Free Base

>  <CAS> (180)
1415-73-2 

>  <URL> (180)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Indirubin.cdx
csChFnd80/08142017482D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (181)
527

>  <Formula> (181)
C16H10N2O2

>  <MolWeight> (181)
262.2628

>  <Cat> (181)
S2386

>  <Name> (181)
Indirubin

>  <Synonyms> (181)
N/A

>  <Target> (181)
GSK-3

>  <Form> (181)
Free Base

>  <CAS> (181)
479-41-4 

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/08142017482D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4005    1.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6293    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (182)
530

>  <Formula> (182)
C27H34O14

>  <MolWeight> (182)
582.55046

>  <Cat> (182)
S2389

>  <Name> (182)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (182)
Naringin DC

>  <Target> (182)
Phospholipase (e.g. PLA)

>  <Form> (182)
Free Base

>  <CAS> (182)
18916-17-1

>  <URL> (182)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

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

 40 44  0  0  0  0  0  0  0  0999 V2000
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    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (183)
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>  <MolWeight> (183)
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>  <Name> (183)
AMG458

>  <Synonyms> (183)
N/A

>  <Target> (183)
c-Met

>  <Form> (183)
Free Base

>  <CAS> (183)
913376-83-7 

>  <URL> (183)
http://www.selleckchem.com/products/amg458.html

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

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>  <Mol_ID> (184)
546

>  <Formula> (184)
C15H17FN4O3

>  <MolWeight> (184)
320.3188832

>  <Cat> (184)
S1756

>  <Name> (184)
Enoxacin (Penetrex)

>  <Synonyms> (184)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (184)
Topoisomerase

>  <Form> (184)
Free Base

>  <CAS> (184)
74011-58-8

>  <URL> (184)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/08142017482D

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548

>  <Formula> (185)
C24H31N3O3

>  <MolWeight> (185)
409.52124

>  <Cat> (185)
S1163

>  <Name> (185)
Onalespib (AT13387)

>  <Synonyms> (185)
N/A

>  <Target> (185)
HSP

>  <Form> (185)
Free Base

>  <CAS> (185)
912999-49-6

>  <URL> (185)
http://www.selleckchem.com/products/at13387.html

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

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>  <Mol_ID> (186)
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>  <Formula> (186)
C20H17Cl2N9O2

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>  <Name> (186)
CHIR-98014

>  <Synonyms> (186)
N/A

>  <Target> (186)
GSK-3

>  <Form> (186)
Free Base

>  <CAS> (186)
252935-94-7

>  <URL> (186)
http://www.selleckchem.com/products/chir-98014.html

$$$$
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N/A 

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HSP

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Free Base

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888216-25-9

>  <URL> (187)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

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552

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GW788388

>  <Synonyms> (188)
N/A

>  <Target> (188)
TGF-beta/Smad

>  <Form> (188)
Free Base

>  <CAS> (188)
452342-67-5

>  <URL> (188)
http://www.selleckchem.com/products/gw788388.html

$$$$
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csChFnd80/08142017482D

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555

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C32H29F3N6O6

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650.6044696

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>  <Name> (189)
NVP-BGT226

>  <Synonyms> (189)
N/A 

>  <Target> (189)
PI3K, mTOR

>  <Form> (189)
Maleate

>  <CAS> (189)
1245537-68-1

>  <URL> (189)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (190)
557

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C25H21N7O3

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>  <Cat> (190)
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>  <Name> (190)
YM201636

>  <Synonyms> (190)
N/A

>  <Target> (190)
PI3K 

>  <Form> (190)
Free Base

>  <CAS> (190)
371942-69-7

>  <URL> (190)
http://www.selleckchem.com/products/ym201636.html

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

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M  END
>  <Mol_ID> (191)
559

>  <Formula> (191)
C25H30ClI2NO3

>  <MolWeight> (191)
681.77254

>  <Cat> (191)
S1979

>  <Name> (191)
Amiodarone HCl

>  <Synonyms> (191)
N/A

>  <Target> (191)
Potassium Channel

>  <Form> (191)
Hydrochloride

>  <CAS> (191)
19774-82-4

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

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

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M  END
>  <Mol_ID> (192)
561

>  <Formula> (192)
C30H42N2O9

>  <MolWeight> (192)
574.66248

>  <Cat> (192)
S2685

>  <Name> (192)
KW-2478

>  <Synonyms> (192)
N/A

>  <Target> (192)
HSP

>  <Form> (192)
Free Base

>  <CAS> (192)
819812-04-9

>  <URL> (192)
http://www.selleckchem.com/products/kw-2478.html

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

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M  END
>  <Mol_ID> (193)
562

>  <Formula> (193)
C6H7N5

>  <MolWeight> (193)
149.15328

>  <Cat> (193)
S2767

>  <Name> (193)
3-Methyladenine (3-MA)

>  <Synonyms> (193)
3-MA

>  <Target> (193)
PI3K

>  <Form> (193)
Free Base

>  <CAS> (193)
5142-23-4

>  <URL> (193)
http://www.selleckchem.com/products/3-methyladenine.html

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

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>  <Mol_ID> (194)
564

>  <Formula> (194)
C23H26IN7O2S

>  <MolWeight> (194)
591.46771

>  <Cat> (194)
S1274

>  <Name> (194)
BX-795

>  <Synonyms> (194)
N/A

>  <Target> (194)
PDK-1, IKK

>  <Form> (194)
Free Base

>  <CAS> (194)
702675-74-9

>  <URL> (194)
http://www.selleckchem.com/products/bx-795.html

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

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847499-27-8

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http://www.selleckchem.com/products/cep-18770.html

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1339928-25-4

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TGF-beta/Smad 

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Free Base

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694433-59-5

>  <URL> (200)
http://www.selleckchem.com/products/sb-505124.html

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csChFnd80/08142017482D

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Nocodazole

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N/A 

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Microtubule Associated

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Free Base

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31430-18-9

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

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Free Base

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95809-78-2

>  <URL> (202)
http://www.selleckchem.com/products/cpi-613.html

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Free Base

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1373615-35-0

>  <URL> (203)
http://www.selleckchem.com/products/pf-5274857.html

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csChFnd80/08142017482D

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M  END
>  <Mol_ID> (209)
606

>  <Formula> (209)
C26H22N2O2

>  <MolWeight> (209)
394.46508

>  <Cat> (209)
S2804

>  <Name> (209)
Sirtinol

>  <Synonyms> (209)
N/A 

>  <Target> (209)
Sirtuin 

>  <Form> (209)
Free Base

>  <CAS> (209)
410536-97-9

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

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

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M  END
>  <Mol_ID> (210)
610

>  <Formula> (210)
C41H42N4O8

>  <MolWeight> (210)
718.79418

>  <Cat> (210)
S1786

>  <Name> (210)
Verteporfin (Visudyne)

>  <Synonyms> (210)
Visudyne

>  <Target> (210)
5-alpha Reductase 

>  <Form> (210)
Free Base

>  <CAS> (210)
129497-78-5

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

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

 56 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (211)
611

>  <Formula> (211)
C38H54N6O11S

>  <MolWeight> (211)
802.93396

>  <Cat> (211)
S1457

>  <Name> (211)
Atazanavir sulfate

>  <Synonyms> (211)
BMS-232632-05, Reyataz 

>  <Target> (211)
HIV Protease

>  <Form> (211)
Sulfate

>  <CAS> (211)
229975-97-7

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

$$$$
GDC-0068.cdx
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
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1223001-51-1

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1217486-61-7

>  <URL> (214)
http://www.selleckchem.com/products/byl719.html

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1257704-57-6

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M  END
>  <Mol_ID> (216)
621

>  <Formula> (216)
C15H15N3O2

>  <MolWeight> (216)
269.2985

>  <Cat> (216)
S2818

>  <Name> (216)
CI994 (Tacedinaline)

>  <Synonyms> (216)
PD-123654 

>  <Target> (216)
HDAC

>  <Form> (216)
Free Base

>  <CAS> (216)
112522-64-2

>  <URL> (216)
http://www.selleckchem.com/products/ci994-tacedinaline.html

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

 40 43  0  0  0  0  0  0  0  0999 V2000
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   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
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 27 29  2  0  0  0  0
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 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (217)
623

>  <Formula> (217)
C27H30ClNO10

>  <MolWeight> (217)
563.9808

>  <Cat> (217)
S3035

>  <Name> (217)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (217)
N/A 

>  <Target> (217)
Telomerase

>  <Form> (217)
Hydrochloride

>  <CAS> (217)
23541-50-6

>  <URL> (217)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Quercetin.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
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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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  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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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (218)
625

>  <Formula> (218)
C15H10O7

>  <MolWeight> (218)
302.2357

>  <Cat> (218)
S2391

>  <Name> (218)
Quercetin (Sophoretin)

>  <Synonyms> (218)
Meletin, Quercetine

>  <Target> (218)
PI3K, PKC, Src, Sirtuin

>  <Form> (218)
Free Base

>  <CAS> (218)
117-39-5

>  <URL> (218)
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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (219)
628

>  <Formula> (219)
C15H12O5

>  <MolWeight> (219)
272.25278

>  <Cat> (219)
S2394

>  <Name> (219)
Naringenin

>  <Synonyms> (219)
N/A

>  <Target> (219)
P450

>  <Form> (219)
Free Base

>  <CAS> (219)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (220)
629

>  <Formula> (220)
C14H20O7

>  <MolWeight> (220)
300.3044

>  <Cat> (220)
S2396

>  <Name> (220)
Salidroside (Rhodioloside)

>  <Synonyms> (220)
Rhodioloside

>  <Target> (220)
Others

>  <Form> (220)
Free Base

>  <CAS> (220)
10338-51-9

>  <URL> (220)
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
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M  END
>  <Mol_ID> (221)
631

>  <Formula> (221)
C10H21Cl2N3OS

>  <MolWeight> (221)
302.26424

>  <Cat> (221)
S2011

>  <Name> (221)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (221)
Mirapex 

>  <Target> (221)
Dopamine Receptor

>  <Form> (221)
Dihydrochloride monohydrate

>  <CAS> (221)
191217-81-9

>  <URL> (221)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (222)
640

>  <Formula> (222)
C17H14Cl2F2N2O3

>  <MolWeight> (222)
403.2074664

>  <Cat> (222)
S2131

>  <Name> (222)
Roflumilast (Daxas)

>  <Synonyms> (222)
Daxas

>  <Target> (222)
PDE

>  <Form> (222)
Free Base

>  <CAS> (222)
162401-32-3

>  <URL> (222)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

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

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (223)
644

>  <Formula> (223)
C24H31FO6

>  <MolWeight> (223)
434.4977432

>  <Cat> (223)
S3124

>  <Name> (223)
Dexamethasone acetate

>  <Synonyms> (223)
N/A

>  <Target> (223)
IL Receptor,Autophagy

>  <Form> (223)
Free Base

>  <CAS> (223)
1177-87-3

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

$$$$
LDE225.cdx
csChFnd80/08142017482D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (224)
653

>  <Formula> (224)
C26H26F3N3O3

>  <MolWeight> (224)
485.4981496

>  <Cat> (224)
S2151

>  <Name> (224)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (224)
N/A 

>  <Target> (224)
Smoothened

>  <Form> (224)
Free Base

>  <CAS> (224)
956697-53-3

>  <URL> (224)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (225)
655

>  <Formula> (225)
C20H20N4O

>  <MolWeight> (225)
332.399

>  <Cat> (225)
S2158

>  <Name> (225)
KW 2449

>  <Synonyms> (225)
N/A

>  <Target> (225)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (225)
Free Base

>  <CAS> (225)
1000669-72-6

>  <URL> (225)
http://www.selleckchem.com/products/KW-2449.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (226)
658

>  <Formula> (226)
C24H30ClN3O5

>  <MolWeight> (226)
475.9651

>  <Cat> (226)
S2170

>  <Name> (226)
ITF2357 (Givinostat)

>  <Synonyms> (226)
N/A 

>  <Target> (226)
HDAC 

>  <Form> (226)
Chloride

>  <CAS> (226)
732302-99-7

>  <URL> (226)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (227)
659

>  <Formula> (227)
C9H6O4

>  <MolWeight> (227)
178.14154

>  <Cat> (227)
S2554

>  <Name> (227)
Daphnetin

>  <Synonyms> (227)
N/A 

>  <Target> (227)
DNA/RNA Synthesis

>  <Form> (227)
Free Base

>  <CAS> (227)
486-35-1

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

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

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M  END
>  <Mol_ID> (228)
660

>  <Formula> (228)
C7H17Cl2N2O3P

>  <MolWeight> (228)
279.101241

>  <Cat> (228)
S2057

>  <Name> (228)
Cyclophosphamide monohydrate

>  <Synonyms> (228)
N/A

>  <Target> (228)
DNA alkylator

>  <Form> (228)
Monohydrate

>  <CAS> (228)
6055-19-2

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

$$$$
AG14361.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (229)
661

>  <Formula> (229)
C19H20N4O

>  <MolWeight> (229)
320.3883

>  <Cat> (229)
S2178

>  <Name> (229)
AG14361

>  <Synonyms> (229)
N/A

>  <Target> (229)
PARP

>  <Form> (229)
Free Base

>  <CAS> (229)
328543-09-5

>  <URL> (229)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (230)
662

>  <Formula> (230)
C23H25ClFN7O

>  <MolWeight> (230)
469.9423032

>  <Cat> (230)
S2179

>  <Name> (230)
Gandotinib (LY2784544)

>  <Synonyms> (230)
N/A

>  <Target> (230)
JAK 

>  <Form> (230)
Free Base

>  <CAS> (230)
1229236-86-5

>  <URL> (230)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/08142017482D

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Ixazomib (MLN2238)

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N/A

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Proteasome 

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Free Base

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1072833-77-2

>  <URL> (231)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
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Ixazomib Citrate (MLN9708)

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N/A

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Proteasome

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Free Base

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1201902-80-8

>  <URL> (232)
http://www.selleckchem.com/products/MLN9708.html

$$$$
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Pim

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Free Base

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1025065-69-3

>  <URL> (233)
http://www.selleckchem.com/products/SGI-1776.html

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900185-01-5 

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   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (235)
684

>  <Formula> (235)
C23H26F2N2O4

>  <MolWeight> (235)
432.4603464

>  <Cat> (235)
S2215

>  <Name> (235)
DAPT (GSI-IX)

>  <Synonyms> (235)
GSI-IX

>  <Target> (235)
Gamma-secretase, Beta Amyloid

>  <Form> (235)
Free Base

>  <CAS> (235)
208255-80-5

>  <URL> (235)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
irinotecan.cdx
csChFnd80/08142017482D

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 12  7  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (236)
686

>  <Formula> (236)
C33H45ClN4O9

>  <MolWeight> (236)
677.1848

>  <Cat> (236)
S2217

>  <Name> (236)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (236)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (236)
Topoisomerase

>  <Form> (236)
HCl & trihydrat

>  <CAS> (236)
136572-09-3

>  <URL> (236)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/08142017482D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (237)
687

>  <Formula> (237)
C16H16N6O

>  <MolWeight> (237)
308.33784

>  <Cat> (237)
S2218

>  <Name> (237)
Torkinib (PP242)

>  <Synonyms> (237)
TORKinib 

>  <Target> (237)
mTOR

>  <Form> (237)
Free Base

>  <CAS> (237)
1092351-67-1

>  <URL> (237)
http://www.selleckchem.com/products/PP242.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> (238)
690

>  <Formula> (238)
C22H18O11

>  <MolWeight> (238)
458.37172

>  <Cat> (238)
S2250

>  <Name> (238)
(-)-Epigallocatechin gallate

>  <Synonyms> (238)
EGCG

>  <Target> (238)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (238)
Free Base

>  <CAS> (238)
989-51-5

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

$$$$
Andrographolide.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (239)
696

>  <Formula> (239)
C20H30O5

>  <MolWeight> (239)
350.4492

>  <Cat> (239)
S2261

>  <Name> (239)
Andrographolide

>  <Synonyms> (239)
N/A

>  <Target> (239)
NF-¦ÊB

>  <Form> (239)
Free Base

>  <CAS> (239)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (240)
697

>  <Formula> (240)
C15H10O5

>  <MolWeight> (240)
270.2369

>  <Cat> (240)
S2262

>  <Name> (240)
Apigenin

>  <Synonyms> (240)
N/A

>  <Target> (240)
P450

>  <Form> (240)
Free Base

>  <CAS> (240)
520-36-5

>  <URL> (240)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/08142017482D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (241)
698

>  <Formula> (241)
C12H16O7

>  <MolWeight> (241)
272.25124

>  <Cat> (241)
S2263

>  <Name> (241)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (241)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (241)
Estrogen/progestogen Receptor

>  <Form> (241)
Free Base

>  <CAS> (241)
497-76-7

>  <URL> (241)
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
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M  END
>  <Mol_ID> (242)
700

>  <Formula> (242)
C30H48O5

>  <MolWeight> (242)
488.69912

>  <Cat> (242)
S2266

>  <Name> (242)
Asiatic acid

>  <Synonyms> (242)
N/A

>  <Target> (242)
p38 MAPK

>  <Form> (242)
Free Base

>  <CAS> (242)
464-92-6

>  <URL> (242)
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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M  END
>  <Mol_ID> (243)
704

>  <Formula> (243)
C21H18O11

>  <MolWeight> (243)
446.36102

>  <Cat> (243)
S2269

>  <Name> (243)
Baicalin

>  <Synonyms> (243)
N/A

>  <Target> (243)
GABA Receptor

>  <Form> (243)
Free Base

>  <CAS> (243)
21967-41-9

>  <URL> (243)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/08142017482D

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M  END
>  <Mol_ID> (244)
705

>  <Formula> (244)
C38H72N2O12

>  <MolWeight> (244)
748.98448

>  <Cat> (244)
s1835

>  <Name> (244)
Azithromycin

>  <Synonyms> (244)
CP-62993, XZ-450

>  <Target> (244)
autophagy

>  <Form> (244)
Free Base

>  <CAS> (244)
83905-01-5

>  <URL> (244)
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> (245)
706

>  <Formula> (245)
C24H33ClN4O6

>  <MolWeight> (245)
508.99502

>  <Cat> (245)
S2228

>  <Name> (245)
Belnacasan (VX-765)

>  <Synonyms> (245)
N/A

>  <Target> (245)
Caspase

>  <Form> (245)
Free Base

>  <CAS> (245)
273404-37-8

>  <URL> (245)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (246)
707

>  <Formula> (246)
C14H16O9

>  <MolWeight> (246)
328.27144

>  <Cat> (246)
S2270

>  <Name> (246)
Bergenin (Cuscutin)

>  <Synonyms> (246)
Cuscutin

>  <Target> (246)
Others

>  <Form> (246)
Free Base

>  <CAS> (246)
477-90-7

>  <URL> (246)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

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

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   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (247)
711

>  <Formula> (247)
C16H18O9

>  <MolWeight> (247)
354.30872

>  <Cat> (247)
S2280

>  <Name> (247)
Chlorogenic acid

>  <Synonyms> (247)
N/A

>  <Target> (247)
Others

>  <Form> (247)
Free Base

>  <CAS> (247)
327-97-9

>  <URL> (247)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/08142017482D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  3  7  1  0  0  0  0
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 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
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 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (248)
712

>  <Formula> (248)
C15H10O4

>  <MolWeight> (248)
254.2375

>  <Cat> (248)
S2281

>  <Name> (248)
Chrysin

>  <Synonyms> (248)
N/A

>  <Target> (248)
Others

>  <Form> (248)
Free Base

>  <CAS> (248)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/08142017482D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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  3 19  1  0  0  0  0
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 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (249)
714

>  <Formula> (249)
C19H20O3

>  <MolWeight> (249)
296.3603

>  <Cat> (249)
S2285

>  <Name> (249)
Cryptotanshinone

>  <Synonyms> (249)
N/A

>  <Target> (249)
STAT

>  <Form> (249)
Free Base

>  <CAS> (249)
35825-57-1

>  <URL> (249)
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
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    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
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (250)
715

>  <Formula> (250)
C20H25ClN2O5

>  <MolWeight> (250)
408.8759

>  <Cat> (250)
S1905

>  <Name> (250)
Amlodipine (Norvasc)

>  <Synonyms> (250)
Istin, Norvasc, Caduet

>  <Target> (250)
Calcium Channel

>  <Form> (250)
Free Base

>  <CAS> (250)
88150-42-9

>  <URL> (250)
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
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    7.2620    3.6313    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
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (251)
719

>  <Formula> (251)
C7H16ClNO3

>  <MolWeight> (251)
197.65984

>  <Cat> (251)
S2293

>  <Name> (251)
DL-Carnitine hydrochloride

>  <Synonyms> (251)
N/A

>  <Target> (251)
Others

>  <Form> (251)
Hydrochloride

>  <CAS> (251)
461-05-2

>  <URL> (251)
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
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    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> (252)
722

>  <Formula> (252)
C20H16N2O5

>  <MolWeight> (252)
364.35144

>  <Cat> (252)
S2423

>  <Name> (252)
10-Hydroxycamptothecin

>  <Synonyms> (252)
N/A 

>  <Target> (252)
Topoisomerase

>  <Form> (252)
Free Base

>  <CAS> (252)
19685-09-7

>  <URL> (252)
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
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    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (253)
723

>  <Formula> (253)
C15H10O6

>  <MolWeight> (253)
286.2363

>  <Cat> (253)
S2298

>  <Name> (253)
Fisetin (Fustel)

>  <Synonyms> (253)
Fustel, Viset

>  <Target> (253)
Sirtuin

>  <Form> (253)
Free Base

>  <CAS> (253)
528-48-3

>  <URL> (253)
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
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   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 17  1  0  0  0  0
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 21 22  1  0  0  0  0
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  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
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 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
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  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
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 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
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 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (254)
726

>  <Formula> (254)
C42H62O16

>  <MolWeight> (254)
822.93208

>  <Cat> (254)
S2302

>  <Name> (254)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (254)
N/A

>  <Target> (254)
Others

>  <Form> (254)
Free Base

>  <CAS> (254)
1405-86-3

>  <URL> (254)
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
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (255)
731

>  <Formula> (255)
C16H14O6

>  <MolWeight> (255)
302.27876

>  <Cat> (255)
S2308

>  <Name> (255)
Hesperetin

>  <Synonyms> (255)
N/A

>  <Target> (255)
Histamine Receptor

>  <Form> (255)
Free Base

>  <CAS> (255)
520-33-2

>  <URL> (255)
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
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   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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 10  8  1  1  0  0  0
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 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (256)
732

>  <Formula> (256)
C28H34O15

>  <MolWeight> (256)
610.56056

>  <Cat> (256)
S2309

>  <Name> (256)
Hesperidin

>  <Synonyms> (256)
N/A

>  <Target> (256)
NULL

>  <Form> (256)
Free Base

>  <CAS> (256)
520-26-3

>  <URL> (256)
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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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (257)
733

>  <Formula> (257)
C18H18O2

>  <MolWeight> (257)
266.33432

>  <Cat> (257)
S2310

>  <Name> (257)
Honokiol

>  <Synonyms> (257)
N/A

>  <Target> (257)
Akt, MEK

>  <Form> (257)
Free Base

>  <CAS> (257)
35354-74-6

>  <URL> (257)
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> (258)
736

>  <Formula> (258)
C9H9NO

>  <MolWeight> (258)
147.17386

>  <Cat> (258)
S2313

>  <Name> (258)
Indole-3-carbinol

>  <Synonyms> (258)
N/A

>  <Target> (258)
NF-¦ÊB

>  <Form> (258)
Free Base

>  <CAS> (258)
700-06-1

>  <URL> (258)
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
 12 14  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> (259)
737

>  <Formula> (259)
C15H10O6

>  <MolWeight> (259)
286.2363

>  <Cat> (259)
S2314

>  <Name> (259)
Kaempferol

>  <Synonyms> (259)
N/A

>  <Target> (259)
Estrogen/progestogen Receptor modulator

>  <Form> (259)
Free Base

>  <CAS> (259)
520-18-3

>  <URL> (259)
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    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    1.2082    0.0000 O   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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  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (260)
742

>  <Formula> (260)
C18H18O2

>  <MolWeight> (260)
266.33432

>  <Cat> (260)
S2321

>  <Name> (260)
Magnolol

>  <Synonyms> (260)
2,2'-Bichavicol

>  <Target> (260)
NF-¦ÊB

>  <Form> (260)
Free Base

>  <CAS> (260)
528-43-8

>  <URL> (260)
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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    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    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
  1 11  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (261)
744

>  <Formula> (261)
C15H12O8

>  <MolWeight> (261)
320.25098

>  <Cat> (261)
S2325

>  <Name> (261)
Morin hydrate (Aurantica)

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
Hydrate

>  <CAS> (261)
6202-27-3

>  <URL> (261)
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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (262)
745

>  <Formula> (262)
C15H10O8

>  <MolWeight> (262)
318.2351

>  <Cat> (262)
S2326

>  <Name> (262)
Myricetin (Cannabiscetin)

>  <Synonyms> (262)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (262)
NULL

>  <Form> (262)
Free Base

>  <CAS> (262)
529-44-2

>  <URL> (262)
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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    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> (263)
746

>  <Formula> (263)
C21H20O12

>  <MolWeight> (263)
464.3763

>  <Cat> (263)
S2327

>  <Name> (263)
Myricitrin (Myricitrine)

>  <Synonyms> (263)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (263)
PKC

>  <Form> (263)
Free Base

>  <CAS> (263)
17912-87-7

>  <URL> (263)
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> (264)
747

>  <Formula> (264)
C12H12N2O3

>  <MolWeight> (264)
232.23528

>  <Cat> (264)
S2328

>  <Name> (264)
Nalidixic acid (NegGram)

>  <Synonyms> (264)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (264)
Topoisomerase

>  <Form> (264)
Free Base

>  <CAS> (264)
389-08-2

>  <URL> (264)
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
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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> (265)
748

>  <Formula> (265)
C27H32O14

>  <MolWeight> (265)
580.53458

>  <Cat> (265)
S2329

>  <Name> (265)
Naringin (Naringoside)

>  <Synonyms> (265)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (265)
P450 (e.g. CYP17)

>  <Form> (265)
Free Base

>  <CAS> (265)
10236-47-2 

>  <URL> (265)
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> (266)
750

>  <Formula> (266)
C21H22O8

>  <MolWeight> (266)
402.39458

>  <Cat> (266)
S2333

>  <Name> (266)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (266)
N/A 

>  <Target> (266)
MMP

>  <Form> (266)
Free Base

>  <CAS> (266)
478-01-3

>  <URL> (266)
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> (267)
757

>  <Formula> (267)
C15H20O3

>  <MolWeight> (267)
248.3175

>  <Cat> (267)
S2341

>  <Name> (267)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (267)
N/A 

>  <Target> (267)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (267)
Free Base

>  <CAS> (267)
20554-84-1

>  <URL> (267)
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> (268)
758

>  <Formula> (268)
C15H14O5

>  <MolWeight> (268)
274.26866

>  <Cat> (268)
S2342

>  <Name> (268)
Phloretin

>  <Synonyms> (268)
Dihydronaringenin

>  <Target> (268)
SGLT

>  <Form> (268)
Free Base

>  <CAS> (268)
60-82-2

>  <URL> (268)
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> (269)
762

>  <Formula> (269)
C15H14O9

>  <MolWeight> (269)
338.26626

>  <Cat> (269)
S2347

>  <Name> (269)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (269)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (269)
Others

>  <Form> (269)
Dihydrate

>  <CAS> (269)
6151-25-3

>  <URL> (269)
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> (270)
764

>  <Formula> (270)
C27H30O16

>  <MolWeight> (270)
610.5175

>  <Cat> (270)
S2350

>  <Name> (270)
Rutin (Rutoside)

>  <Synonyms> (270)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (270)
NULL

>  <Form> (270)
Free Base

>  <CAS> (270)
153-18-4

>  <URL> (270)
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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    5.0324    4.8951    0.0000 C   0  0  0  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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    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (271)
766

>  <Formula> (271)
C20H36O2

>  <MolWeight> (271)
308.49864

>  <Cat> (271)
S2354

>  <Name> (271)
Sclareol

>  <Synonyms> (271)
N/A

>  <Target> (271)
Others

>  <Form> (271)
Free Base

>  <CAS> (271)
515-03-7

>  <URL> (271)
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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    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> (272)
767

>  <Formula> (272)
C15H12O8

>  <MolWeight> (272)
320.25098

>  <Cat> (272)
S2399

>  <Name> (272)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (272)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <CAS> (272)
27200-12-0

>  <URL> (272)
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> (273)
768

>  <Formula> (273)
C9H9NaO5

>  <MolWeight> (273)
220.15453

>  <Cat> (273)
S2401

>  <Name> (273)
Sodium Danshensu

>  <Synonyms> (273)
N/A

>  <Target> (273)
P450

>  <Form> (273)
Sodium Salt

>  <CAS> (273)
67920-52-9

>  <URL> (273)
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> (274)
770

>  <Formula> (274)
C15H22N2O

>  <MolWeight> (274)
246.34798

>  <Cat> (274)
S2405

>  <Name> (274)
Sophocarpine

>  <Synonyms> (274)
N/A

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <CAS> (274)
6483-15-4

>  <URL> (274)
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> (275)
771

>  <Formula> (275)
C15H10O4

>  <MolWeight> (275)
254.2375

>  <Cat> (275)
S2406

>  <Name> (275)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (275)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (275)
EGFR, mTOR

>  <Form> (275)
Free Base

>  <CAS> (275)
481-74-3

>  <URL> (275)
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> (276)
772

>  <Formula> (276)
C15H24O2

>  <MolWeight> (276)
236.34986

>  <Cat> (276)
S2407

>  <Name> (276)
Curcumol

>  <Synonyms> (276)
N/A

>  <Target> (276)
JAK

>  <Form> (276)
Free Base

>  <CAS> (276)
4871-97-0

>  <URL> (276)
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
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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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  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
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
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 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
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 49 44  1  0  0  0  0
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M  END
>  <Mol_ID> (277)
777

>  <Formula> (277)
C41H68O14

>  <MolWeight> (277)
784.97022

>  <Cat> (277)
S2415

>  <Name> (277)
Astragaloside A

>  <Synonyms> (277)
Cyclosiversioside F

>  <Target> (277)
Calcium Channel

>  <Form> (277)
Free Base

>  <CAS> (277)
83207-58-3

>  <URL> (277)
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
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (278)
780

>  <Formula> (278)
C9H10Cl3N3

>  <MolWeight> (278)
266.5548

>  <Cat> (278)
S2458

>  <Name> (278)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (278)
Catapres

>  <Target> (278)
Adrenergic Receptor

>  <Form> (278)
Hydrochloride

>  <CAS> (278)
4205-91-8

>  <URL> (278)
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
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8649    7.8626    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 24 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
>  <Mol_ID> (279)
792

>  <Formula> (279)
C29H34Cl2N2O2

>  <MolWeight> (279)
513.49846

>  <Cat> (279)
S2480

>  <Name> (279)
Loperamide hydrochloride

>  <Synonyms> (279)
N/A

>  <Target> (279)
Opioid Receptor

>  <Form> (279)
Hydrochloride

>  <CAS> (279)
34552-83-5

>  <URL> (279)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

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

 35 38  0  0  0  0  0  0  0  0999 V2000
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209984-57-6

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

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>  <Target> (281)
Aurora Kinase

>  <Form> (281)
Free Base

>  <CAS> (281)
934541-31-8

>  <URL> (281)
http://www.selleckchem.com/products/tak-901.html

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936091-14-4

>  <URL> (282)
http://www.selleckchem.com/products/tg101209.html

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>  <URL> (283)
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$$$$

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    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 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
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (284)
802

>  <Formula> (284)
C22H30Cl2N4O6

>  <MolWeight> (284)
517.4028

>  <Cat> (284)
S2485

>  <Name> (284)
Mitoxantrone 2HCl

>  <Synonyms> (284)
NSC-301739

>  <Target> (284)
Topoisomerase

>  <Form> (284)
Dihydrochloride

>  <CAS> (284)
70476-82-3

>  <URL> (284)
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
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (285)
806

>  <Formula> (285)
C18H20N2O6

>  <MolWeight> (285)
360.3612

>  <Cat> (285)
S2491

>  <Name> (285)
Nitrendipine

>  <Synonyms> (285)
N/A

>  <Target> (285)
Calcium Channel

>  <Form> (285)
Free Base

>  <CAS> (285)
39562-70-4

>  <URL> (285)
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
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
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 22 23  2  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> (286)
807

>  <Formula> (286)
C31H35N2NaO11

>  <MolWeight> (286)
634.60617

>  <Cat> (286)
S2492

>  <Name> (286)
Novobiocin sodium (Albamycin)

>  <Synonyms> (286)
Albamycin, Cathomycin

>  <Target> (286)
Topoisomerase

>  <Form> (286)
Sodium Salt

>  <CAS> (286)
1476-53-5

>  <URL> (286)
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
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (287)
812

>  <Formula> (287)
C25H17F2N5O3S

>  <MolWeight> (287)
505.4959864

>  <Cat> (287)
S2658

>  <Name> (287)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (287)
N/A 

>  <Target> (287)
PI3K, mTOR

>  <Form> (287)
Free Base

>  <CAS> (287)
1086062-66-9 

>  <URL> (287)
http://www.selleckchem.com/products/gsk2126458.html

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

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M  END
>  <Mol_ID> (288)
832

>  <Formula> (288)
C22H38O7

>  <MolWeight> (288)
414.53292

>  <Cat> (288)
S2532

>  <Name> (288)
L-Ascorbyl 6-palmitate

>  <Synonyms> (288)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (288)
Others

>  <Form> (288)
Free Base

>  <CAS> (288)
137-66-6

>  <URL> (288)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (289)
838

>  <Formula> (289)
C19H18ClN3O5S

>  <MolWeight> (289)
435.88132

>  <Cat> (289)
S3002

>  <Name> (289)
Rivaroxaban (Xarelto)

>  <Synonyms> (289)
N/A 

>  <Target> (289)
Factor Xa

>  <Form> (289)
Free Base

>  <CAS> (289)
366789-02-8

>  <URL> (289)
http://www.selleckchem.com/products/Rivaroxaban.html

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

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>  <Mol_ID> (290)
843

>  <Formula> (290)
C22H18FN7O

>  <MolWeight> (290)
415.4230232

>  <Cat> (290)
S2226

>  <Name> (290)
CAL-101 (GS-1101)

>  <Synonyms> (290)
CAL101

>  <Target> (290)
PI3K 

>  <Form> (290)
Free Base

>  <CAS> (290)
870281-82-6

>  <URL> (290)
http://www.selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
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PI3K 

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Free Base

>  <CAS> (291)
900185-02-6

>  <URL> (291)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/08142017482D

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APC

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Free Base

>  <CAS> (292)
901-47-3

>  <URL> (292)
http://www.selleckchem.com/products/TAME.html

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Neohesperidin.cdx
csChFnd80/08142017482D

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C28H34O15

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Neohesperidin

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N/A

>  <Target> (293)
ROS

>  <Form> (293)
Free Base

>  <CAS> (293)
13241-33-3 

>  <URL> (293)
http://www.selleckchem.com/products/Neohesperidin.html

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

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>  <Synonyms> (294)
N/A

>  <Target> (294)
AMPK

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>  <CAS> (294)
834-28-6

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

$$$$
MG132.cdx
csChFnd80/08142017482D

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C26H41N3O5

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MG-132

>  <Synonyms> (295)
N/A 

>  <Target> (295)
Proteasome

>  <Form> (295)
Free Base

>  <CAS> (295)
133407-82-6 

>  <URL> (295)
http://www.selleckchem.com/products/MG132.html

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

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mTOR

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936890-98-1

>  <URL> (296)
http://www.selleckchem.com/products/OSI027.html

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DNA-PK, mTOR, PDGF

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Free Base

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1092788-83-4

>  <URL> (297)
http://www.selleckchem.com/products/PP121.html

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N/A 

>  <Target> (298)
PI3K

>  <Form> (298)
Free Base

>  <CAS> (298)
944396-07-0

>  <URL> (298)
http://www.selleckchem.com/products/BKM-120.html

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700874-72-2

>  <URL> (299)
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1144068-46-1

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

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IGF-1R

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1001350-96-4

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http://www.selleckchem.com/products/BMS-754807.html

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601514-19-6

>  <URL> (311)
http://www.selleckchem.com/products/TWS119.html

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M  END
>  <Mol_ID> (313)
904

>  <Formula> (313)
C21H27N7O3

>  <MolWeight> (313)
425.48418

>  <Cat> (313)
S1113

>  <Name> (313)
GSK690693

>  <Synonyms> (313)
N/A

>  <Target> (313)
Akt

>  <Form> (313)
Free Base

>  <CAS> (313)
937174-76-0

>  <URL> (313)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (314)
907

>  <Formula> (314)
C21H20O6

>  <MolWeight> (314)
368.3799

>  <Cat> (314)
S1848

>  <Name> (314)
Curcumin

>  <Synonyms> (314)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (314)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (314)
Free Base

>  <CAS> (314)
458-37-7

>  <URL> (314)
http://www.selleckchem.com/products/Curcumin.html

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

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M  END
>  <Mol_ID> (315)
911

>  <Formula> (315)
C6H8O4

>  <MolWeight> (315)
144.12532

>  <Cat> (315)
S2586

>  <Name> (315)
Dimethyl Fumarate

>  <Synonyms> (315)
N/A

>  <Target> (315)
Others

>  <Form> (315)
Free Base

>  <CAS> (315)
624-49-7

>  <URL> (315)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (316)
914

>  <Formula> (316)
C33H32N4O4

>  <MolWeight> (316)
548.63158

>  <Cat> (316)
S2662

>  <Name> (316)
ICG-001

>  <Synonyms> (316)
N/A

>  <Target> (316)
Wnt/beta-catenin

>  <Form> (316)
Free Base

>  <CAS> (316)
780757-88-2

>  <URL> (316)
http://www.selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (317)
916

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>  <Name> (317)
PF-04929113 (SNX-5422)

>  <Synonyms> (317)
N/A 

>  <Target> (317)
HSP

>  <Form> (317)
Free Base

>  <CAS> (317)
908115-27-5

>  <URL> (317)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (318)
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C13H14Cl2O3

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Ciprofibrate

>  <Synonyms> (318)
N/A

>  <Target> (318)
PPAR

>  <Form> (318)
Free Base

>  <CAS> (318)
52214-84-3

>  <URL> (318)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
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>  <Mol_ID> (319)
922

>  <Formula> (319)
C29H40N2O9

>  <MolWeight> (319)
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>  <Cat> (319)
S2713

>  <Name> (319)
Geldanamycin

>  <Synonyms> (319)
N/A

>  <Target> (319)
HSP

>  <Form> (319)
Free Base

>  <CAS> (319)
30562-34-6

>  <URL> (319)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
GSK1838705A.cdx
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>  <Mol_ID> (320)
927

>  <Formula> (320)
C27H29FN8O3

>  <MolWeight> (320)
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>  <Cat> (320)
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>  <Name> (320)
GSK1838705A

>  <Synonyms> (320)
N/A

>  <Target> (320)
IGF-1, ALK

>  <Form> (320)
Free Base

>  <CAS> (320)
1116235-97-2

>  <URL> (320)
http://www.selleckchem.com/products/gsk1838705a.html

$$$$
YO 01027.cdx
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942918-07-2

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http://www.selleckchem.com/products/gsk1070916.html

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936091-26-8

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M  END
>  <Mol_ID> (329)
949

>  <Formula> (329)
C25H28N8O2

>  <MolWeight> (329)
472.54222

>  <Cat> (329)
S3031

>  <Name> (329)
Linagliptin (BI-1356)

>  <Synonyms> (329)
N/A 

>  <Target> (329)
DPP-4

>  <Form> (329)
Free Base

>  <CAS> (329)
668270-12-0

>  <URL> (329)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
MK-5108.cdx
csChFnd80/08142017482D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
951

>  <Formula> (330)
C22H21ClFN3O3S

>  <MolWeight> (330)
461.9368432

>  <Cat> (330)
S2770

>  <Name> (330)
MK-5108 (VX-689)

>  <Synonyms> (330)
N/A 

>  <Target> (330)
Aurora Kinase

>  <Form> (330)
Free Base

>  <CAS> (330)
1010085-13-8

>  <URL> (330)
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
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M  END
>  <Mol_ID> (331)
958

>  <Formula> (331)
C20H22ClN3O2

>  <MolWeight> (331)
371.86058

>  <Cat> (331)
S2627

>  <Name> (331)
Tubastatin A hydrochloride

>  <Synonyms> (331)
N/A

>  <Target> (331)
HDAC

>  <Form> (331)
Hydrochloride

>  <CAS> (331)
1310693-92-5

>  <URL> (331)
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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 10  5  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (332)
960

>  <Formula> (332)
C22H27N5O4

>  <MolWeight> (332)
425.48088

>  <Cat> (332)
S2743

>  <Name> (332)
PF-04691502

>  <Synonyms> (332)
N/A

>  <Target> (332)
mTOR, PI3K, Akt

>  <Form> (332)
Free Base

>  <CAS> (332)
1013101-36-4 

>  <URL> (332)
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 10  1  0  0  0  0
M  END
>  <Mol_ID> (333)
961

>  <Formula> (333)
C5H6ClN5

>  <MolWeight> (333)
171.58764

>  <Cat> (333)
S1983

>  <Name> (333)
Adenine hydrochloride

>  <Synonyms> (333)
N/A

>  <Target> (333)
DNA/RNA Synthesis

>  <Form> (333)
Hydrochloride

>  <CAS> (333)
2922-28-3 

>  <URL> (333)
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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M  END
>  <Mol_ID> (334)
972

>  <Formula> (334)
C8H12ClNO3

>  <MolWeight> (334)
205.63878

>  <Cat> (334)
S3113

>  <Name> (334)
Pyridoxine hydrochloride

>  <Synonyms> (334)
N/A 

>  <Target> (334)
Vitamin

>  <Form> (334)
Hydrochloride

>  <CAS> (334)
58-56-0

>  <URL> (334)
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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DNA/RNA Synthesis

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Free Base

>  <CAS> (335)
58-96-8

>  <URL> (335)
http://www.selleckchem.com/products/uridine.html

$$$$
Geniposide.cdx
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Others

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Free Base

>  <CAS> (336)
24512-63-8

>  <URL> (336)
http://www.selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/08142017482D

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C19H30O5

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>  <Target> (337)
ROS

>  <Form> (337)
Free Base

>  <CAS> (337)
58186-27-9

>  <URL> (337)
http://www.selleckchem.com/products/idebenone.html

$$$$
LY2811376.cdx
csChFnd80/08142017482D

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1022

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C15H14F2N4S

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LY2811376

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LY 2811376 

>  <Target> (338)
5-alpha Reductase

>  <Form> (338)
Free Base

>  <CAS> (338)
1194044-20-6

>  <URL> (338)
http://www.selleckchem.com/products/LY2811376.html

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Thalidomide.cdx
csChFnd80/08142017482D

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1023

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C13H10N2O4

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Thalidomide

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Thalomid 

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E3 Ligase ,TNF-alpha

>  <Form> (339)
Free Base

>  <CAS> (339)
50-35-1

>  <URL> (339)
http://www.selleckchem.com/products/Thalidomide.html

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Finasteride.cdx
csChFnd80/08142017482D

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    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  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> (340)
1024

>  <Formula> (340)
C23H36N2O2

>  <MolWeight> (340)
372.54414

>  <Cat> (340)
S1197

>  <Name> (340)
Finasteride

>  <Synonyms> (340)
N/A 

>  <Target> (340)
5-alpha Reductase

>  <Form> (340)
Free Base

>  <CAS> (340)
98319-26-7

>  <URL> (340)
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> (341)
1026

>  <Formula> (341)
C6H10N6O

>  <MolWeight> (341)
182.1832

>  <Cat> (341)
S1221

>  <Name> (341)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (341)
DTIC 

>  <Target> (341)
DNA/RNA Synthesis

>  <Form> (341)
Free Base

>  <CAS> (341)
891986

>  <URL> (341)
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> (342)
1032

>  <Formula> (342)
C7H4O3S

>  <MolWeight> (342)
168.16986

>  <Cat> (342)
S2603

>  <Name> (342)
Tioxolone

>  <Synonyms> (342)
N/A 

>  <Target> (342)
Carbonic Anhydrase

>  <Form> (342)
Free Base

>  <CAS> (342)
4991-65-5

>  <URL> (342)
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> (343)
1036

>  <Formula> (343)
C7H6NaO3

>  <MolWeight> (343)
161.11051

>  <Cat> (343)
S3137

>  <Name> (343)
Sodium salicylate

>  <Synonyms> (343)
N/A 

>  <Target> (343)
NF-¦ÊB

>  <Form> (343)
sodium salt

>  <CAS> (343)
54-21-7

>  <URL> (343)
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> (344)
1039

>  <Formula> (344)
C12H10FN3O2S

>  <MolWeight> (344)
279.2901032

>  <Cat> (344)
S2824

>  <Name> (344)
TPCA-1

>  <Synonyms> (344)
N/A 

>  <Target> (344)
IKK

>  <Form> (344)
Free Base

>  <CAS> (344)
507475-17-4

>  <URL> (344)
http://www.selleckchem.com/products/tpca-1.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> (345)
1050

>  <Formula> (345)
C12H21N3O5S3

>  <MolWeight> (345)
383.50724

>  <Cat> (345)
S3178

>  <Name> (345)
Brinzolamide

>  <Synonyms> (345)
Azopt 

>  <Target> (345)
Carbonic Anhydrase

>  <Form> (345)
Free Base

>  <CAS> (345)
138890-62-7

>  <URL> (345)
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
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1053

>  <Formula> (346)
C14H12FNO3

>  <MolWeight> (346)
261.2483832

>  <Cat> (346)
S3181

>  <Name> (346)
Flumequine

>  <Synonyms> (346)
N/A 

>  <Target> (346)
Topoisomerase

>  <Form> (346)
Free Base

>  <CAS> (346)
42835-25-6

>  <URL> (346)
http://www.selleckchem.com/products/flumequine.html

$$$$
AZD 6482.cdx
csChFnd80/08142017482D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (347)
1062

>  <Formula> (347)
C22H24N4O4

>  <MolWeight> (347)
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>  <Target> (347)
PI3K

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Free Base

>  <CAS> (347)
1173900-33-8

>  <URL> (347)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (348)
1068

>  <Formula> (348)
C19H14N2O2S

>  <MolWeight> (348)
334.39166

>  <Cat> (348)
S2823

>  <Name> (348)
Tideglusib

>  <Synonyms> (348)
N/A 

>  <Target> (348)
GSK-3

>  <Form> (348)
Free Base

>  <CAS> (348)
865854-05-3 

>  <URL> (348)
http://www.selleckchem.com/products/tideglusib.html

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

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (349)
1070

>  <Formula> (349)
C6H8O6

>  <MolWeight> (349)
176.12412

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S3114

>  <Name> (349)
Vitamin C (Ascorbic acid)

>  <Synonyms> (349)
N/A 

>  <Target> (349)
Vitamin

>  <Form> (349)
Free Base

>  <CAS> (349)
50-81-7

>  <URL> (349)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (350)
1072

>  <Formula> (350)
C40H57N5O7

>  <MolWeight> (350)
719.90988

>  <Cat> (350)
S2853

>  <Name> (350)
Carfilzomib (PR-171)

>  <Synonyms> (350)
N/A 

>  <Target> (350)
Proteasome

>  <Form> (350)
Free Base

>  <CAS> (350)
868540-17-4

>  <URL> (350)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Equol.cdx
csChFnd80/08142017482D

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1079

>  <Formula> (351)
C15H14O3

>  <MolWeight> (351)
242.26986

>  <Cat> (351)
S2450

>  <Name> (351)
Equol

>  <Synonyms> (351)
N/A 

>  <Target> (351)
Estrogen/progestogen Receptor

>  <Form> (351)
Free Base

>  <CAS> (351)
531-95-3

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

$$$$
StemRegenin 1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (352)
1082

>  <Formula> (352)
C24H23N5OS

>  <MolWeight> (352)
429.53732

>  <Cat> (352)
S2858

>  <Name> (352)
StemRegenin 1

>  <Synonyms> (352)
N/A 

>  <Target> (352)
AhR

>  <Form> (352)
Free Base

>  <CAS> (352)
1227633-49-9

>  <URL> (352)
http://www.selleckchem.com/products/stemRegenin-1.html

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

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M  END
>  <Mol_ID> (353)
1084

>  <Formula> (353)
C9H12ClN3O4

>  <MolWeight> (353)
261.66228

>  <Cat> (353)
S1973

>  <Name> (353)
Cyclocytidine HCl

>  <Synonyms> (353)
N/A 

>  <Target> (353)
DNA/RNA Synthesis

>  <Form> (353)
Hydrochloride

>  <CAS> (353)
10212-25-6

>  <URL> (353)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (354)
1085

>  <Formula> (354)
C15H8ClF6NO2

>  <MolWeight> (354)
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>  <Cat> (354)
S2864

>  <Name> (354)
IMD0354

>  <Synonyms> (354)
N/A

>  <Target> (354)
IKK

>  <Form> (354)
Free Base

>  <CAS> (354)
978-62-1

>  <URL> (354)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (355)
1086

>  <Formula> (355)
C14H13N3O2S

>  <MolWeight> (355)
287.33692

>  <Cat> (355)
S2863

>  <Name> (355)
ML130

>  <Synonyms> (355)
N/A

>  <Target> (355)
NOD1

>  <Form> (355)
Free Base

>  <CAS> (355)
799264-47-4

>  <URL> (355)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/08142017482D

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T0070907

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N/A

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PPAR

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>  <CAS> (356)
313516-66-4

>  <URL> (356)
http://www.selleckchem.com/products/t0070907.html

$$$$
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JAK, EGFR

>  <Form> (357)
Free Base

>  <CAS> (357)
211555-04-3

>  <URL> (357)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Schisandrin B.cdx
csChFnd80/08142017482D

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Schisandrin B

>  <Synonyms> (358)
N/A

>  <Target> (358)
Others

>  <Form> (358)
Free Base

>  <CAS> (358)
61281-37-6

>  <URL> (358)
http://www.selleckchem.com/products/schisandrin-b.html

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

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>  <Formula> (359)
C13H12FN3O3S

>  <MolWeight> (359)
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U-104

>  <Synonyms> (359)
N/A

>  <Target> (359)
Carbonic Anhydrase

>  <Form> (359)
Free Base

>  <CAS> (359)
178606-66-1

>  <URL> (359)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/08142017482D

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1114

>  <Formula> (360)
C21H26N4O8S

>  <MolWeight> (360)
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>  <Cat> (360)
S2874

>  <Name> (360)
Camostat Mesilate (FOY-305)

>  <Synonyms> (360)
N/A

>  <Target> (360)
HCV Protease

>  <Form> (360)
Mesilate

>  <CAS> (360)
59721-29-8

>  <URL> (360)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
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M  END
>  <Mol_ID> (361)
1121

>  <Formula> (361)
C28H29N5OS

>  <MolWeight> (361)
483.62776

>  <Cat> (361)
S2882

>  <Name> (361)
IKK-16

>  <Synonyms> (361)
N/A

>  <Target> (361)
IKK

>  <Form> (361)
Free Base

>  <CAS> (361)
873225-46-8

>  <URL> (361)
http://www.selleckchem.com/products/ikk-16.html

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

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (362)
1123

>  <Formula> (362)
C30H48O3

>  <MolWeight> (362)
456.70032

>  <Cat> (362)
S3603

>  <Name> (362)
Betulinic acid

>  <Target> (362)
N/A

>  <Form> (362)
Free Base

>  <CAS> (362)
472-15-1

>  <URL> (362)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/08142017482D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (363)
1124

>  <Formula> (363)
C20H24O6

>  <MolWeight> (363)
360.40096

>  <Cat> (363)
S3604

>  <Name> (363)
Triptolide

>  <Synonyms> (363)
N/A

>  <Target> (363)
NF-¦ÊB

>  <Form> (363)
Free Base

>  <CAS> (363)
38748-32-2

>  <URL> (363)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/08142017482D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (364)
1126

>  <Formula> (364)
C12H11NO

>  <MolWeight> (364)
185.22184

>  <Cat> (364)
S2907

>  <Name> (364)
Pirfenidone

>  <Synonyms> (364)
N/A

>  <Target> (364)
TGF-beta/Smad

>  <Form> (364)
Free Base

>  <CAS> (364)
53179-13-8

>  <URL> (364)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tempol.cdx
csChFnd80/08142017482D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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M  RAD  1   7   2
M  END
>  <Mol_ID> (365)
1127

>  <Formula> (365)
C9H18NO2 *

>  <MolWeight> (365)
172.24472

>  <Cat> (365)
S2910

>  <Name> (365)
Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (365)
N/A

>  <Target> (365)
Immunology & Inflammation related

>  <Form> (365)
Free Base

>  <CAS> (365)
2226-96-2

>  <URL> (365)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
1167

>  <Formula> (371)
C10H10N2O2S

>  <MolWeight> (371)
222.2636

>  <Cat> (371)
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>  <Name> (371)
TDZD-8

>  <Synonyms> (371)
N/A

>  <Target> (371)
GSK-3

>  <Form> (371)
Free Base

>  <CAS> (371)
327036-89-5 

>  <URL> (371)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (372)
1168

>  <Formula> (372)
C13H16N2O2

>  <MolWeight> (372)
232.27834

>  <Cat> (372)
S1204

>  <Name> (372)
Melatonin

>  <Synonyms> (372)
Melatonex

>  <Target> (372)
MT Receptor

>  <Form> (372)
Free Base

>  <CAS> (372)
73-31-4

>  <URL> (372)
http://www.selleckchem.com/products/Melatonin.html

$$$$
H-89.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (373)
1172

>  <Formula> (373)
C20H22BrCl2N3O2S

>  <MolWeight> (373)
519.28258

>  <Cat> (373)
S1582

>  <Name> (373)
H 89 2HCl

>  <Synonyms> (373)
N/A

>  <Target> (373)
S6 Kinase

>  <Form> (373)
Dihydrochloride

>  <CAS> (373)
130964-39-5

>  <URL> (373)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Oxfendazole.cdx
csChFnd80/08142017482D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (374)
1176

>  <Formula> (374)
C15H13N3O3S

>  <MolWeight> (374)
315.34702

>  <Cat> (374)
S1830

>  <Name> (374)
Oxfendazole

>  <Synonyms> (374)
N/A

>  <Target> (374)
Antifection

>  <Form> (374)
Free Base

>  <CAS> (374)
53716-50-0

>  <URL> (374)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Tiopronin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (375)
1196

>  <Formula> (375)
C5H9NO3S

>  <MolWeight> (375)
163.19486

>  <Cat> (375)
S2062

>  <Name> (375)
Tiopronin (Thiola)

>  <Synonyms> (375)
N/A

>  <Target> (375)
ROS

>  <Form> (375)
Free Base

>  <CAS> (375)
19392

>  <URL> (375)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
Balofloxacin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (376)
1197

>  <Formula> (376)
C20H24FN3O4

>  <MolWeight> (376)
389.4206632

>  <Cat> (376)
S2064

>  <Name> (376)
Balofloxacin

>  <Synonyms> (376)
N/A

>  <Target> (376)
Topoisomerase

>  <Form> (376)
Free Base

>  <CAS> (376)
127294-70-6

>  <URL> (376)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (377)
1203

>  <Formula> (377)
C66H68CaF2N4O10

>  <MolWeight> (377)
1155.3417264

>  <Cat> (377)
S2077

>  <Name> (377)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (377)
N/A

>  <Target> (377)
HMG-CoA Reductase

>  <Form> (377)
Calcium 

>  <CAS> (377)
134523-03-8

>  <URL> (377)
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
   10.9161    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (378)
1213

>  <Formula> (378)
C17H27N3O7S

>  <MolWeight> (378)
417.47718

>  <Cat> (378)
S2101

>  <Name> (378)
Gabexate mesylate

>  <Synonyms> (378)
N/A

>  <Target> (378)
Proteasome

>  <Form> (378)
Mesylate

>  <CAS> (378)
56974-61-9

>  <URL> (378)
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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 10  5  1  6  0  0  0
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M  END
>  <Mol_ID> (379)
1231

>  <Formula> (379)
C10H13FN2O5

>  <MolWeight> (379)
260.2190232

>  <Cat> (379)
S3001

>  <Name> (379)
Clevudine (Levovir)

>  <Synonyms> (379)
N/A

>  <Target> (379)
Others

>  <Form> (379)
Free Base

>  <CAS> (379)
163252-36-6

>  <URL> (379)
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
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    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  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
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 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (380)
1237

>  <Formula> (380)
C25H35N3O6S

>  <MolWeight> (380)
505.6269

>  <Cat> (380)
S1639

>  <Name> (380)
Amprenavir (Agenerase)

>  <Synonyms> (380)
Agenerase

>  <Target> (380)
HIV Protease

>  <Form> (380)
Free Base

>  <CAS> (380)
161814-49-9

>  <URL> (380)
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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    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1238

>  <Formula> (381)
C29H43N3O8S

>  <MolWeight> (381)
593.73202

>  <Cat> (381)
S1620

>  <Name> (381)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (381)
Prezista, TMC114

>  <Target> (381)
HIV Protease

>  <Form> (381)
Ethanolate

>  <CAS> (381)
635728-49-3

>  <URL> (381)
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
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  3  5  2  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (382)
1240

>  <Formula> (382)
C18H14N4O5S

>  <MolWeight> (382)
398.39256

>  <Cat> (382)
S1576

>  <Name> (382)
Sulfasalazine (Azulfidine)

>  <Synonyms> (382)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (382)
COX,NF-¦ÊB

>  <Form> (382)
Free Base

>  <CAS> (382)
599-79-1

>  <URL> (382)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 15  2  0  0  0  0
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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (383)
1245

>  <Formula> (383)
C16H19BrN2OS

>  <MolWeight> (383)
367.30386

>  <Cat> (383)
S2929

>  <Name> (383)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (383)
N/A

>  <Target> (383)
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1403764-72-6

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methazolamide.cdx
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Free Base

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554-57-4

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

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545380-34-5

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http://www.selleckchem.com/products/qnz-evp4593.html

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I¦ÊB/IKK

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354812-17-2

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http://www.selleckchem.com/products/sc-514.html

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 30 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1284

>  <Formula> (393)
C27H24N2O9

>  <MolWeight> (393)
520.48746

>  <Cat> (393)
S4904

>  <Name> (393)
JZL184

>  <Synonyms> (393)
N/A

>  <Target> (393)
Lipase

>  <Form> (393)
Free Base

>  <CAS> (393)
1101854-58-3

>  <URL> (393)
http://www.selleckchem.com/products/jzl184.html

$$$$
Vitamin D2.cdx
csChFnd80/08142017482D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
    4.9897    5.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 30  1  1  0  0  0
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  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
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  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
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 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> (394)
1300

>  <Formula> (394)
C28H44O

>  <MolWeight> (394)
396.64836

>  <Cat> (394)
S4035

>  <Name> (394)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (394)
N/A

>  <Target> (394)
DNA/RNA Synthesis

>  <Form> (394)
Free Base

>  <CAS> (394)
50-14-6

>  <URL> (394)
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
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    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> (395)
1305

>  <Formula> (395)
C7H6NNaO3

>  <MolWeight> (395)
175.11721

>  <Cat> (395)
S4073

>  <Name> (395)
Sodium 4-Aminosalicylate

>  <Synonyms> (395)
N/A

>  <Target> (395)
NF-¦ÊB

>  <Form> (395)
Sodium Salt

>  <CAS> (395)
133-10-8

>  <URL> (395)
http://www.selleckchem.com/products/aminosalicylate-sodium.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
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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
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 30 25  1  0  0  0  0
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 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
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 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (396)
1316

>  <Formula> (396)
C32H37NO12

>  <MolWeight> (396)
627.63568

>  <Cat> (396)
S1393

>  <Name> (396)
Pirarubicin

>  <Synonyms> (396)
N/A

>  <Target> (396)
Topoisomerase

>  <Form> (396)
Free Base

>  <CAS> (396)
72496-41-4

>  <URL> (396)
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
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    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (397)
1321

>  <Formula> (397)
C8H9N2NaO3S

>  <MolWeight> (397)
236.22343

>  <Cat> (397)
S4081

>  <Name> (397)
Sulfacetamide Sodium

>  <Synonyms> (397)
N/A

>  <Target> (397)
Autophagy

>  <Form> (397)
Sodium Salt

>  <CAS> (397)
127-56-0

>  <URL> (397)
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
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    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (398)
1329

>  <Formula> (398)
C11H14O3

>  <MolWeight> (398)
194.22706

>  <Cat> (398)
S4132

>  <Name> (398)
Deoxyarbutin

>  <Synonyms> (398)
D-arbutin

>  <Target> (398)
Tyrosinase

>  <Form> (398)
Free Base

>  <CAS> (398)
53936-56-4

>  <URL> (398)
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
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  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (399)
1330

>  <Formula> (399)
C5H11Cl2N3

>  <MolWeight> (399)
184.06694

>  <Cat> (399)
S4118

>  <Name> (399)
Histamine 2HCl

>  <Synonyms> (399)
N/A

>  <Target> (399)
Histamine Receptor

>  <Form> (399)
Dihydrochloride

>  <CAS> (399)
56-92-8

>  <URL> (399)
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
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    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
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   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (400)
1332

>  <Formula> (400)
C18H28FN3O8S

>  <MolWeight> (400)
465.4936232

>  <Cat> (400)
S4119

>  <Name> (400)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (400)
N/A

>  <Target> (400)
Topoisomerase

>  <Form> (400)
Mesylate

>  <CAS> (400)
149676-40-4

>  <URL> (400)
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> (401)
1333

>  <Formula> (401)
C10H11NaO2

>  <MolWeight> (401)
186.18291

>  <Cat> (401)
S4125

>  <Name> (401)
Sodium Phenylbutyrate

>  <Synonyms> (401)
N/A

>  <Target> (401)
HDAC

>  <Form> (401)
Sodium Salt

>  <CAS> (401)
1716-12-7

>  <URL> (401)
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
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 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (402)
1338

>  <Formula> (402)
C15H22N2O4

>  <MolWeight> (402)
294.34618

>  <Cat> (402)
S4128

>  <Name> (402)
Troxipide

>  <Synonyms> (402)
N/A

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <CAS> (402)
30751-05-4

>  <URL> (402)
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> (403)
1368

>  <Formula> (403)
C12H9N3O5

>  <MolWeight> (403)
275.21696

>  <Cat> (403)
S4182

>  <Name> (403)
Nifuroxazide

>  <Synonyms> (403)
N/A

>  <Target> (403)
STAT

>  <Form> (403)
Free Base

>  <CAS> (403)
965-52-6

>  <URL> (403)
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
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    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> (404)
1379

>  <Formula> (404)
C16H19N3O4S

>  <MolWeight> (404)
349.40476

>  <Cat> (404)
S2693

>  <Name> (404)
Resminostat (RAS2410)

>  <Synonyms> (404)
4SC-201, BYK408740

>  <Target> (404)
HDAC

>  <Form> (404)
Free Base

>  <CAS> (404)
864814-88-0

>  <URL> (404)
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
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M  END
>  <Mol_ID> (405)
1380

>  <Formula> (405)
C3H4N2S

>  <MolWeight> (405)
100.14226

>  <Cat> (405)
S4198

>  <Name> (405)
Aminothiazole

>  <Synonyms> (405)
N/A

>  <Target> (405)
Antifection

>  <Form> (405)
Free Base

>  <CAS> (405)
96-50-4

>  <URL> (405)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Bergapten.cdx
csChFnd80/08142017482D

 16 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (406)
1383

>  <Formula> (406)
C12H8O4

>  <MolWeight> (406)
216.18952

>  <Cat> (406)
S4239

>  <Name> (406)
Bergapten

>  <Synonyms> (406)
N/A

>  <Target> (406)
DNA/RNA Synthesis

>  <Form> (406)
Free Base

>  <CAS> (406)
484-20-8

>  <URL> (406)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/08142017482D

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 38 33  1  0  0  0  0
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 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (407)
1385

>  <Formula> (407)
C37H38N2O6

>  <MolWeight> (407)
606.70742

>  <Cat> (407)
S4238

>  <Name> (407)
Cepharanthine

>  <Synonyms> (407)
N/A

>  <Target> (407)
TNF-alpha

>  <Form> (407)
Free Base

>  <CAS> (407)
481-49-2

>  <URL> (407)
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
    3.6373    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> (408)
1399

>  <Formula> (408)
C22H17N3O6

>  <MolWeight> (408)
419.38688

>  <Cat> (408)
S4920

>  <Name> (408)
b-AP15

>  <Synonyms> (408)
N/A

>  <Target> (408)
DUB

>  <Form> (408)
Free Base

>  <CAS> (408)
1009817-63-3

>  <URL> (408)
http://www.selleckchem.com/products/b-ap15.html

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

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (409)
1412

>  <Formula> (409)
C27H32Cl2F2N2O3

>  <MolWeight> (409)
541.4573864

>  <Cat> (409)
S4084

>  <Name> (409)
Lomerizine 2HCl

>  <Synonyms> (409)
N/A

>  <Target> (409)
Calcium Channel

>  <Form> (409)
Dihydrochloride

>  <CAS> (409)
101477-54-7, 101477-55-8(free base)

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

$$$$
MDBN.cdx
csChFnd80/08142017482D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (410)
1414

>  <Formula> (410)
C9H7NO4

>  <MolWeight> (410)
193.15618

>  <Cat> (410)
S4921

>  <Name> (410)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (410)
N/A

>  <Target> (410)
Tyrosinase,p97,Syk,Src

>  <Form> (410)
Free Base

>  <CAS> (410)
1485-00-3

>  <URL> (410)
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
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  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> (411)
1429

>  <Formula> (411)
C2H8ClNS

>  <MolWeight> (411)
113.60962

>  <Cat> (411)
S4206

>  <Name> (411)
Cysteamine HCl

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
Hydrochloride

>  <CAS> (411)
156-57-0

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

$$$$
fidaxomicin.cdx
csChFnd80/08142017482D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (412)
1432

>  <Formula> (412)
C52H74Cl2O18

>  <MolWeight> (412)
1058.03916

>  <Cat> (412)
S4227

>  <Name> (412)
Fidaxomicin

>  <Synonyms> (412)
N/A

>  <Target> (412)
DNA/RNA Synthes

>  <Form> (412)
Free Base

>  <CAS> (412)
873857-62-6

>  <URL> (412)
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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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A   12
relative stereochemistry
M  END
>  <Mol_ID> (413)
1450

>  <Formula> (413)
C9H12ClNR

>  <MolWeight> (413)
169.65128

>  <Cat> (413)
S4246

>  <Name> (413)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (413)
N/A

>  <Target> (413)
MAO

>  <Form> (413)
Hydrochloride

>  <CAS> (413)
4548-34-9

>  <URL> (413)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Daidzin.cdx
csChFnd80/08142017482D

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C21H20O9

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Others

>  <Form> (414)
Free Base

>  <CAS> (414)
552-66-9

>  <URL> (414)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (415)
1462

>  <Formula> (415)
C19H9Cl2F2N3OS

>  <MolWeight> (415)
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>  <Cat> (415)
S1458

>  <Name> (415)
VX-745

>  <Synonyms> (415)
N/A

>  <Target> (415)
p38 MAPK 

>  <Form> (415)
Free Base

>  <CAS> (415)
209410-46-8

>  <URL> (415)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (416)
1463

>  <Formula> (416)
C13H16N6O4

>  <MolWeight> (416)
320.30394

>  <Cat> (416)
S1117

>  <Name> (416)
Triciribine

>  <Synonyms> (416)
N/A

>  <Target> (416)
Akt

>  <Form> (416)
Free Base

>  <CAS> (416)
35943-35-2

>  <URL> (416)
http://www.selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (417)
1465

>  <Formula> (417)
C8H7NO2S

>  <MolWeight> (417)
181.21168

>  <Cat> (417)
S2930

>  <Name> (417)
Pifithrin-¦Ì

>  <Synonyms> (417)
NSC 303580, PFT¦Ì

>  <Target> (417)
p53

>  <Form> (417)
Free Base

>  <CAS> (417)
64984-31-2

>  <URL> (417)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Nisoldipine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (418)
1473

>  <Formula> (418)
C20H24N2O6

>  <MolWeight> (418)
388.41436

>  <Cat> (418)
S1748

>  <Name> (418)
Nisoldipine

>  <Synonyms> (418)
Zadipina

>  <Target> (418)
Calcium Channel

>  <Form> (418)
Free Base

>  <CAS> (418)
63675-72-9

>  <URL> (418)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/08142017482D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (419)
1476

>  <Formula> (419)
C43H58N4O12

>  <MolWeight> (419)
822.94022

>  <Cat> (419)
S1764

>  <Name> (419)
Rifampin

>  <Synonyms> (419)
Rifampicin

>  <Target> (419)
DNA/RNA Synthesis

>  <Form> (419)
Free Base

>  <CAS> (419)
13292-46-1

>  <URL> (419)
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> (420)
1477

>  <Formula> (420)
C47H64N4O12

>  <MolWeight> (420)
877.03066

>  <Cat> (420)
S1760

>  <Name> (420)
Rifapentine

>  <Synonyms> (420)
Cyclopentylrifampicin

>  <Target> (420)
DNA/RNA Synthesis

>  <Form> (420)
Free Base

>  <CAS> (420)
61379-65-5

>  <URL> (420)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/08142017482D

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   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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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  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (421)
1486

>  <Formula> (421)
C22H29FN3O9P

>  <MolWeight> (421)
529.4525242

>  <Cat> (421)
S2794

>  <Name> (421)
Sofosbuvir(PSI-7977)

>  <Synonyms> (421)
N/A

>  <Target> (421)
DNA/RNA Synthesis

>  <Form> (421)
Free Base

>  <CAS> (421)
1190307-88-0

>  <URL> (421)
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> (422)
1494

>  <Formula> (422)
C36H53N7O6

>  <MolWeight> (422)
679.84932

>  <Cat> (422)
S1538

>  <Name> (422)
Telaprevir (VX-950)

>  <Synonyms> (422)
LY-570310, MP-424

>  <Target> (422)
HCV Protease

>  <Form> (422)
Free Base

>  <CAS> (422)
402957-28-2

>  <URL> (422)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (423)
1496

>  <Formula> (423)
C46H58Cl2N4O18

>  <MolWeight> (423)
1025.87472

>  <Cat> (423)
S4163

>  <Name> (423)
Doxycycline hyclate

>  <Synonyms> (423)
N/A

>  <Target> (423)
MMP

>  <Form> (423)
hyclate

>  <CAS> (423)
24390-14-5

>  <URL> (423)
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> (424)
1499

>  <Formula> (424)
C25H35ClN4O2S

>  <MolWeight> (424)
491.089

>  <Cat> (424)
S4900

>  <Name> (424)
Tenovin-6

>  <Synonyms> (424)
N/A

>  <Target> (424)
p53,Sirtuin

>  <Form> (424)
Free Base

>  <CAS> (424)
1011557-82-6

>  <URL> (424)
http://www.selleckchem.com/products/tenovin-6.html

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

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (425)
1502

>  <Formula> (425)
C46H58N4O14S

>  <MolWeight> (425)
923.03612

>  <Cat> (425)
S1241

>  <Name> (425)
Vincristine Sulfate

>  <Synonyms> (425)
Leurocristine

>  <Target> (425)
Microtubule Associ

>  <Form> (425)
Free Base

>  <CAS> (425)
2068-78-2

>  <URL> (425)
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> (426)
1507

>  <Formula> (426)
C33H49N3O7S2

>  <MolWeight> (426)
663.88806

>  <Cat> (426)
S4282

>  <Name> (426)
Nelfinavir Mesylate

>  <Synonyms> (426)
N/A

>  <Target> (426)
HIV Protease

>  <Form> (426)
Mesylate

>  <CAS> (426)
159989-65-8

>  <URL> (426)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroambucil.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (427)
1513

>  <Formula> (427)
C14H19Cl2NO2

>  <MolWeight> (427)
304.21216

>  <Cat> (427)
S4288

>  <Name> (427)
Chloroambucil

>  <Synonyms> (427)
Chlorambucil

>  <Target> (427)
DNA/RNA Synthesis

>  <Form> (427)
Free Base

>  <CAS> (427)
305-03-3

>  <URL> (427)
http://www.selleckchem.com/products/chloroambucil.html

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

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M  END
>  <Mol_ID> (428)
1521

>  <Formula> (428)
C13H22ClN3O

>  <MolWeight> (428)
271.78628

>  <Cat> (428)
S4294

>  <Name> (428)
Procainamide HCl

>  <Synonyms> (428)
N/A

>  <Target> (428)
Sodium Channel

>  <Form> (428)
Hydrochloride

>  <CAS> (428)
614-39-1

>  <URL> (428)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Daptomycin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (429)
1528

>  <Formula> (429)
C72H101N17O26

>  <MolWeight> (429)
1620.67064

>  <Cat> (429)
S1373

>  <Name> (429)
Daptomycin

>  <Synonyms> (429)
LY146032

>  <Target> (429)
Others

>  <Form> (429)
Free Base

>  <CAS> (429)
103060-53-3

>  <URL> (429)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (430)
1534

>  <Formula> (430)
C44H69NO12

>  <MolWeight> (430)
804.01816

>  <Cat> (430)
S5003

>  <Name> (430)
Tacrolimus (FK506)

>  <Synonyms> (430)
FR900506

>  <Target> (430)
mTOR

>  <Form> (430)
Free Base

>  <CAS> (430)
104987-11-3

>  <URL> (430)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/08142017482D

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   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
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    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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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
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  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 28 35  2  0  0  0  0
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M  END
>  <Mol_ID> (431)
1537

>  <Formula> (431)
C56H87NO16

>  <MolWeight> (431)
1030.28708

>  <Cat> (431)
S1044

>  <Name> (431)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (431)
N/A

>  <Target> (431)
mTOR

>  <Form> (431)
Free Base

>  <CAS> (431)
162635-04-3

>  <URL> (431)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/08142017482D

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    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (432)
1538

>  <Formula> (432)
C26H44O9

>  <MolWeight> (432)
500.62216

>  <Cat> (432)
S4297

>  <Name> (432)
Mupirocin

>  <Synonyms> (432)
N/A

>  <Target> (432)
DNA/RNA Synthesis

>  <Form> (432)
Free Base

>  <CAS> (432)
12650-69-0

>  <URL> (432)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08142017482D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7623   14.5119    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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 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 35  1  0  0  0  0
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 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (433)
1542

>  <Formula> (433)
C25H31N7O6

>  <MolWeight> (433)
525.55694

>  <Cat> (433)
S2018

>  <Name> (433)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (433)
N/A

>  <Target> (433)
FLT3

>  <Form> (433)
Free Base

>  <CAS> (433)
1291074-87-7

>  <URL> (433)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S4002.cdx
csChFnd80/08142017482D

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   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9673    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (434)
1552

>  <Formula> (434)
C16H20F6N5O6P

>  <MolWeight> (434)
523.3240802

>  <Cat> (434)
S4002

>  <Name> (434)
Sitagliptin phosphate monohydrate

>  <Synonyms> (434)
MK-0431

>  <Target> (434)
DPP-4

>  <Form> (434)
phosphate &monohydrate

>  <CAS> (434)
654671-77-9

>  <URL> (434)
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
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1558

>  <Formula> (435)
C21H28Cl2N6O2

>  <MolWeight> (435)
467.39202

>  <Cat> (435)
S1096

>  <Name> (435)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (435)
N/A

>  <Target> (435)
HDAC

>  <Form> (435)
Dihydrochloride

>  <CAS> (435)
875320-31-3

>  <URL> (435)
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
    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
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (436)
1560

>  <Formula> (436)
C5H6N4OS

>  <MolWeight> (436)
170.19234

>  <Cat> (436)
S4504

>  <Name> (436)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (436)
N/A

>  <Target> (436)
DNA/RNA Synthesis

>  <Form> (436)
Monohydrate

>  <CAS> (436)
6112-76-1

>  <URL> (436)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.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
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1563

>  <Formula> (437)
C32H37NO8

>  <MolWeight> (437)
563.63808

>  <Cat> (437)
S1238

>  <Name> (437)
Tamoxifen

>  <Synonyms> (437)
10540-29-1

>  <Target> (437)
Estrogen/progestogen Receptor

>  <Form> (437)
Free Base

>  <CAS> (437)
ICI 46474

>  <URL> (437)
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> (438)
1565

>  <Formula> (438)
C4H6N4O3S2

>  <MolWeight> (438)
222.24544

>  <Cat> (438)
S4506

>  <Name> (438)
Acetazolamide

>  <Synonyms> (438)
Diamox

>  <Target> (438)
Carbonic Anhydrase

>  <Form> (438)
Free Base

>  <CAS> (438)
59-66-5

>  <URL> (438)
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
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    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 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> (439)
1570

>  <Formula> (439)
C12H11N5

>  <MolWeight> (439)
225.24924

>  <Cat> (439)
S4511

>  <Name> (439)
6-Benzylaminopurine

>  <Synonyms> (439)
N/A

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <CAS> (439)
1214-39-7

>  <URL> (439)
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> (440)
1594

>  <Formula> (440)
C14H8O4

>  <MolWeight> (440)
240.21092

>  <Cat> (440)
S4561

>  <Name> (440)
Danthron

>  <Synonyms> (440)
chrysazin, Antrapurol

>  <Target> (440)
Others

>  <Form> (440)
Free Base

>  <CAS> (440)
117-10-2

>  <URL> (440)
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> (441)
1598

>  <Formula> (441)
C7H6O3

>  <MolWeight> (441)
138.12074

>  <Cat> (441)
S4539

>  <Name> (441)
Salicylic acid

>  <Synonyms> (441)
2-Hydroxybenzoic acid

>  <Target> (441)
COX

>  <Form> (441)
Free Base

>  <CAS> (441)
69-72-7

>  <URL> (441)
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> (442)
1602

>  <Formula> (442)
C12H18O2

>  <MolWeight> (442)
194.27012

>  <Cat> (442)
S4571

>  <Name> (442)
Hexylresorcinol

>  <Synonyms> (442)
4-Hexylresorcinol

>  <Target> (442)
Tyrosinase

>  <Form> (442)
Free Base

>  <CAS> (442)
136-77-6

>  <URL> (442)
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> (443)
1619

>  <Formula> (443)
C9H6N2O3

>  <MolWeight> (443)
190.15554

>  <Cat> (443)
S4591

>  <Name> (443)
Nitroxoline

>  <Synonyms> (443)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (443)
Topoisomerase

>  <Form> (443)
Free Base

>  <CAS> (443)
4008-48-4

>  <URL> (443)
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> (444)
1625

>  <Formula> (444)
C6H6O2

>  <MolWeight> (444)
110.11064

>  <Cat> (444)
S4580

>  <Name> (444)
Hydroquinone

>  <Synonyms> (444)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (444)
ROS

>  <Form> (444)
Free Base

>  <CAS> (444)
123-31-9

>  <URL> (444)
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> (445)
1630

>  <Formula> (445)
C20H28Cl3N3O3

>  <MolWeight> (445)
464.81362

>  <Cat> (445)
S4589

>  <Name> (445)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (445)
N/A

>  <Target> (445)
Transferase,Histone

>  <Form> (445)
dihydrochloride dihydrate

>  <CAS> (445)
6398-98-7

>  <URL> (445)
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> (446)
1644

>  <Formula> (446)
C18H20FN3O4R

>  <MolWeight> (446)
361.3675032

>  <Cat> (446)
S4604

>  <Name> (446)
Levofloxacin hydrate

>  <Synonyms> (446)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (446)
Topoisomerase

>  <Form> (446)
hydrate

>  <CAS> (446)
138199-71-0

>  <URL> (446)
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> (447)
1645

>  <Formula> (447)
C7H6O5

>  <MolWeight> (447)
170.11954

>  <Cat> (447)
S4603

>  <Name> (447)
Gallic acid

>  <Synonyms> (447)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (447)
ROS

>  <Form> (447)
Free Base

>  <CAS> (447)
149-91-7

>  <URL> (447)
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> (448)
1669

>  <Formula> (448)
C20H29N2NaO11S

>  <MolWeight> (448)
528.50583

>  <Cat> (448)
S4666

>  <Name> (448)
Sivelestat sodium tetrahydrate

>  <Synonyms> (448)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (448)
Serine Protease

>  <Form> (448)
Sodium salt tetrahydrate

>  <CAS> (448)
201677-61-4

>  <URL> (448)
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> (449)
1676

>  <Formula> (449)
C14H9N4NaO5R

>  <MolWeight> (449)
336.23483

>  <Cat> (449)
S4648

>  <Name> (449)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (449)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (449)
Calcium Channel

>  <Form> (449)
Sodium salt hemiheptahydrate

>  <CAS> (449)
24868-20-0

>  <URL> (449)
http://www.selleckchem.com/products/dantrolene-sodium.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> (450)
1693

>  <Formula> (450)
C22H30N6ORS

>  <MolWeight> (450)
426.5782

>  <Cat> (450)
S4636

>  <Name> (450)
Teneligliptin hydrobromide

>  <Synonyms> (450)
Teneligliptin hydrobromide anhydrous

>  <Target> (450)
DPP-4

>  <Form> (450)
hydrobromide

>  <CAS> (450)
906093-29-6

>  <URL> (450)
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
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    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
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   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
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   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
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   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
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  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 10 18  1  6  0  0  0
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 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 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
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 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
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 47 42  1  0  0  0  0
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 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1694

>  <Formula> (451)
C38H52N6O7

>  <MolWeight> (451)
704.85548

>  <Cat> (451)
S4662

>  <Name> (451)
Atazanavir

>  <Synonyms> (451)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (451)
HIV Protease

>  <Form> (451)
Free Base

>  <CAS> (451)
198904-31-3

>  <URL> (451)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/08142017482D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  2  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
 19 20  1  0  0  0  0
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 22 23  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
 28 29  1  0  0  0  0
 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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 33 35  1  0  0  0  0
 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> (452)
1695

>  <Formula> (452)
C32H43N5O4

>  <MolWeight> (452)
561.71492

>  <Cat> (452)
S2754

>  <Name> (452)
AT-406

>  <Synonyms> (452)
N/A

>  <Target> (452)
IAP

>  <Form> (452)
Free Base

>  <CAS> (452)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (452)
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
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    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
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    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
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 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
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  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (453)
1696

>  <Formula> (453)
C10H12N4O5S

>  <MolWeight> (453)
300.29108

>  <Cat> (453)
S3077

>  <Name> (453)
Tazobactam

>  <Synonyms> (453)
N/A

>  <Target> (453)
Antifection

>  <Form> (453)
Free Base

>  <CAS> (453)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (453)
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> (454)
1706

>  <Formula> (454)
C7H7NO

>  <MolWeight> (454)
121.13658

>  <Cat> (454)
S4715

>  <Name> (454)
Benzamide

>  <Synonyms> (454)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (454)
Others

>  <Form> (454)
Free Base

>  <CAS> (454)
55-21-0

>  <URL> (454)
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> (455)
1712

>  <Formula> (455)
C6H7NO2S

>  <MolWeight> (455)
157.19028

>  <Cat> (455)
S4725

>  <Name> (455)
Benzenesulfonamide

>  <Synonyms> (455)
N/A

>  <Target> (455)
Carbonic Anhydrase

>  <Form> (455)
Free Base

>  <CAS> (455)
36070

>  <URL> (455)
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> (456)
1714

>  <Formula> (456)
C6H12O5

>  <MolWeight> (456)
164.15648

>  <Cat> (456)
S4701

>  <Name> (456)
2-Deoxy-D-glucose

>  <Synonyms> (456)
2-deoxyglucose, NSC 15193

>  <Target> (456)
Others

>  <Form> (456)
Free Base

>  <CAS> (456)
154-17-6

>  <URL> (456)
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> (457)
1715

>  <Formula> (457)
C6H6N2O

>  <MolWeight> (457)
122.12464

>  <Cat> (457)
S4710

>  <Name> (457)
Picolinamide

>  <Synonyms> (457)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (457)
PARP

>  <Form> (457)
Free Base

>  <CAS> (457)
1452-77-3

>  <URL> (457)
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> (458)
1716

>  <Formula> (458)
C15H14O6

>  <MolWeight> (458)
290.26806

>  <Cat> (458)
S4723

>  <Name> (458)
(-)Epicatechin

>  <Synonyms> (458)
L-Epicatechin, (-)-Epicatechol

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
490-46-0

>  <URL> (458)
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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (459)
1717

>  <Formula> (459)
C21H26ClN3OS

>  <MolWeight> (459)
403.96864

>  <Cat> (459)
S4731

>  <Name> (459)
Perphenazine

>  <Synonyms> (459)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (459)
Dopamine Receptor

>  <Form> (459)
Free Base

>  <CAS> (459)
58-39-9

>  <URL> (459)
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> (460)
1719

>  <Formula> (460)
C12H16ClN

>  <MolWeight> (460)
209.71514

>  <Cat> (460)
S4732

>  <Name> (460)
MPTP hydrochloride

>  <Synonyms> (460)
N/A

>  <Target> (460)
Dopamine Receptor

>  <Form> (460)
hydrochloride

>  <CAS> (460)
23007-85-4

>  <URL> (460)
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> (461)
1720

>  <Formula> (461)
C19H20N4O

>  <MolWeight> (461)
320.3883

>  <Cat> (461)
S2741

>  <Name> (461)
MK-4827(Niraparib)

>  <Synonyms> (461)
N/A

>  <Target> (461)
PARP

>  <Form> (461)
Free Base

>  <CAS> (461)
1038915-60-4

>  <URL> (461)
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
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (462)
1721

>  <Formula> (462)
C36H30O16

>  <MolWeight> (462)
718.6138

>  <Cat> (462)
S4735

>  <Name> (462)
Salvianolic acid B

>  <Synonyms> (462)
Lithospermate B

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
121521-90-2

>  <URL> (462)
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
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   12.8959    9.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (463)
1726

>  <Formula> (463)
C27H39NO3

>  <MolWeight> (463)
425.60346

>  <Cat> (463)
S4747

>  <Name> (463)
Jervine

>  <Synonyms> (463)
11-Ketocyclopamine

>  <Target> (463)
Hedgehog/Smoothened

>  <Form> (463)
Free Base

>  <CAS> (463)
469-59-0

>  <URL> (463)
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> (464)
1728

>  <Formula> (464)
C14H12O4

>  <MolWeight> (464)
244.24268

>  <Cat> (464)
S4739

>  <Name> (464)
Oxyresveratrol

>  <Synonyms> (464)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <CAS> (464)
29700-22-9

>  <URL> (464)
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> (465)
1730

>  <Formula> (465)
C11H6O3

>  <MolWeight> (465)
186.16354

>  <Cat> (465)
S4737

>  <Name> (465)
Psoralen

>  <Synonyms> (465)
psoralene, Ficusin, Furocoumarin

>  <Target> (465)
DNA/RNA Synthesis

>  <Form> (465)
Free Base

>  <CAS> (465)
66-97-7

>  <URL> (465)
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> (466)
1734

>  <Formula> (466)
C8H11N2NaO4S

>  <MolWeight> (466)
254.23871

>  <Cat> (466)
S4750

>  <Name> (466)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (466)
N/A

>  <Target> (466)
Autophagy

>  <Form> (466)
sodium salt hyd

>  <CAS> (466)
6209-17-2

>  <URL> (466)
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
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    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5  1  1  0  0  0  0
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  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1744

>  <Formula> (467)
C10H12N2O4

>  <MolWeight> (467)
224.21328

>  <Cat> (467)
S1398

>  <Name> (467)
Stavudine

>  <Synonyms> (467)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (467)
Reverse Transcriptase

>  <Form> (467)
free base

>  <CAS> (467)
3056-17-5

>  <URL> (467)
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
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   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
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   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (468)
1749

>  <Formula> (468)
C18H16O8

>  <MolWeight> (468)
360.31484

>  <Cat> (468)
S3612

>  <Name> (468)
Rosmarinic acid

>  <Synonyms> (468)
Rosemary acid

>  <Target> (468)
IKK ¦Â

>  <Form> (468)
free base

>  <CAS> (468)
20283-92-5

>  <URL> (468)
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
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (469)
1754

>  <Formula> (469)
C6H7NO2

>  <MolWeight> (469)
125.12528

>  <Cat> (469)
S3692

>  <Name> (469)
N-Ethylmaleimide (NEM)

>  <Synonyms> (469)
N/A

>  <Target> (469)
cysteine peptidases

>  <Form> (469)
free base

>  <CAS> (469)
128-53-0

>  <URL> (469)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/08142017482D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (470)
1756

>  <Formula> (470)
C7H11ClN2O2S

>  <MolWeight> (470)
222.69244

>  <Cat> (470)
S3697

>  <Name> (470)
Mafenide hydrochloride

>  <Synonyms> (470)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (470)
carbonic anhydrase

>  <Form> (470)
hydrochloride

>  <CAS> (470)
138-37-4

>  <URL> (470)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/08142017482D

 70 77  0  0  0  0  0  0  0  0999 V2000
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   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 60 63  1  1  0  0  0
 60 61  1  0  0  0  0
 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1763

>  <Formula> (471)
C48H78O19

>  <MolWeight> (471)
959.12152

>  <Cat> (471)
S3616

>  <Name> (471)
Asiaticoside

>  <Synonyms> (471)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
16830-15-2

>  <URL> (471)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/08142017482D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7073    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4161    9.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0847    9.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   10.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   11.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    6.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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> (472)
1764

>  <Formula> (472)
C30H52O4

>  <MolWeight> (472)
476.73148

>  <Cat> (472)
S3617

>  <Name> (472)
(20S)-Protopanaxatriol

>  <Synonyms> (472)
g-PPT, 20(S)-APPT

>  <Target> (472)
GR,ER

>  <Form> (472)
free base

>  <CAS> (472)
34080-08-5

>  <URL> (472)
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> (473)
1765

>  <Formula> (473)
C3Cl3N3O3

>  <MolWeight> (473)
232.4094

>  <Cat> (473)
S3632

>  <Name> (473)
Trichloroisocyanuric acid

>  <Synonyms> (473)
N/A

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
87-90-1

>  <URL> (473)
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> (474)
1766

>  <Formula> (474)
C5H12N2S2

>  <MolWeight> (474)
164.29218

>  <Cat> (474)
S3633

>  <Name> (474)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (474)
APDC, PDTC

>  <Target> (474)
NF-¦ÊB

>  <Form> (474)
ammonium salt

>  <CAS> (474)
5108-96-3

>  <URL> (474)
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> (475)
1769

>  <Formula> (475)
C11H10O4

>  <MolWeight> (475)
206.1947

>  <Cat> (475)
S3613

>  <Name> (475)
Scoparone

>  <Synonyms> (475)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
120-08-1

>  <URL> (475)
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> (476)
1770

>  <Formula> (476)
C15H18O2

>  <MolWeight> (476)
230.30222

>  <Cat> (476)
S3615

>  <Name> (476)
Dehydrocostus Lactone

>  <Synonyms> (476)
N/A

>  <Target> (476)
 IKK¦Â

>  <Form> (476)
free base

>  <CAS> (476)
477-43-0

>  <URL> (476)
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> (477)
1771

>  <Formula> (477)
C9H10O5

>  <MolWeight> (477)
198.1727

>  <Cat> (477)
S3629

>  <Name> (477)
Syringic acid

>  <Synonyms> (477)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
530-57-4

>  <URL> (477)
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> (478)
1772

>  <Formula> (478)
C9H10O4

>  <MolWeight> (478)
182.1733

>  <Cat> (478)
S3630

>  <Name> (478)
Methyl Vanillate

>  <Synonyms> (478)
N/A

>  <Target> (478)
Wnt/¦Â-Catenin

>  <Form> (478)
free base

>  <CAS> (478)
3943-74-6

>  <URL> (478)
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> (479)
1775

>  <Formula> (479)
C7H5NO4

>  <MolWeight> (479)
167.1189

>  <Cat> (479)
S3624

>  <Name> (479)
Quinolinic acid

>  <Synonyms> (479)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (479)
NMDAR

>  <Form> (479)
free base

>  <CAS> (479)
89-00-9

>  <URL> (479)
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> (480)
1777

>  <Formula> (480)
C7H6O3

>  <MolWeight> (480)
138.12074

>  <Cat> (480)
S3626

>  <Name> (480)
Sesamol

>  <Synonyms> (480)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (480)
Others

>  <Form> (480)
free base

>  <CAS> (480)
533-31-3

>  <URL> (480)
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> (481)
1785

>  <Formula> (481)
C9H6O3

>  <MolWeight> (481)
162.14214

>  <Cat> (481)
S3675

>  <Name> (481)
Umbelliferone

>  <Synonyms> (481)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (481)
Others

>  <Form> (481)
free base

>  <CAS> (481)
93-35-6

>  <URL> (481)
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> (482)
1788

>  <Formula> (482)
C11H8O3

>  <MolWeight> (482)
188.17942

>  <Cat> (482)
S3661

>  <Name> (482)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (482)
N/A

>  <Target> (482)
PKC

>  <Form> (482)
free base

>  <CAS> (482)
2348-82-5

>  <URL> (482)
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> (483)
1789

>  <Formula> (483)
C3H5NO4

>  <MolWeight> (483)
119.0761

>  <Cat> (483)
S3652

>  <Name> (483)
3-Nitropropionic acid

>  <Synonyms> (483)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (483)
mitochondrial respiratory Complex II succin

>  <Form> (483)
free base

>  <CAS> (483)
504-88-1

>  <URL> (483)
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> (484)
1794

>  <Formula> (484)
C14H18O4

>  <MolWeight> (484)
250.29032

>  <Cat> (484)
S3665

>  <Name> (484)
Trolox

>  <Synonyms> (484)
N/A

>  <Target> (484)
Vitamin

>  <Form> (484)
free base

>  <CAS> (484)
53188-07-1

>  <URL> (484)
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
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M  END
>  <Mol_ID> (485)
1801

>  <Formula> (485)
C25H32O2

>  <MolWeight> (485)
364.52038

>  <Cat> (485)
S3671

>  <Name> (485)
Quinestrol

>  <Synonyms> (485)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (485)
Estrogen/progestogen Receptor

>  <Form> (485)
free base

>  <CAS> (485)
152-43-2

>  <URL> (485)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (486)
1804

>  <Formula> (486)
C38H50N6O9S

>  <MolWeight> (486)
766.9034

>  <Cat> (486)
S3728

>  <Name> (486)
Grazoprevir

>  <Synonyms> (486)
MK5172

>  <Target> (486)
Hepatitis C Virus NS3/4A Protease

>  <Form> (486)
free base

>  <CAS> (486)
1350514-68-9

>  <URL> (486)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/08142017482D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (487)
1814

>  <Formula> (487)
C9H14N2O4S

>  <MolWeight> (487)
246.28346

>  <Cat> (487)
S3647

>  <Name> (487)
Mafenide Acetate

>  <Synonyms> (487)
N/A

>  <Target> (487)
carbonic anhydrase

>  <Form> (487)
acetate

>  <CAS> (487)
13009-99-9

>  <URL> (487)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/08142017482D

 13  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (488)
1829

>  <Formula> (488)
C7H22Cl3N3

>  <MolWeight> (488)
254.62868

>  <Cat> (488)
S3653

>  <Name> (488)
Spermidine trihydrochloride

>  <Synonyms> (488)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (488)
NMDAR,Autophagy

>  <Form> (488)
trihydrochloride

>  <CAS> (488)
334-50-9

>  <URL> (488)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/08142017482D

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   24.4828    6.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0910    6.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0507    4.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4157    3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5464    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1388    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8232    2.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4003    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5311    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
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 34 38  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
 50 55  1  0  0  0  0
 56 55  1  1  0  0  0
 55 57  2  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 58 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (489)
1838

>  <Formula> (489)
C49H54N8O8

>  <MolWeight> (489)
883.00186

>  <Cat> (489)
S3724

>  <Name> (489)
Velpatasvir

>  <Synonyms> (489)
GS-5816

>  <Target> (489)
NS5A

>  <Form> (489)
free base

>  <CAS> (489)
1377049-84-7

>  <URL> (489)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/08142017482D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (490)
1853

>  <Formula> (490)
C27H45N5O5

>  <MolWeight> (490)
519.6767

>  <Cat> (490)
S3733

>  <Name> (490)
Boceprevir

>  <Synonyms> (490)
N/A

>  <Target> (490)
hepatitis C virus (HCV) protease

>  <Form> (490)
free base

>  <CAS> (490)
394730-60-0

>  <URL> (490)
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> (491)
1854

>  <Formula> (491)
C15H12O2

>  <MolWeight> (491)
224.25458

>  <Cat> (491)
S3679

>  <Name> (491)
Flavanone

>  <Synonyms> (491)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (491)
Others

>  <Form> (491)
free base

>  <CAS> (491)
487-26-3

>  <URL> (491)
http://www.selleckchem.com/products/flavanone.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> (492)
1862

>  <Formula> (492)
C13H14N2R2

>  <MolWeight> (492)
198.26366

>  <Cat> (492)
S3639

>  <Name> (492)
Tacrine hydrochloride hydrate

>  <Synonyms> (492)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (492)
cholinesterase

>  <Form> (492)
hydrochloride hydrate

>  <CAS> (492)
206658-92-6

>  <URL> (492)
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> (493)
1872

>  <Formula> (493)
C9H8O3

>  <MolWeight> (493)
164.15802

>  <Cat> (493)
S4759

>  <Name> (493)
p-Coumaric Acid

>  <Synonyms> (493)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (493)
Antifection

>  <Form> (493)
free base

>  <CAS> (493)
501-98-4

>  <URL> (493)
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
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    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
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   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
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  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
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  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
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (494)
1875

>  <Formula> (494)
C26H45NO6S

>  <MolWeight> (494)
499.7036

>  <Cat> (494)
S3654

>  <Name> (494)
Tauroursodeoxycholic Acid

>  <Synonyms> (494)
N/A

>  <Target> (494)
Others

>  <Form> (494)
free base

>  <CAS> (494)
14605-22-2

>  <URL> (494)
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
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    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  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> (495)
1879

>  <Formula> (495)
C15H12O4

>  <MolWeight> (495)
256.25338

>  <Cat> (495)
S3941

>  <Name> (495)
Pinocembrin

>  <Synonyms> (495)
Pinocembrin

>  <Target> (495)
Antifection

>  <Form> (495)
free base

>  <CAS> (495)
480-39-7

>  <URL> (495)
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
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    1.2123    2.8000    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
    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
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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> (496)
1880

>  <Formula> (496)
C16H14O4

>  <MolWeight> (496)
270.27996

>  <Cat> (496)
S3867

>  <Name> (496)
Cardamoni

>  <Synonyms> (496)
Alpinetin chalcone, cardamomin

>  <Target> (496)
NF-¦ÊB,Calcium Channel

>  <Form> (496)
free base

>  <CAS> (496)
 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> (497)
1881

>  <Formula> (497)
C11H12O5

>  <MolWeight> (497)
224.20998

>  <Cat> (497)
S3981

>  <Name> (497)
Sinapinic Acid

>  <Synonyms> (497)
Sinapic acid

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <CAS> (497)
530-59-6

>  <URL> (497)
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> (498)
1883

>  <Formula> (498)
C18H22O4

>  <MolWeight> (498)
302.36488

>  <Cat> (498)
S3984

>  <Name> (498)
Nordihydroguaiaretic acid

>  <Synonyms> (498)
N/A

>  <Target> (498)
lipoxygenase

>  <Form> (498)
free base

>  <CAS> (498)
500-38-9

>  <URL> (498)
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> (499)
1885

>  <Formula> (499)
C8H12N2

>  <MolWeight> (499)
136.19428

>  <Cat> (499)
S3956

>  <Name> (499)
Tetramethylpyrazine

>  <Synonyms> (499)
ligustrazine

>  <Target> (499)
PDE

>  <Form> (499)
free base

>  <CAS> (499)
1124-11-4

>  <URL> (499)
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
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (500)
1888

>  <Formula> (500)
C6H13NO4

>  <MolWeight> (500)
163.17172

>  <Cat> (500)
S3839

>  <Name> (500)
1-Deoxynojirimycin

>  <Synonyms> (500)
duvoglustat, moranolin

>  <Target> (500)
¦Á-glucosidase

>  <Form> (500)
free base

>  <CAS> (500)
19130-96-2

>  <URL> (500)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/08142017482D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7509    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2231    9.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9334    4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1939    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9207    4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6365    3.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4212    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8615    8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0156    8.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2522   11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0273    9.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2285    5.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5272   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    7.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5363    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0059    6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3905   11.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4954   10.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   12.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9512    5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0515   10.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7940    8.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1234    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362    9.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9597   11.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5240    7.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    9.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   11.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    4.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179    4.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 85 88  1  6  0  0  0
 86 89  1  0  0  0  0
M  END
>  <Mol_ID> (501)
1890

>  <Formula> (501)
C60H102O29

>  <MolWeight> (501)
1287.43448

>  <Cat> (501)
S3815

>  <Name> (501)
Mogroside V

>  <Synonyms> (501)
N/A

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
88901-36-4

>  <URL> (501)
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
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
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  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
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 21  5  1  0  0  0  0
 22  5  1  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> (502)
1892

>  <Formula> (502)
C19H20O5

>  <MolWeight> (502)
328.3591

>  <Cat> (502)
S3819

>  <Name> (502)
Decursinol angelate

>  <Synonyms> (502)
N/A

>  <Target> (502)
PKC

>  <Form> (502)
free base

>  <CAS> (502)
130848-06-5

>  <URL> (502)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/08142017482D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (503)
1894

>  <Formula> (503)
C24H32O6

>  <MolWeight> (503)
416.50728

>  <Cat> (503)
S3822

>  <Name> (503)
Schisandrin A

>  <Synonyms> (503)
Deoxyschizandrin, Wuweizisu A

>  <Target> (503)
AdipoR2

>  <Form> (503)
free base

>  <CAS> (503)
61281-38-7

>  <URL> (503)
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> (504)
1896

>  <Formula> (504)
C21H20O11

>  <MolWeight> (504)
448.3769

>  <Cat> (504)
S3824

>  <Name> (504)
Quercitrin

>  <Synonyms> (504)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <CAS> (504)
522-12-3

>  <URL> (504)
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> (505)
1898

>  <Formula> (505)
C8H10O3

>  <MolWeight> (505)
154.1632

>  <Cat> (505)
S3826

>  <Name> (505)
Hydroxytyrosol

>  <Synonyms> (505)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
10597-60-1

>  <URL> (505)
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> (506)
1900

>  <Formula> (506)
C13H18O7

>  <MolWeight> (506)
286.27782

>  <Cat> (506)
S3828

>  <Name> (506)
Orcinol glucoside

>  <Synonyms> (506)
Sakakin

>  <Target> (506)
Others

>  <Form> (506)
free base

>  <CAS> (506)
21082-33-7

>  <URL> (506)
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> (507)
1902

>  <Formula> (507)
C30H18O10

>  <MolWeight> (507)
538.45792

>  <Cat> (507)
S3833

>  <Name> (507)
Amentoflavone

>  <Synonyms> (507)
Didemethyl Ginkgetin

>  <Target> (507)
Others

>  <Form> (507)
free base

>  <CAS> (507)
1617-53-4

>  <URL> (507)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/08142017482D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  4 10  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (508)
1903

>  <Formula> (508)
C40H52O4

>  <MolWeight> (508)
596.83848

>  <Cat> (508)
S3834

>  <Name> (508)
Astaxanthin

>  <Synonyms> (508)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (508)
Others

>  <Form> (508)
free base

>  <CAS> (508)
472-61-7

>  <URL> (508)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (509)
1904

>  <Formula> (509)
C17H26O10

>  <MolWeight> (509)
390.38234

>  <Cat> (509)
S3835

>  <Name> (509)
Loganin

>  <Synonyms> (509)
Loganoside

>  <Target> (509)
AChE,BACE1,BChE

>  <Form> (509)
free base

>  <CAS> (509)
18524-94-2

>  <URL> (509)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/08142017482D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (510)
1905

>  <Formula> (510)
C17H26O4

>  <MolWeight> (510)
294.38594

>  <Cat> (510)
S3836

>  <Name> (510)
6-Gingerol

>  <Synonyms> (510)
CI-1011

>  <Target> (510)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (510)
free base

>  <CAS> (510)
23513-14-6

>  <URL> (510)
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
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (511)
1906

>  <Formula> (511)
C20H28O4

>  <MolWeight> (511)
332.43392

>  <Cat> (511)
S3838

>  <Name> (511)
Carnosic acid

>  <Synonyms> (511)
salvin

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
639426

>  <URL> (511)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/08142017482D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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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 25 20  1  0  0  0  0
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 26 27  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> (512)
1907

>  <Formula> (512)
C27H30O10

>  <MolWeight> (512)
514.5211

>  <Cat> (512)
S3840

>  <Name> (512)
Baohuoside I

>  <Synonyms> (512)
Icariside II

>  <Target> (512)
ROS

>  <CAS> (512)
113558-15-9

>  <URL> (512)
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
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   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
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
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 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
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (513)
1909

>  <Formula> (513)
C21H20O12

>  <MolWeight> (513)
464.3763

>  <Cat> (513)
S3842

>  <Name> (513)
Isoquercitrin

>  <Synonyms> (513)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (513)
Wnt/¦Â-catenin

>  <Form> (513)
free base

>  <CAS> (513)
482-35-9

>  <URL> (513)
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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   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END
>  <Mol_ID> (514)
1910

>  <Formula> (514)
C40H58O4

>  <MolWeight> (514)
602.88612

>  <Cat> (514)
S3957

>  <Name> (514)
Gamma-Oryzanol

>  <Synonyms> (514)
N/A

>  <Target> (514)
Others

>  <Form> (514)
free base

>  <CAS> (514)
11042-64-1

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

$$$$
S3769 Palmatine.cdx
csChFnd80/08142017482D

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    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (515)
1914

>  <Formula> (515)
C21H22NO4+

>  <MolWeight> (515)
352.40368

>  <Cat> (515)
S3769

>  <Name> (515)
Palmatine

>  <Synonyms> (515)
Berbericinine, Burasaine

>  <Target> (515)
AChE,BChE 

>  <Form> (515)
free base

>  <CAS> (515)
3486-67-7

>  <URL> (515)
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> (516)
1916

>  <Formula> (516)
C8H10O2

>  <MolWeight> (516)
138.1638

>  <Cat> (516)
S3773

>  <Name> (516)
Tyrosol

>  <Synonyms> (516)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (516)
Others

>  <Form> (516)
free base

>  <CAS> (516)
501-94-0

>  <URL> (516)
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> (517)
1918

>  <Formula> (517)
C8H13ClN2

>  <MolWeight> (517)
172.65522

>  <Cat> (517)
S3775

>  <Name> (517)
Ligustrazine hydrochloride

>  <Synonyms> (517)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (517)
Immunology & Inflammation

>  <Form> (517)
hydrochloride

>  <CAS> (517)
76494-51-4

>  <URL> (517)
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> (518)
1922

>  <Formula> (518)
C19H24ClNO4

>  <MolWeight> (518)
365.85116

>  <Cat> (518)
S3758

>  <Name> (518)
Sinomenine hydrochloride

>  <Synonyms> (518)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (518)
Immunology & Inflammation

>  <Form> (518)
hydrochloride

>  <CAS> (518)
6080-33-7

>  <URL> (518)
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> (519)
1923

>  <Formula> (519)
C7H14ClNO2

>  <MolWeight> (519)
179.64456

>  <Cat> (519)
S3760

>  <Name> (519)
Stachydrine hydrochloride

>  <Synonyms> (519)
N/A

>  <Target> (519)
Others

>  <Form> (519)
chloride

>  <CAS> (519)
4136-37-2

>  <URL> (519)
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> (520)
1924

>  <Formula> (520)
C10H10O4

>  <MolWeight> (520)
194.184

>  <Cat> (520)
S3764

>  <Name> (520)
Isoferulic Acid

>  <Synonyms> (520)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (520)
Others

>  <Form> (520)
free base

>  <CAS> (520)
537-73-5

>  <URL> (520)
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> (521)
1925

>  <Formula> (521)
C16H20O9

>  <MolWeight> (521)
356.3246

>  <Cat> (521)
S3777

>  <Name> (521)
Gentiopicroside

>  <Synonyms> (521)
Gentiopicrin

>  <Target> (521)
CYP2A6,CYP2E1

>  <Form> (521)
free base

>  <CAS> (521)
20831-76-9

>  <URL> (521)
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
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   10.4391   10.9431    0.0000 O   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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   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 20 27  1  0  0  0  0
 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
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (522)
1927

>  <Formula> (522)
C35H46O20

>  <MolWeight> (522)
786.72774

>  <Cat> (522)
S3783

>  <Name> (522)
Echinacoside

>  <Synonyms> (522)
N/A

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
82854-37-3

>  <URL> (522)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/08142017482D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1413    2.7532    0.0000 O   0  0  0  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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  1  2  1  0  0  0  0
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  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  1  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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  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
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 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
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 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  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> (523)
1928

>  <Formula> (523)
C26H30O7

>  <MolWeight> (523)
454.5122

>  <Cat> (523)
S3784

>  <Name> (523)
Obacunone

>  <Synonyms> (523)
N/A

>  <Target> (523)
Nrf2,Aromatase

>  <Form> (523)
free base

>  <CAS> (523)
751-03-1

>  <URL> (523)
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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    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
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 20 21  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> (524)
1929

>  <Formula> (524)
C20H20O4

>  <MolWeight> (524)
324.3704

>  <Cat> (524)
S3786

>  <Name> (524)
Glabridin

>  <Synonyms> (524)
Q-100692, KB-289522, LS-176045

>  <Target> (524)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (524)
free base

>  <CAS> (524)
59870-68-7

>  <URL> (524)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/08142017482D

 48 51  0  0  0  0  0  0  0  0999 V2000
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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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    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
 13 19  1  0  0  0  0
 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> (525)
1931

>  <Formula> (525)
C32H46O16

>  <MolWeight> (525)
686.69804

>  <Cat> (525)
S3780

>  <Name> (525)
Secoisolariciresinol diglucoside

>  <Synonyms> (525)
N/A

>  <Target> (525)
Others

>  <Form> (525)
free base

>  <CAS> (525)
148244-82-0

>  <URL> (525)
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> (526)
1936

>  <Formula> (526)
C21H22O9

>  <MolWeight> (526)
418.39398

>  <Cat> (526)
S3930

>  <Name> (526)
Liquiritin

>  <Synonyms> (526)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
551-15-5

>  <URL> (526)
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> (527)
1937

>  <Formula> (527)
C21H22O11

>  <MolWeight> (527)
450.39278

>  <Cat> (527)
S3932

>  <Name> (527)
Astilbin

>  <Synonyms> (527)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (527)
Immunology & Inflammation related

>  <Form> (527)
free base

>  <CAS> (527)
29838-67-3

>  <URL> (527)
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> (528)
1940

>  <Formula> (528)
C5H11NO2

>  <MolWeight> (528)
117.14634

>  <Cat> (528)
S3755

>  <Name> (528)
Betaine

>  <Synonyms> (528)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (528)
Others

>  <Form> (528)
inner salt

>  <CAS> (528)
107-43-7

>  <URL> (528)
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
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  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
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (529)
1942

>  <Formula> (529)
C30H48O4

>  <MolWeight> (529)
472.69972

>  <Cat> (529)
S3837

>  <Name> (529)
Echinocystic acid

>  <Synonyms> (529)
N/A

>  <Target> (529)
Immunology & Inflammation

>  <Form> (529)
free base

>  <CAS> (529)
510-30-5

>  <URL> (529)
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> (530)
1944

>  <Formula> (530)
C18H16O7

>  <MolWeight> (530)
344.31544

>  <Cat> (530)
S3846

>  <Name> (530)
Eupatilin

>  <Synonyms> (530)
NSC 122413

>  <Target> (530)
Others

>  <Form> (530)
free base

>  <CAS> (530)
22368-21-4

>  <URL> (530)
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> (531)
1945

>  <Formula> (531)
C10H12O4

>  <MolWeight> (531)
196.19988

>  <Cat> (531)
S3848

>  <Name> (531)
Hydroxytyrosol Acetate

>  <Synonyms> (531)
HTy-Ac

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <CAS> (531)
69039-02-7

>  <URL> (531)
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> (532)
1946

>  <Formula> (532)
C19H22O6

>  <MolWeight> (532)
346.37438

>  <Cat> (532)
S4766

>  <Name> (532)
Gibberellic acid

>  <Synonyms> (532)
Gibberellin, Gibberellin A3, GA3

>  <Target> (532)
Others

>  <Form> (532)
free base

>  <CAS> (532)
28281

>  <URL> (532)
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
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5019   12.2100    0.0000 C   0  0  0  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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    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  3  7  1  1  0  0  0
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 12 13  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
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 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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 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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 31 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 30 38  1  0  0  0  0
 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> (533)
1952

>  <Formula> (533)
C48H82O18

>  <MolWeight> (533)
947.15388

>  <Cat> (533)
S3811

>  <Name> (533)
Ginsenoside Re

>  <Synonyms> (533)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
52286-59-6

>  <URL> (533)
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> (534)
1954

>  <Formula> (534)
C6H6O3

>  <MolWeight> (534)
126.11004

>  <Cat> (534)
S3885

>  <Name> (534)
Pyrogallol

>  <Synonyms> (534)
1,2,3-trihydroxybenzene

>  <Target> (534)
ROS

>  <Form> (534)
free base

>  <CAS> (534)
87-66-1

>  <URL> (534)
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> (535)
1959

>  <Formula> (535)
C14H21N3O5

>  <MolWeight> (535)
311.33364

>  <Cat> (535)
S3890

>  <Name> (535)
Leonurine

>  <Synonyms> (535)
N/A

>  <Target> (535)
Others

>  <Form> (535)
free base

>  <CAS> (535)
24697-74-3

>  <URL> (535)
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> (536)
1962

>  <Formula> (536)
C15H22O2

>  <MolWeight> (536)
234.33398

>  <Cat> (536)
S3874

>  <Name> (536)
Curcumenol

>  <Synonyms> (536)
N/A

>  <Target> (536)
NF-¦ÊB

>  <Form> (536)
free base

>  <CAS> (536)
19431-84-6

>  <URL> (536)
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> (537)
1966

>  <Formula> (537)
C10H8O4

>  <MolWeight> (537)
192.16812

>  <Cat> (537)
S3881

>  <Name> (537)
Scopoletin

>  <Synonyms> (537)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (537)
Immunology & Inflammation related

>  <Form> (537)
free base

>  <CAS> (537)
92-61-5

>  <URL> (537)
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> (538)
1967

>  <Formula> (538)
C20H19NO5

>  <MolWeight> (538)
353.36856

>  <Cat> (538)
S3883

>  <Name> (538)
Protopine

>  <Synonyms> (538)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (538)
Calcium channel/Histamine Receptor

>  <Form> (538)
free base

>  <CAS> (538)
130-86-9

>  <URL> (538)
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> (539)
1968

>  <Formula> (539)
C20H20NO4+

>  <MolWeight> (539)
338.3771

>  <Cat> (539)
S3884

>  <Name> (539)
Jatrorrhizine

>  <Synonyms> (539)
neprotin, Yatrorizine

>  <Target> (539)
AChE

>  <Form> (539)
free base

>  <CAS> (539)
3621-38-3

>  <URL> (539)
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> (540)
1969

>  <Formula> (540)
C16H18ClNO4

>  <MolWeight> (540)
323.77142

>  <Cat> (540)
S3800

>  <Name> (540)
Lycorine hydrochloride

>  <Synonyms> (540)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (540)
HCV proteases

>  <Form> (540)
hydrochloride

>  <CAS> (540)
2188-68-3

>  <URL> (540)
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> (541)
1972

>  <Formula> (541)
C24H26O6

>  <MolWeight> (541)
410.45964

>  <Cat> (541)
S3804

>  <Name> (541)
Alpha-Mangostin

>  <Synonyms> (541)
N/A

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
1551491

>  <URL> (541)
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> (542)
1974

>  <Formula> (542)
C19H18O11

>  <MolWeight> (542)
422.33962

>  <Cat> (542)
S3808

>  <Name> (542)
Mangiferin

>  <Synonyms> (542)
Alpizarin, Chinomin, Hedysarid

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
4773-96-0

>  <URL> (542)
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> (543)
1980

>  <Formula> (543)
C41H68O14

>  <MolWeight> (543)
784.97022

>  <Cat> (543)
S3901

>  <Name> (543)
Astragaloside IV

>  <Synonyms> (543)
AST-IV, AS-IV

>  <Target> (543)
Others

>  <Form> (543)
free base

>  <CAS> (543)
84687-43-4

>  <URL> (543)
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> (544)
1984

>  <Formula> (544)
C8H8O5

>  <MolWeight> (544)
184.14612

>  <Cat> (544)
S3790

>  <Name> (544)
Methyl gallate

>  <Synonyms> (544)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (544)
Immunology & Inflammation related

>  <Form> (544)
free base

>  <CAS> (544)
99-24-1

>  <URL> (544)
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> (545)
1990

>  <Formula> (545)
C7H6O4

>  <MolWeight> (545)
154.12014

>  <Cat> (545)
S3799

>  <Name> (545)
Gentisic acid

>  <Synonyms> (545)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (545)
Immunology & Inflammation related

>  <Form> (545)
free base

>  <CAS> (545)
490-79-9

>  <URL> (545)
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> (546)
1994

>  <Formula> (546)
C23H28O13

>  <MolWeight> (546)
512.46062

>  <Cat> (546)
S3765

>  <Name> (546)
Picroside II

>  <Synonyms> (546)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (546)
Immunology & Inflammation related

>  <Form> (546)
free base

>  <CAS> (546)
39012-20-9

>  <URL> (546)
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
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M  END
>  <Mol_ID> (547)
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>  <Formula> (547)
C27H34O11

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>  <Cat> (547)
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Forsythin

>  <Synonyms> (547)
Phillyrin

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
487-41-2

>  <URL> (547)
http://www.selleckchem.com/products/forsythin.html

$$$$
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>  <Mol_ID> (548)
2002

>  <Formula> (548)
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>  <Cat> (548)
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>  <Name> (548)
LY2109761

>  <Synonyms> (548)
N/A

>  <Target> (548)
TGF-beta/Smad

>  <Form> (548)
Free Base

>  <CAS> (548)
700874-71-1 

>  <URL> (548)
http://www.selleckchem.com/products/ly2109761.html

$$$$
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csChFnd80/08142017482D

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>  <Mol_ID> (549)
2004

>  <Formula> (549)
C28H62Cl8N8

>  <MolWeight> (549)
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>  <Cat> (549)
S3013

>  <Name> (549)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (549)
AMD3100 

>  <Target> (549)
CXCR

>  <Form> (549)
Octahydrochloride 

>  <CAS> (549)
155148-31-5

>  <URL> (549)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
LY364947.cdx
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>  <Mol_ID> (550)
2006

>  <Formula> (550)
C17H12N4

>  <MolWeight> (550)
272.30398

>  <Cat> (550)
S2805

>  <Name> (550)
LY364947

>  <Synonyms> (550)
N/A

>  <Target> (550)
TGF-beta/Smad

>  <Form> (550)
Free Base

>  <CAS> (550)
396129-53-6

>  <URL> (550)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (551)
2008

>  <Formula> (551)
C35H28F3N5O2

>  <MolWeight> (551)
607.6243296

>  <Cat> (551)
S2827

>  <Name> (551)
Torin 1

>  <Synonyms> (551)
N/A 

>  <Target> (551)
mTOR

>  <Form> (551)
Free Base

>  <CAS> (551)
1222998-36-8

>  <URL> (551)
http://www.selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (552)
2013

>  <Formula> (552)
C12H10N6O

>  <MolWeight> (552)
254.2474

>  <Cat> (552)
S2870

>  <Name> (552)
TG 100713

>  <Synonyms> (552)
N/A

>  <Target> (552)
PI3K

>  <Form> (552)
Free Base

>  <CAS> (552)
925705-73-3

>  <URL> (552)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (553)
2016

>  <Formula> (553)
C18H17ClN2O3S

>  <MolWeight> (553)
376.85718

>  <Cat> (553)
S7096

>  <Name> (553)
KY02111

>  <Synonyms> (553)
N/A

>  <Target> (553)
Wnt/beta-catenin

>  <Form> (553)
Free Base

>  <CAS> (553)
1118807-13-8

>  <URL> (553)
https://www.selleckchem.com/products/ky02111.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (554)
2018

>  <Formula> (554)
C18H18N2O4

>  <MolWeight> (554)
326.34652

>  <Cat> (554)
S8043

>  <Name> (554)
Scriptaid 

>  <Synonyms> (554)
Scriptide, GCK 1026

>  <Target> (554)
HDAC

>  <Form> (554)
Free Base

>  <CAS> (554)
287383-59-9

>  <URL> (554)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (555)
2024

>  <Formula> (555)
C23H31N3O4S2

>  <MolWeight> (555)
477.63994

>  <Cat> (555)
S7155

>  <Name> (555)
Batimastat (BB-94)

>  <Synonyms> (555)
Batimastat

>  <Target> (555)
MMP

>  <Form> (555)
Free Base

>  <CAS> (555)
130370-60-4

>  <URL> (555)
https://www.selleckchem.com/products/bb-94.html

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

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M  END
>  <Mol_ID> (556)
2025

>  <Formula> (556)
C20H28N4O4

>  <MolWeight> (556)
388.46072

>  <Cat> (556)
S7157

>  <Name> (556)
Ilomastat (GM6001, Galardin)

>  <Synonyms> (556)
N/A

>  <Target> (556)
MMP

>  <Form> (556)
Free Base

>  <CAS> (556)
142880-36-2

>  <URL> (556)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (557)
2026

>  <Formula> (557)
C28H41N7O4

>  <MolWeight> (557)
539.66964

>  <Cat> (557)
S7353

>  <Name> (557)
EPZ004777

>  <Synonyms> (557)
N/A

>  <Target> (557)
Histone Methyltransferase

>  <Form> (557)
Free Base

>  <CAS> (557)
1338466-77-5

>  <URL> (557)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (558)
2027

>  <Formula> (558)
C29H37N5O3

>  <MolWeight> (558)
503.63578

>  <Cat> (558)
S7122

>  <Name> (558)
XL888

>  <Synonyms> (558)
N/A

>  <Target> (558)
HSP (e.g. HSP90)

>  <Form> (558)
Free Base

>  <CAS> (558)
1149705-71-4

>  <URL> (558)
https://www.selleckchem.com/products/xl888.html

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

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M  END
>  <Mol_ID> (559)
2030

>  <Formula> (559)
C23H18Cl3FN4O3S

>  <MolWeight> (559)
555.8364232

>  <Cat> (559)
S7136

>  <Name> (559)
CGK 733

>  <Synonyms> (559)
N/A

>  <Target> (559)
ATM/ATR

>  <Form> (559)
Free Base

>  <CAS> (559)
905973-89-9

>  <URL> (559)
http://www.selleckchem.com/products/cgk-733.html

$$$$
TCID.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (560)
2035

>  <Formula> (560)
C9H2Cl4O2

>  <MolWeight> (560)
283.92298

>  <Cat> (560)
S7140

>  <Name> (560)
TCID

>  <Synonyms> (560)
UCH-L3 Inhibitor

>  <Target> (560)
DUB

>  <Form> (560)
Free Base

>  <CAS> (560)
30675-13-9

>  <URL> (560)
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> (561)
2037

>  <Formula> (561)
C18H21FN2O

>  <MolWeight> (561)
300.3705432

>  <Cat> (561)
S7134

>  <Name> (561)
IU1

>  <Synonyms> (561)
N/A

>  <Target> (561)
Proteasome

>  <Form> (561)
Free Base

>  <CAS> (561)
314245-33-5

>  <URL> (561)
http://www.selleckchem.com/products/iu1.html

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

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (562)
2038

>  <Formula> (562)
C23H27N5

>  <MolWeight> (562)
373.49398

>  <Cat> (562)
S7092

>  <Name> (562)
SANT-1

>  <Synonyms> (562)
N/A

>  <Target> (562)
Smoothened

>  <Form> (562)
Free Base

>  <CAS> (562)
304909-07-7

>  <URL> (562)
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> (563)
2040

>  <Formula> (563)
C18H32ClN3O8P2

>  <MolWeight> (563)
515.862502

>  <Cat> (563)
S4157

>  <Name> (563)
Chloroquine Phosphate

>  <Synonyms> (563)
N/A

>  <Target> (563)
Others

>  <Form> (563)
Diphosphate

>  <CAS> (563)
50-63-5

>  <URL> (563)
http://www.selleckchem.com/products/chloroquine-phosphate.html

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

 25 27  0  0  0  0  0  0  0  0999 V2000
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668467-91-2

>  <URL> (564)
http://www.selleckchem.com/products/ldn-57444.html

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ROCK

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Free Base

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1342278-01-6

>  <URL> (565)
http://www.selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
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ALK

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Free Base

>  <CAS> (566)
1356962-20-3

>  <URL> (566)
http://www.selleckchem.com/products/azd3463.html

$$$$
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csChFnd80/08142017482D

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P5091 (P005091)

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DUB

>  <Form> (567)
Free Base

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882257-11-6

>  <URL> (567)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
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>  <Form> (568)
free base

>  <CAS> (568)
82373-94-2

>  <URL> (568)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (569)
2058

>  <Formula> (569)
C15H22O10

>  <MolWeight> (569)
362.32918

>  <Cat> (569)
S3909

>  <Name> (569)
Catalpol

>  <Synonyms> (569)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (569)
Others

>  <Form> (569)
free base

>  <CAS> (569)
2415-24-9

>  <URL> (569)
http://www.selleckchem.com/products/catalpol.html

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

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M  END
>  <Mol_ID> (570)
2062

>  <Formula> (570)
C54H92O23

>  <MolWeight> (570)
1109.29448

>  <Cat> (570)
S3924

>  <Name> (570)
Ginsenoside Rb1

>  <Synonyms> (570)
Gypenoside ¢ó

>  <Target> (570)
Others

>  <Form> (570)
free base

>  <CAS> (570)
41753-43-9

>  <URL> (570)
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> (571)
2064

>  <Formula> (571)
C10H12O5

>  <MolWeight> (571)
212.19928

>  <Cat> (571)
S3862

>  <Name> (571)
Gallic acid trimethyl ether

>  <Synonyms> (571)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (571)
Others

>  <Form> (571)
free base

>  <CAS> (571)
118-41-2

>  <URL> (571)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

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

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    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (572)
2069

>  <Formula> (572)
C13H12N2O

>  <MolWeight> (572)
212.24718

>  <Cat> (572)
S3868

>  <Name> (572)
Harmine

>  <Synonyms> (572)
telepathine

>  <Target> (572)
PPAR¦Ã,MAO-A

>  <Form> (572)
free base

>  <CAS> (572)
442-51-3

>  <URL> (572)
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> (573)
2070

>  <Formula> (573)
C8H8O4

>  <MolWeight> (573)
168.14672

>  <Cat> (573)
S3869

>  <Name> (573)
Methyl protocatechuate

>  <Synonyms> (573)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (573)
Others

>  <Form> (573)
free base

>  <CAS> (573)
2150-43-8

>  <URL> (573)
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> (574)
2071

>  <Formula> (574)
C7H14O6

>  <MolWeight> (574)
194.18246

>  <Cat> (574)
S3870

>  <Name> (574)
D-Pinitol

>  <Synonyms> (574)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
10284-63-6

>  <URL> (574)
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> (575)
2072

>  <Formula> (575)
C6H12O6

>  <MolWeight> (575)
180.15588

>  <Cat> (575)
S3849

>  <Name> (575)
D-Galactose

>  <Synonyms> (575)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
59-23-4

>  <URL> (575)
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> (576)
2078

>  <Formula> (576)
C7H8O2

>  <MolWeight> (576)
124.13722

>  <Cat> (576)
S3857

>  <Name> (576)
4-Hydroxybenzyl alcohol

>  <Synonyms> (576)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (576)
Others

>  <Form> (576)
free base

>  <CAS> (576)
623-05-2

>  <URL> (576)
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> (577)
2080

>  <Formula> (577)
C8H10O3

>  <MolWeight> (577)
154.1632

>  <Cat> (577)
S3859

>  <Name> (577)
Vanillyl Alcohol

>  <Synonyms> (577)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (577)
Others

>  <Form> (577)
free base

>  <CAS> (577)
498-00-0

>  <URL> (577)
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> (578)
2081

>  <Formula> (578)
C30H50O5

>  <MolWeight> (578)
490.715

>  <Cat> (578)
S3894

>  <Name> (578)
Cycloastragenol

>  <Synonyms> (578)
Cyclogalegigenin, Astramembrangenin

>  <Target> (578)
telomerase

>  <Form> (578)
free base

>  <CAS> (578)
84605-18-5

>  <URL> (578)
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> (579)
2085

>  <Formula> (579)
C20H16N2O5

>  <MolWeight> (579)
364.35144

>  <Cat> (579)
S3898

>  <Name> (579)
Hydroxy Camptothecine

>  <Synonyms> (579)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (579)
DNA topoisomerase I

>  <Form> (579)
free base

>  <CAS> (579)
64439-81-2

>  <URL> (579)
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> (580)
2089

>  <Formula> (580)
C16H17NO4

>  <MolWeight> (580)
287.31048

>  <Cat> (580)
S3903

>  <Name> (580)
Lycorine

>  <Synonyms> (580)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (580)
acetylcholinesterase 

>  <Form> (580)
free base

>  <CAS> (580)
476-28-8

>  <URL> (580)
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> (581)
2091

>  <Formula> (581)
C20H30O3

>  <MolWeight> (581)
318.4504

>  <Cat> (581)
S3905

>  <Name> (581)
Iso-Steviol

>  <Synonyms> (581)
N/A

>  <Target> (581)
Others

>  <Form> (581)
free base

>  <CAS> (581)
27975-19-5

>  <URL> (581)
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> (582)
2093

>  <Formula> (582)
C10H12O2

>  <MolWeight> (582)
164.20108

>  <Cat> (582)
S4761

>  <Name> (582)
Thymoquinone

>  <Synonyms> (582)
N/A

>  <Target> (582)
Others

>  <Form> (582)
free base

>  <CAS> (582)
490-91-5

>  <URL> (582)
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> (583)
2095

>  <Formula> (583)
C22H22O11

>  <MolWeight> (583)
462.40348

>  <Cat> (583)
S3818

>  <Name> (583)
Tectoridin

>  <Synonyms> (583)
Shekanin

>  <Target> (583)
Others

>  <Form> (583)
free base

>  <CAS> (583)
611-40-5

>  <URL> (583)
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> (584)
2099

>  <Formula> (584)
C6H12N2O3

>  <MolWeight> (584)
160.17108

>  <Cat> (584)
S4800

>  <Name> (584)
Daminozide

>  <Synonyms> (584)
Aminozide, Succinic Acid

>  <Target> (584)
PHF8,KDM2A 

>  <Form> (584)
free base

>  <CAS> (584)
1596-84-5

>  <URL> (584)
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> (585)
2100

>  <Formula> (585)
C11H11NO2

>  <MolWeight> (585)
189.21054

>  <Cat> (585)
S4809

>  <Name> (585)
3-Indolepropionic acid

>  <Synonyms> (585)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (585)
Others

>  <Form> (585)
free base

>  <CAS> (585)
830-96-6

>  <URL> (585)
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> (586)
2101

>  <Formula> (586)
C15H14O4

>  <MolWeight> (586)
258.26926

>  <Cat> (586)
S4779

>  <Name> (586)
Menadiol Diacetate

>  <Synonyms> (586)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (586)
Others

>  <Form> (586)
free base

>  <CAS> (586)
573-20-6

>  <URL> (586)
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> (587)
2104

>  <Formula> (587)
C16H12O3

>  <MolWeight> (587)
252.26468

>  <Cat> (587)
S4782

>  <Name> (587)
5-methoxyflavone

>  <Synonyms> (587)
N/A

>  <Target> (587)
DNA polymerase ¦Â

>  <Form> (587)
free base

>  <CAS> (587)
42079-78-7

>  <URL> (587)
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> (588)
2105

>  <Formula> (588)
C8H7NS

>  <MolWeight> (588)
149.21288

>  <Cat> (588)
S4783

>  <Name> (588)
Benzyl isothiocyanate

>  <Synonyms> (588)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (588)
Others

>  <Form> (588)
free base

>  <CAS> (588)
622-78-6

>  <URL> (588)
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> (589)
2110

>  <Formula> (589)
C10H12O2

>  <MolWeight> (589)
164.20108

>  <Cat> (589)
S4771

>  <Name> (589)
¦Â-thujaplicin

>  <Synonyms> (589)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
499-44-5

>  <URL> (589)
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> (590)
2128

>  <Formula> (590)
C15H12O2

>  <MolWeight> (590)
224.25458

>  <Cat> (590)
S4763

>  <Name> (590)
4-Hydroxychalcone

>  <Synonyms> (590)
P-Cinnamoylphenol

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
20426-12-4

>  <URL> (590)
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> (591)
2130

>  <Formula> (591)
C9H10O4

>  <MolWeight> (591)
182.1733

>  <Cat> (591)
S4765

>  <Name> (591)
Syringaldehyde

>  <Synonyms> (591)
Syringic aldehyde

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <CAS> (591)
134-96-3

>  <URL> (591)
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> (592)
2137

>  <Formula> (592)
C15H10O2

>  <MolWeight> (592)
222.2387

>  <Cat> (592)
S3967

>  <Name> (592)
Flavone

>  <Synonyms> (592)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
525-82-6

>  <URL> (592)
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> (593)
2138

>  <Formula> (593)
C7H6O4

>  <MolWeight> (593)
154.12014

>  <Cat> (593)
S3975

>  <Name> (593)
Protocatechuic acid

>  <Synonyms> (593)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <CAS> (593)
99-50-3

>  <URL> (593)
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> (594)
2142

>  <Formula> (594)
C8H11NO3

>  <MolWeight> (594)
169.17784

>  <Cat> (594)
S3980

>  <Name> (594)
Pyridoxine

>  <Synonyms> (594)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
65-23-6

>  <URL> (594)
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> (595)
2155

>  <Formula> (595)
C10H12O4

>  <MolWeight> (595)
196.19988

>  <Cat> (595)
S3993

>  <Name> (595)
Ethyl Vanillate

>  <Synonyms> (595)
Bourbonal, Ethylprotal

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
617-05-0

>  <URL> (595)
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> (596)
2158

>  <Formula> (596)
C8H14O2S2

>  <MolWeight> (596)
206.32556

>  <Cat> (596)
S3996

>  <Name> (596)
Thioctic acid

>  <Synonyms> (596)
DL-¦Á-Lipoic Acid

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
1077-28-7

>  <URL> (596)
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> (597)
2160

>  <Formula> (597)
C8H14O2S2

>  <MolWeight> (597)
206.32556

>  <Cat> (597)
S3998

>  <Name> (597)
(+)-¦Á-Lipoic acid

>  <Synonyms> (597)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
1200-22-2

>  <URL> (597)
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
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M  END
>  <Mol_ID> (598)
2167

>  <Formula> (598)
C35H46ClN5O9S

>  <MolWeight> (598)
748.28584

>  <Cat> (598)
S4935

>  <Name> (598)
Asunaprevir

>  <Synonyms> (598)
BMS-650032

>  <Target> (598)
hepatitis C virus enzyme serine protease NS

>  <Form> (598)
free base

>  <CAS> (598)
630420-16-5

>  <URL> (598)
http://www.selleckchem.com/products/asunaprevir.html

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

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M  END
>  <Mol_ID> (599)
2169

>  <Formula> (599)
C38H47N5O7S2

>  <MolWeight> (599)
749.93908

>  <Cat> (599)
S5015

>  <Name> (599)
TMC-435, TMC-435350

>  <Synonyms> (599)
TMC-435, TMC-435350

>  <Target> (599)
HCV NS3/4A protease

>  <Form> (599)
free base

>  <CAS> (599)
923604-59-5

>  <URL> (599)
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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M  END
>  <Mol_ID> (600)
2173

>  <Formula> (600)
C30H50O5

>  <MolWeight> (600)
490.715

>  <Cat> (600)
S4981

>  <Name> (600)
Cyclogalegenol

>  <Synonyms> (600)
Astramembrangenin, Cyclosieversigenin

>  <Target> (600)
Telomerase

>  <CAS> (600)
78574-94-4

>  <URL> (600)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/08142017482D

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   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   12.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   13.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   11.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500    9.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5833   11.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   12.6355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2258   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9500    8.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2258   13.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   15.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    7.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    6.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5170    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343    3.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5156    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    3.5115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2888    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5156    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   14.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   12.0128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389   18.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   11.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4429   11.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   10.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 68  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 37  1  1  0  0  0
 30 34  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  6  0  0  0
 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
 35 41  1  0  0  0  0
 42 38  1  1  0  0  0
 40 43  1  0  0  0  0
 40 69  1  6  0  0  0
 40 70  1  1  0  0  0
 41 44  1  6  0  0  0
 41 43  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 59 63  1  6  0  0  0
 61 64  1  6  0  0  0
 61 62  1  0  0  0  0
 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (601)
2175

>  <Formula> (601)
C48H78O20

>  <MolWeight> (601)
975.12092

>  <Cat> (601)
S3843

>  <Name> (601)
Madecassoside

>  <Synonyms> (601)
Asiaticoside A

>  <Target> (601)
Others

>  <Form> (601)
free base
free base
free bas

>  <CAS> (601)
34540-22-2

>  <URL> (601)
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> (602)
2181

>  <Formula> (602)
C10H14O2

>  <MolWeight> (602)
166.21696

>  <Cat> (602)
S4990

>  <Name> (602)
TBHQ

>  <Synonyms> (602)
Tert-butylhydroquinone

>  <Target> (602)
Nrf2

>  <Form> (602)
free base

>  <CAS> (602)
1948-33-0

>  <URL> (602)
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> (603)
2200

>  <Formula> (603)
C21H27Cl3N2O3

>  <MolWeight> (603)
461.80968

>  <Cat> (603)
S4849

>  <Name> (603)
Levocetirizine Dihydrochloride

>  <Synonyms> (603)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (603)
Histamine Receptor

>  <Form> (603)
dihydrochloride 

>  <CAS> (603)
130018-87-0

>  <URL> (603)
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> (604)
2203

>  <Formula> (604)
C8H8O3

>  <MolWeight> (604)
152.14732

>  <Cat> (604)
S4863

>  <Name> (604)
4-Hydroxyphenylacetic acid

>  <Synonyms> (604)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <CAS> (604)
156-38-7

>  <URL> (604)
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> (605)
2210

>  <Formula> (605)
C6H6O3

>  <MolWeight> (605)
126.11004

>  <Cat> (605)
S4940

>  <Name> (605)
Maltol

>  <Synonyms> (605)
Larixinic acid, Palatone, Veltol

>  <Target> (605)
Others

>  <CAS> (605)
118-71-8

>  <URL> (605)
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
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   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (606)
2216

>  <Formula> (606)
C32H40O8

>  <MolWeight> (606)
552.6552

>  <Cat> (606)
S3832

>  <Name> (606)
Euphorbiasteroid

>  <Synonyms> (606)
Euphorbia factor L1

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
28649-59-4

>  <URL> (606)
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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M  END
>  <Mol_ID> (607)
2249

>  <Formula> (607)
C12H22O12

>  <MolWeight> (607)
358.29588

>  <Cat> (607)
S4964

>  <Name> (607)
Lactobionic acid

>  <Synonyms> (607)
Galactosylgluconic acid

>  <Target> (607)
Others

>  <CAS> (607)
96-82-2

>  <URL> (607)
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> (608)
2251

>  <Formula> (608)
C10H8O4

>  <MolWeight> (608)
192.16812

>  <Cat> (608)
S4966

>  <Name> (608)
4-Methylesculetin

>  <Synonyms> (608)
N/A

>  <Target> (608)
Immunology & Inflammation related

>  <Form> (608)
free base

>  <CAS> (608)
529-84-0

>  <URL> (608)
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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   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   15.9492    2.8000    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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  6  1  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> (609)
2254

>  <Formula> (609)
C34H38N3O7P

>  <MolWeight> (609)
631.655181

>  <Cat> (609)
S4977

>  <Name> (609)
Efonidipine

>  <Synonyms> (609)
NZ-105

>  <Target> (609)
Calcium Channel

>  <Form> (609)
free base

>  <CAS> (609)
111011-63-3

>  <URL> (609)
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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    2.4274    5.6026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2008    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4907    2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9126    3.5029    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    7.6970    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (610)
2255

>  <Formula> (610)
C13H6Cl5NO3

>  <MolWeight> (610)
401.45664

>  <Cat> (610)
S5017

>  <Name> (610)
Oxyclozanide

>  <Synonyms> (610)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (610)
Anti-infection

>  <Form> (610)
free base

>  <CAS> (610)
2277-92-1

>  <URL> (610)
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
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (611)
2262

>  <Formula> (611)
C19H18N6O6

>  <MolWeight> (611)
426.38282

>  <Cat> (611)
S4866

>  <Name> (611)
Nicarbazin

>  <Synonyms> (611)
N/A

>  <Target> (611)
Anti-infection

>  <Form> (611)
salt

>  <CAS> (611)
330-95-0

>  <URL> (611)
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> (612)
2263

>  <Formula> (612)
C15H12O2

>  <MolWeight> (612)
224.25458

>  <Cat> (612)
S4937

>  <Name> (612)
4'-Hydroxychalcone

>  <Synonyms> (612)
P-Cinnamoylphenol

>  <Target> (612)
Others

>  <Form> (612)
free base

>  <CAS> (612)
2657-25-2

>  <URL> (612)
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> (613)
2268

>  <Formula> (613)
C8H15NaO2

>  <MolWeight> (613)
166.19327

>  <Cat> (613)
S1168

>  <Name> (613)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (613)
N/A 

>  <Target> (613)
GABA Receptor, HDAC

>  <CAS> (613)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (613)
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
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9525    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    7.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   10.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    4.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   13.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8666   13.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762    6.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382    9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4000   14.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4478   13.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    7.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0476    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3620    4.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   15.7428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8573    6.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    1.3717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4478   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2001    1.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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 41 50  1  6  0  0  0
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 44 53  1  1  0  0  0
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 47 55  1  0  0  0  0
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 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (614)
2271

>  <Formula> (614)
C47H80O18

>  <MolWeight> (614)
933.1273

>  <Cat> (614)
S3785

>  <Name> (614)
Notoginsenoside R1

>  <Synonyms> (614)
Sanchinoside R1

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
80418-24-2

>  <URL> (614)
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
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  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> (615)
2272

>  <Formula> (615)
C7H6O3

>  <MolWeight> (615)
138.12074

>  <Cat> (615)
S3952

>  <Name> (615)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (615)
protocatechuic aldehyde

>  <Target> (615)
Others

>  <Form> (615)
free base

>  <CAS> (615)
139-85-5

>  <URL> (615)
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> (616)
2274

>  <Formula> (616)
C9H10O4

>  <MolWeight> (616)
182.1733

>  <Cat> (616)
S3969

>  <Name> (616)
Veratric acid

>  <Synonyms> (616)
3,4-Dimethoxybenzoic acid

>  <Target> (616)
Immunology & Inflammation related

>  <Form> (616)
free base

>  <CAS> (616)
34152

>  <URL> (616)
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> (617)
2285

>  <Formula> (617)
C19H19ClN6O4S3

>  <MolWeight> (617)
527.03996

>  <Cat> (617)
S1154

>  <Name> (617)
SNS-314 Mesylate

>  <Synonyms> (617)
N/A

>  <Target> (617)
Aurora Kinase

>  <Form> (617)
Mesylate

>  <CAS> (617)
1146618-41-8

>  <URL> (617)
http://www.selleckchem.com/products/SNS-314.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> (618)
2288

>  <Formula> (618)
C15H14O6

>  <MolWeight> (618)
290.26806

>  <Cat> (618)
S4722

>  <Name> (618)
(+)-Catechin

>  <Synonyms> (618)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (618)
Others

>  <Form> (618)
Free Base

>  <CAS> (618)
154-23-4

>  <URL> (618)
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
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (619)
2289

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C21H18O12

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S3810

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Scutellarin

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Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (619)
Others

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free base

>  <CAS> (619)
27740-01-8

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

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csChFnd80/08142017482D

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2291

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C5H6ClNO5RRu

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296.62784

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S7448

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CORM-3

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N/A

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Immunology & Inflammation related

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Complex

>  <CAS> (620)
475473-26-8

>  <URL> (620)
http://www.selleckchem.com/products/corm-3.html

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untitled.cdx
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2297

>  <Formula> (621)
C21H46NO4P

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407.568001

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S3056

>  <Name> (621)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (621)
N/A

>  <Target> (621)
Akt

>  <Form> (621)
Free Base

>  <CAS> (621)
58066-85-6

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

$$$$
NU7026.cdx
csChFnd80/08142017482D

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2302

>  <Formula> (622)
C17H15NO3

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281.3059

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S2893

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NU7026

>  <Synonyms> (622)
N/A

>  <Target> (622)
DNA-PK

>  <Form> (622)
Free Base

>  <CAS> (622)
154447-35-5

>  <URL> (622)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/08142017482D

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N/A

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Pim

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Free Base

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438190-29-5

>  <URL> (623)
http://www.selleckchem.com/products/smi-4a.html

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ATM/ATR

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Free Base

>  <CAS> (624)
1232410-49-9

>  <URL> (624)
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (625)
2321

>  <Formula> (625)
C22H22F3N3O3

>  <MolWeight> (625)
433.4235896

>  <Cat> (625)
S8002

>  <Name> (625)
GSK2636771

>  <Synonyms> (625)
N/A

>  <Target> (625)
PI3K

>  <Form> (625)
Free Base

>  <CAS> (625)
1372540-25-4

>  <URL> (625)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/08142017482D

 32 34  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (626)
2322

>  <Formula> (626)
C24H27N5O3

>  <MolWeight> (626)
433.50288

>  <Cat> (626)
S8001

>  <Name> (626)
ACY-1215

>  <Synonyms> (626)
N/A

>  <Target> (626)
HDAC

>  <Form> (626)
Free Base

>  <CAS> (626)
1316214-52-4

>  <URL> (626)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
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  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (627)
2323

>  <Formula> (627)
C18H16ClN3O2

>  <MolWeight> (627)
341.79154

>  <Cat> (627)
S8003

>  <Name> (627)
PQ 401

>  <Synonyms> (627)
N/A

>  <Target> (627)
IGF-1R

>  <Form> (627)
Free Base

>  <CAS> (627)
196868-63-0

>  <URL> (627)
http://www.selleckchem.com/products/pq-401.html

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

 26 27  0  0  0  0  0  0  0  0999 V2000
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  5 11  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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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (628)
2324

>  <Formula> (628)
C20H23N3O2S

>  <MolWeight> (628)
369.48052

>  <Cat> (628)
S8000

>  <Name> (628)
Tenovin-1

>  <Synonyms> (628)
N/A

>  <Target> (628)
p53

>  <Form> (628)
Free Base

>  <CAS> (628)
380315-80-0

>  <URL> (628)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
AZD5363.cdx
csChFnd80/08142017482D

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IWR-1

>  <Target> (633)
Wnt/beta-catenin

>  <Form> (633)
Free Base

>  <CAS> (633)
1127442-82-3

>  <URL> (633)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (634)
2350

>  <Formula> (634)
C25H32N4O7S

>  <MolWeight> (634)
532.60918

>  <Cat> (634)
S7049

>  <Name> (634)
Oprozomib (ONX 0912)

>  <Synonyms> (634)
N/A

>  <Target> (634)
Proteasome

>  <Form> (634)
Free Base

>  <CAS> (634)
935888-69-0

>  <URL> (634)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
(+)-JQ1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (635)
2353

>  <Formula> (635)
C23H25ClN4O2S

>  <MolWeight> (635)
456.9882

>  <Cat> (635)
S7110

>  <Name> (635)
(+)-JQ1

>  <Synonyms> (635)
N/A

>  <Target> (635)
BET

>  <Form> (635)
Free Base

>  <CAS> (635)
1268524-70-4

>  <URL> (635)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (636)
2354

>  <Formula> (636)
C24H28ClN5O2

>  <MolWeight> (636)
453.96442

>  <Cat> (636)
S7070

>  <Name> (636)
GSK J4 HCl

>  <Synonyms> (636)
N/A

>  <Target> (636)
Histone Demethylase

>  <Form> (636)
Hydrochloride

>  <CAS> (636)
1373423-53-0(free base)

>  <URL> (636)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/08142017482D

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2355

>  <Formula> (637)
C8H5NO4S

>  <MolWeight> (637)
211.1946

>  <Cat> (637)
S7024

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Stattic

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N/A

>  <Target> (637)
STAT

>  <Form> (637)
Free Base

>  <CAS> (637)
19983-44-9

>  <URL> (637)
http://www.selleckchem.com/products/stattic.html

$$$$
Butein.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (638)
2361

>  <Formula> (638)
C15H12O5

>  <MolWeight> (638)
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>  <Cat> (638)
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Butein

>  <Synonyms> (638)
N/A

>  <Target> (638)
EGFR

>  <Form> (638)
Free Base

>  <CAS> (638)
487-52-5

>  <URL> (638)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (639)
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C9H12N2O5

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Zebularine

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N/A

>  <Target> (639)
DNA Methyltransferase

>  <Form> (639)
Free Base

>  <CAS> (639)
654065

>  <URL> (639)
https://www.selleckchem.com/products/zebularine.html

$$$$
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C24H32N6O3

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S8040

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GDC-0349

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RG7603

>  <Target> (640)
mTOR

>  <Form> (640)
Free Base

>  <CAS> (640)
1207360-89-1

>  <URL> (640)
https://www.selleckchem.com/products/gdc-0349.html

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AZD2461

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PARP

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Free Base

>  <CAS> (641)
1174043-16-3

>  <URL> (641)
https://www.selleckchem.com/products/azd2461.html

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PI3K 

>  <Form> (642)
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>  <CAS> (642)
956958-53-5

>  <URL> (642)
http://www.selleckchem.com/products/XL147.html

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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (643)
2377

>  <Formula> (643)
C22H24ClN3O4

>  <MolWeight> (643)
429.89666

>  <Cat> (643)
S1023

>  <Name> (643)
Erlotinib(OSI-744)

>  <Synonyms> (643)
(CP358774, NSC 718781) HCl

>  <Target> (643)
EGFR

>  <Form> (643)
Hydrochloride

>  <CAS> (643)
183319-69-9

>  <URL> (643)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

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

 19 19  0  0  0  0  0  0  0  0999 V2000
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  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (644)
2379

>  <Formula> (644)
C9H12ClF2N3O4

>  <MolWeight> (644)
299.6590864

>  <Cat> (644)
S1149

>  <Name> (644)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (644)
Gemzar

>  <Target> (644)
DNA/RNA Synthesis

>  <Form> (644)
Hydrochloride

>  <CAS> (644)
122111-03-9

>  <URL> (644)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08142017482D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (645)
2380

>  <Formula> (645)
C16H15BrClN5O4S

>  <MolWeight> (645)
488.7434

>  <Cat> (645)
S1205

>  <Name> (645)
PIK-75 

>  <Synonyms> (645)
N/A

>  <Target> (645)
PI3K, DNA-PK

>  <Form> (645)
Hydrochloride

>  <CAS> (645)
372196-77-5

>  <URL> (645)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Carboplatin.cdx
csChFnd80/08142017482D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (646)
2383

>  <Formula> (646)
C6H12N2O4Pt

>  <MolWeight> (646)
371.24848

>  <Cat> (646)
S1215

>  <Name> (646)
Carboplatin

>  <Synonyms> (646)
Paraplatin

>  <Target> (646)
DNA/RNA Synthesis

>  <Form> (646)
Free Base

>  <CAS> (646)
41575-94-4

>  <URL> (646)
http://www.selleckchem.com/products/Carboplatin.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
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    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
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    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
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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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 18 19  1  0  0  0  0
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 19 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (647)
2385

>  <Formula> (647)
C25H52NO4P

>  <MolWeight> (647)
461.658441

>  <Cat> (647)
S1037

>  <Name> (647)
Perifosine (KRX-0401)

>  <Synonyms> (647)
NSC639966

>  <Target> (647)
Akt

>  <Form> (647)
Free Base

>  <CAS> (647)
157716-52-4

>  <URL> (647)
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
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    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
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    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 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
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (648)
2386

>  <Formula> (648)
C20H16N2O4

>  <MolWeight> (648)
348.35204

>  <Cat> (648)
S1288

>  <Name> (648)
Camptothecin

>  <Synonyms> (648)
N/A

>  <Target> (648)
Topoisomerase

>  <Form> (648)
Free Base

>  <CAS> (648)
2114454

>  <URL> (648)
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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
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 14 15  2  0  0  0  0
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 16  1  2  0  0  0  0
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  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> (649)
2392

>  <Formula> (649)
C14H6O8

>  <MolWeight> (649)
302.19264

>  <Cat> (649)
S1327

>  <Name> (649)
Ellagic acid

>  <Synonyms> (649)
N/A

>  <Target> (649)
Topoisomerases

>  <Form> (649)
Free Base

>  <CAS> (649)
476-66-4

>  <URL> (649)
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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 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
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 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> (650)
2397

>  <Formula> (650)
C18H11N3O2S

>  <MolWeight> (650)
333.36384

>  <Cat> (650)
S1360

>  <Name> (650)
GSK1059615

>  <Synonyms> (650)
N/A

>  <Target> (650)
PI3K, mTOR

>  <Form> (650)
Free Base

>  <CAS> (650)
958852-01-2

>  <URL> (650)
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
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (651)
2399

>  <Formula> (651)
C10H17ClN2O4S3

>  <MolWeight> (651)
360.90098

>  <Cat> (651)
S1375

>  <Name> (651)
Dorzolamide HCL

>  <Synonyms> (651)
Trusopt, Cosopt

>  <Target> (651)
Carbonic Anhydrase

>  <Form> (651)
Hydrochloride

>  <CAS> (651)
130693-82-2

>  <URL> (651)
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
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (652)
2400

>  <Formula> (652)
C9H13N3O6

>  <MolWeight> (652)
259.21602

>  <Cat> (652)
S1384

>  <Name> (652)
Mizoribine (Bredinin)

>  <Synonyms> (652)
HE 69

>  <Target> (652)
DNA/RNA Synthesis

>  <Form> (652)
Free Base

>  <CAS> (652)
50924-49-7

>  <URL> (652)
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
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 25 12  1  0  0  0  0
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M  END
>  <Mol_ID> (653)
2404

>  <Formula> (653)
C17H19FN4O4

>  <MolWeight> (653)
362.3555632

>  <Cat> (653)
S1464

>  <Name> (653)
Marbofloxacin

>  <Synonyms> (653)
Marbocyl, Zeniquin

>  <Target> (653)
Topoisomerase

>  <Form> (653)
Free Base

>  <CAS> (653)
115550-35-1

>  <URL> (653)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (654)
2405

>  <Formula> (654)
C26H37FN6O6S2

>  <MolWeight> (654)
612.7369832

>  <Cat> (654)
S1494

>  <Name> (654)
LY2228820

>  <Synonyms> (654)
N/A

>  <Target> (654)
p38 MAPK

>  <Form> (654)
Dimesylate

>  <CAS> (654)
862507-23-1

>  <URL> (654)
http://www.selleckchem.com/products/LY2228820.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/08142017482D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (655)
2408

>  <Formula> (655)
C16H18FN3O3

>  <MolWeight> (655)
319.3308232

>  <Cat> (655)
S1509

>  <Name> (655)
Norfloxacin (Norxacin)

>  <Synonyms> (655)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (655)
Others

>  <Form> (655)
Free Base

>  <CAS> (655)
70458-96-7

>  <URL> (655)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/08142017482D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (656)
2409

>  <Formula> (656)
C8H14N3O6P

>  <MolWeight> (656)
279.187021

>  <Cat> (656)
S1516

>  <Name> (656)
Cidofovir (Vistide)

>  <Synonyms> (656)
Vistide

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <CAS> (656)
113852-37-2

>  <URL> (656)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
CCT129202.cdx
csChFnd80/08142017482D

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 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (657)
2411

>  <Formula> (657)
C23H25ClN8OS

>  <MolWeight> (657)
497.0156

>  <Cat> (657)
S1519

>  <Name> (657)
CCT129202

>  <Synonyms> (657)
N/A

>  <Target> (657)
Aurora Kinase

>  <Form> (657)
Free Base

>  <CAS> (657)
942947-93-5

>  <URL> (657)
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> (658)
2419

>  <Formula> (658)
C9H13N3O5

>  <MolWeight> (658)
243.21662

>  <Cat> (658)
S1648

>  <Name> (658)
Cytarabine

>  <Synonyms> (658)
N/A 

>  <Target> (658)
Others

>  <Form> (658)
Free Base

>  <CAS> (658)
147-94-4

>  <URL> (658)
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> (659)
2426

>  <Formula> (659)
C4H7NaO2

>  <MolWeight> (659)
110.08695

>  <Cat> (659)
S1999

>  <Name> (659)
Sodium butyrate

>  <Synonyms> (659)
Butyric acid sodium salt

>  <Target> (659)
HDAC

>  <Form> (659)
Sodium Salt

>  <CAS> (659)
156-54-7

>  <URL> (659)
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> (660)
2430

>  <Formula> (660)
C6H13NO3S

>  <MolWeight> (660)
179.23732

>  <Cat> (660)
S2129

>  <Name> (660)
Fudosteine

>  <Synonyms> (660)
N/A

>  <Target> (660)
Others

>  <Form> (660)
Free Base

>  <CAS> (660)
13189-98-5

>  <URL> (660)
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> (661)
2435

>  <Formula> (661)
C15H18N2O

>  <MolWeight> (661)
242.31622

>  <Cat> (661)
S2251

>  <Name> (661)
(-)-Huperzine A (HupA)

>  <Synonyms> (661)
N/A

>  <Target> (661)
AChR & GluR

>  <Form> (661)
Free Base

>  <CAS> (661)
102518-79-6

>  <URL> (661)
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
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (662)
2437

>  <Formula> (662)
C24H30ClNO3

>  <MolWeight> (662)
415.9529

>  <Cat> (662)
S2462

>  <Name> (662)
Donepezil HCl (Aricept)

>  <Synonyms> (662)
N/A 

>  <Target> (662)
AChR

>  <Form> (662)
Hydrochloride

>  <CAS> (662)
120011-70-3

>  <URL> (662)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
untitled.cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
    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 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 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   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
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    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
  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 15 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
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (663)
2446

>  <Formula> (663)
C19H12F4N4O2

>  <MolWeight> (663)
404.3177928

>  <Cat> (663)
S6005

>  <Name> (663)
VX-702

>  <Synonyms> (663)
N/A

>  <Target> (663)
p38 MAPK 

>  <Form> (663)
Free Base

>  <CAS> (663)
745833-23-2

>  <URL> (663)
http://www.selleckchem.com/products/VX-702.html

$$$$
PK-1587.cdx
csChFnd80/08142017482D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (664)
N/A 

>  <Target> (664)
mTOR, PI3K

>  <Form> (664)
Free Base

>  <CAS> (664)
1197160-78-3

>  <URL> (664)
http://www.selleckchem.com/products/pki587.html

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3.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (665)
2452

>  <Formula> (665)
C26H24F4N6O

>  <MolWeight> (665)
512.5019728

>  <Cat> (665)
S2157

>  <Name> (665)
Taladegib (LY2940680)

>  <Synonyms> (665)
N/A

>  <Target> (665)
Hedgehog, Smoothened

>  <Form> (665)
Free Base

>  <CAS> (665)
1258861-20-9

>  <URL> (665)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/08142017482D

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C25H19NO3S

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413.48826

>  <Cat> (666)
S2638

>  <Name> (666)
NU7441(KU-57788)

>  <Synonyms> (666)
N/A 

>  <Target> (666)
DNA-PK, PI3K

>  <Form> (666)
Free Base

>  <CAS> (666)
503468-95-9 

>  <URL> (666)
http://www.selleckchem.com/products/nu7441.html

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

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  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> (667)
2457

>  <Formula> (667)
C10H12N10O4S

>  <MolWeight> (667)
368.33188

>  <Cat> (667)
S1982

>  <Name> (667)
Adenine sulfate

>  <Synonyms> (667)
N/A

>  <Target> (667)
DNA/RNA Synthesis

>  <Form> (667)
Sulfate

>  <CAS> (667)
321-30-2

>  <URL> (667)
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> (668)
2458

>  <Formula> (668)
C10H14N5Na2O13P3

>  <MolWeight> (668)
551.144683

>  <Cat> (668)
S1985

>  <Name> (668)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (668)
N/A 

>  <Target> (668)
Others

>  <Form> (668)
Disodium Salt

>  <CAS> (668)
987-65-5

>  <URL> (668)
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> (669)
2460

>  <Formula> (669)
C12H20ClN3O

>  <MolWeight> (669)
257.7597

>  <Cat> (669)
S1995

>  <Name> (669)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (669)
N/A 

>  <Target> (669)
DNA/RNA

>  <Form> (669)
Hydrochloride

>  <CAS> (669)
366-70-1

>  <URL> (669)
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
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (670)
2466

>  <Formula> (670)
C16H12FN3O3

>  <MolWeight> (670)
313.2831832

>  <Cat> (670)
S1837

>  <Name> (670)
Flubendazole (Flutelmium)

>  <Synonyms> (670)
N/A 

>  <Target> (670)
Others

>  <Form> (670)
Free Base

>  <CAS> (670)
31430-15-6

>  <URL> (670)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
CCT137690.cdx
csChFnd80/08142017482D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 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
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  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 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
 26 29  1  0  0  0  0
 15 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 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (671)
2473

>  <Formula> (671)
C26H31BrN8O

>  <MolWeight> (671)
551.48134

>  <Cat> (671)
S2744

>  <Name> (671)
CCT137690

>  <Synonyms> (671)
N/A

>  <Target> (671)
Aurora Kinase

>  <Form> (671)
Free Base

>  <CAS> (671)
1095382-05-0

>  <URL> (671)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/08142017482D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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N/A

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DUB

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Free Base

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1247819-59-5

>  <URL> (672)
http://www.selleckchem.com/products/p22077.html

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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

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2645-32-1

>  <URL> (673)
http://www.selleckchem.com/products/pr-619.html

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Wnt-C59 (C59).cdx
csChFnd80/08142017482D

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Wnt-C59 (C59)

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N/A

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Wnt/beta-catenin

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Free Base

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1243243-89-1

>  <URL> (674)
http://www.selleckchem.com/products/wnt-c59-c59.html

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

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2483

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C6H10NaO6

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S4245

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Sodium ascorbate

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N/A

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Vitamin

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Sodium Salt

>  <CAS> (675)
134-03-2

>  <URL> (675)
http://www.selleckchem.com/products/sodium-ascorbate.html

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DBeQ.cdx
csChFnd80/08142017482D

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N/A

>  <Target> (676)
p97

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Free Base

>  <CAS> (676)
177355-84-9

>  <URL> (676)
http://www.selleckchem.com/products/dbeq.html

$$$$
E-64.cdx
csChFnd80/08142017482D

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Cysteine Protease

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418805-02-4

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1450655-76-1

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http://www.selleckchem.com/products/cpi-169.html

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C24H16F3N5

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S7731

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AZD3839

>  <Synonyms> (681)
N/A

>  <Target> (681)
BACE

>  <Form> (681)
Free Base

>  <CAS> (681)
1227163-84-9

>  <URL> (681)
http://www.selleckchem.com/products/azd3839.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (682)
2500

>  <Formula> (682)
C22H28FNa2O8P

>  <MolWeight> (682)
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>  <Cat> (682)
S4028

>  <Name> (682)
Dexamethasone Sodium Phosphate

>  <Synonyms> (682)
N/A

>  <Target> (682)
IL Receptor

>  <Form> (682)
Disodium salt

>  <CAS> (682)
55203-24-2

>  <URL> (682)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

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

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>  <Mol_ID> (683)
2505

>  <Formula> (683)
C21H14N2Na2O9S2

>  <MolWeight> (683)
548.4534

>  <Cat> (683)
S7884

>  <Name> (683)
AMI-1

>  <Synonyms> (683)
N/A

>  <Target> (683)
Histone Methyltransferase

>  <Form> (683)
disodium salt

>  <CAS> (683)
20324-87-2

>  <URL> (683)
http://www.selleckchem.com/products/ami-1.html

$$$$
AZD8186.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (684)
2510

>  <Formula> (684)
C24H25F2N3O4

>  <MolWeight> (684)
457.4698064

>  <Cat> (684)
S7694

>  <Name> (684)
AZD8186

>  <Synonyms> (684)
N/A

>  <Target> (684)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (684)
Free Base

>  <CAS> (684)
1627494-13-6

>  <URL> (684)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/08142017482D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (685)
2511

>  <Formula> (685)
C18H23N5NaO8P

>  <MolWeight> (685)
491.367451

>  <Cat> (685)
S7858

>  <Name> (685)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (685)
dbcAMP

>  <Target> (685)
PKA

>  <Form> (685)
sodium salt

>  <CAS> (685)
16980-89-5

>  <URL> (685)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/08142017482D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (686)
2515

>  <Formula> (686)
C10H10BrN5NaO6P

>  <MolWeight> (686)
430.083831

>  <Cat> (686)
S7857

>  <Name> (686)
8-Bromo-cAMP

>  <Synonyms> (686)
N/A

>  <Target> (686)
PKA

>  <Form> (686)
sodium salt

>  <CAS> (686)
76939-46-3

>  <URL> (686)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/08142017482D

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M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (687)
2518

>  <Formula> (687)
C28H29Cl2N3OS

>  <MolWeight> (687)
526.52036

>  <Cat> (687)
S7779

>  <Name> (687)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (687)
N/A

>  <Target> (687)
Hedgehog/Smoothened

>  <Form> (687)
Hydrochloride

>  <CAS> (687)
912545-86-9

>  <URL> (687)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TH287.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (688)
2520

>  <Formula> (688)
C11H10Cl2N4

>  <MolWeight> (688)
269.1299

>  <Cat> (688)
S7631

>  <Name> (688)
TH287

>  <Synonyms> (688)
N/A

>  <Target> (688)
MTH1

>  <Form> (688)
Free Base

>  <CAS> (688)
1609960-30-6

>  <URL> (688)
http://www.selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/08142017482D

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N/A

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Histone Methyltransferase

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Free Base

>  <CAS> (689)
1346572-63-1

>  <URL> (689)
http://www.selleckchem.com/products/gsk503.html

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FLLL32

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>  <Target> (690)
JAK

>  <Form> (690)
Free Base

>  <CAS> (690)
1226895-15-3

>  <URL> (690)
http://www.selleckchem.com/products/flll32.html

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csChFnd80/08142017482D

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N/A

>  <Target> (691)
DNA/RNA Synthesis

>  <Form> (691)
Free Base

>  <CAS> (691)
59-14-3

>  <URL> (691)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
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PI3K

>  <Form> (692)
Free Base

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1282512-48-4

>  <URL> (692)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
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Histone Methyltransferase

>  <Form> (693)
Free Base

>  <CAS> (693)
1802175-06-9

>  <URL> (693)
http://www.selleckchem.com/products/cpi-360.html

$$$$
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csChFnd80/08142017482D

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>  <Target> (694)
Others

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Free Base

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832115-62-5

>  <URL> (694)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

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>  <Target> (695)
ROS

>  <Form> (695)
Free Base

>  <CAS> (695)
32619-42-4

>  <URL> (695)
http://www.selleckchem.com/products/oleuropein.html

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>  <Target> (696)
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1290543-63-3

>  <URL> (696)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

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>  <Target> (697)
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>  <Form> (697)
Free Base

>  <CAS> (697)
1619994-68-1

>  <URL> (697)
http://www.selleckchem.com/products/gsk2801.html

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M  END
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>  <Formula> (706)
C21H16FN7

>  <MolWeight> (706)
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>  <Synonyms> (706)
N/A

>  <Target> (706)
PI3K

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Free Base

>  <CAS> (706)
1608125-21-8

>  <URL> (706)
http://www.selleckchem.com/products/amg319.html

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>  <Mol_ID> (707)
2557

>  <Formula> (707)
C21H23N5O4S

>  <MolWeight> (707)
441.50342

>  <Cat> (707)
S7851

>  <Name> (707)
AZD3264

>  <Synonyms> (707)
N/A

>  <Target> (707)
I¦ÊB/IKK

>  <Form> (707)
Free Base

>  <CAS> (707)
1609281-86-8

>  <URL> (707)
http://www.selleckchem.com/products/azd3264.html

$$$$
BAY 1895344.cdx
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M  END
>  <Mol_ID> (708)
2560

>  <Formula> (708)
C20H22ClN7O

>  <MolWeight> (708)
411.88798

>  <Cat> (708)
S8666

>  <Name> (708)
BAY 1895344

>  <Synonyms> (708)
N/A

>  <Target> (708)
ATR

>  <Form> (708)
hydrochloride

>  <CAS> (708)
1876467-74-1(free base)

>  <URL> (708)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (709)
2561

>  <Formula> (709)
C21H25ClN2O2

>  <MolWeight> (709)
372.8884

>  <Cat> (709)
S8483

>  <Name> (709)
CBL0137(CBL-0137)

>  <Synonyms> (709)
CBLC137, Curaxin 137

>  <Target> (709)
FACT,p53,NF-¦ÊB 

>  <Form> (709)
hydrochloride

>  <CAS> (709)
1197397-89-9

>  <URL> (709)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/08142017482D

  1  0  0  0  0  0  0  0  0  0999 V2000
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A    1
No structure
M  END
>  <Mol_ID> (710)
2562

>  <Formula> (710)
R

>  <Cat> (710)
S5104

>  <Name> (710)
Tea polyphenol

>  <Synonyms> (710)
N/A

>  <Target> (710)
Others

>  <CAS> (710)
84650-60-2

>  <URL> (710)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (711)
2564

>  <Formula> (711)
C20H40O

>  <MolWeight> (711)
296.531

>  <Cat> (711)
S5121

>  <Name> (711)
Phytol

>  <Synonyms> (711)
trans-Phytol

>  <Target> (711)
PPAR¦Á

>  <Form> (711)
free base

>  <CAS> (711)
150-86-7

>  <URL> (711)
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> (712)
2567

>  <Formula> (712)
C8H16O2

>  <MolWeight> (712)
144.21144

>  <Cat> (712)
S3944

>  <Name> (712)
Valproic acid

>  <Synonyms> (712)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (712)
HDAC1

>  <Form> (712)
free base

>  <CAS> (712)
99-66-1

>  <URL> (712)
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> (713)
2570

>  <Formula> (713)
C10H16

>  <MolWeight> (713)
136.23404

>  <Cat> (713)
S5140

>  <Name> (713)
Cinene

>  <Synonyms> (713)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (713)
Others

>  <Form> (713)
free base

>  <CAS> (713)
138-86-3

>  <URL> (713)
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> (714)
2571

>  <Formula> (714)
C40H56O2

>  <MolWeight> (714)
568.87144

>  <Cat> (714)
S5103

>  <Name> (714)
lutein

>  <Synonyms> (714)
Xanthophyll, Xantofyl

>  <Target> (714)
Others

>  <Form> (714)
free base

>  <CAS> (714)
127-40-2

>  <URL> (714)
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> (715)
2572

>  <Formula> (715)
C11H16O2

>  <MolWeight> (715)
180.24354

>  <Cat> (715)
S5119

>  <Name> (715)
Olivetol

>  <Synonyms> (715)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (715)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (715)
free base

>  <CAS> (715)
500-66-3

>  <URL> (715)
http://www.selleckchem.com/products/olivetol.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
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 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 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
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 72 73  1  0  0  0  0
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 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
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 53 80  1  0  0  0  0
 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (716)
2580

>  <Formula> (716)
C54H83NaO23

>  <MolWeight> (716)
1123.21279

>  <Cat> (716)
S3770

>  <Name> (716)
Sodium Aescinate

>  <Synonyms> (716)
Escin sodium salt

>  <Target> (716)
Others

>  <Form> (716)
sodium salt

>  <CAS> (716)
20977-05-3

>  <URL> (716)
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> (717)
2582

>  <Formula> (717)
C10H14O

>  <MolWeight> (717)
150.21756

>  <Cat> (717)
S3788

>  <Name> (717)
Carvacrol

>  <Synonyms> (717)
cymophenol

>  <Target> (717)
Others

>  <Form> (717)
free base

>  <CAS> (717)
499-75-2

>  <URL> (717)
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
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  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (718)
2587

>  <Formula> (718)
C6H10OS2

>  <MolWeight> (718)
162.273

>  <Cat> (718)
S3860

>  <Name> (718)
Allicin

>  <Synonyms> (718)
diallyl thiosulfinate

>  <Target> (718)
Others

>  <Form> (718)
free base

>  <CAS> (718)
539-86-6

>  <URL> (718)
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
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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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    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5 10  1  0  0  0  0
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  6 12  2  0  0  0  0
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  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 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> (719)
2590

>  <Formula> (719)
C30H26O13

>  <MolWeight> (719)
594.51964

>  <Cat> (719)
S5105

>  <Name> (719)
Proanthocyanidins

>  <Synonyms> (719)
condensed tannins

>  <Target> (719)
others

>  <Form> (719)
free base

>  <CAS> (719)
20347-71-1

>  <URL> (719)
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
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
  6 14  2  0  0  0  0
  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
 12 20  1  0  0  0  0
 12 21  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 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (720)
2593

>  <Formula> (720)
C21H26N2O3

>  <MolWeight> (720)
354.44274

>  <Cat> (720)
S3891

>  <Name> (720)
Vincamine

>  <Synonyms> (720)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (720)
Others

>  <Form> (720)
free base

>  <CAS> (720)
1617-90-9

>  <URL> (720)
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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    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (721)
2596

>  <Formula> (721)
C18H24O

>  <MolWeight> (721)
256.38256

>  <Cat> (721)
S3813

>  <Name> (721)
Bakuchiol

>  <Synonyms> (721)
(S)-(+)-Bakuchiol

>  <Target> (721)
Immunology & Inflammation related

>  <Form> (721)
free base

>  <CAS> (721)
10309-37-2

>  <URL> (721)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (722)
2597

>  <Formula> (722)
C27H30N4O3

>  <MolWeight> (722)
458.5521

>  <Cat> (722)
S8495

>  <Name> (722)
WT161

>  <Synonyms> (722)
N/A

>  <Target> (722)
HDAC1,2,6

>  <Form> (722)
free base

>  <CAS> (722)
1206731-57-8

>  <URL> (722)
http://www.selleckchem.com/products/wt161.html

$$$$
Bromosporine.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (723)
2603

>  <Formula> (723)
C17H20N6O4S

>  <MolWeight> (723)
404.4435

>  <Cat> (723)
S7233

>  <Name> (723)
Bromosporine

>  <Synonyms> (723)
N/A

>  <Target> (723)
Epigenetic Reader Domain

>  <Form> (723)
Free Base

>  <URL> (723)
http://www.selleckchem.com/products/bromosporine.html

$$$$
NSC 405020.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (724)
2606

>  <Formula> (724)
C12H15Cl2NO

>  <MolWeight> (724)
260.1596

>  <Cat> (724)
S8072

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NSC 405020

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STK029746

>  <Target> (724)
MMP

>  <Form> (724)
Free Base

>  <CAS> (724)
2044451

>  <URL> (724)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
NSC319726.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (725)
2609

>  <Formula> (725)
C11H14N4S

>  <MolWeight> (725)
234.32066

>  <Cat> (725)
S7149

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NSC319726

>  <Synonyms> (725)
N/A

>  <Target> (725)
p53

>  <Form> (725)
Free Base

>  <CAS> (725)
71555-25-4

>  <URL> (725)
http://www.selleckchem.com/products/nsc319726.html

$$$$
EPZ005687.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (726)
2611

>  <Formula> (726)
C32H37N5O3

>  <MolWeight> (726)
539.66788

>  <Cat> (726)
S7004

>  <Name> (726)
EPZ005687

>  <Synonyms> (726)
N/A

>  <Target> (726)
Histone Methyltransferase

>  <Form> (726)
Free Base

>  <CAS> (726)
1396772-26-1

>  <URL> (726)
http://www.selleckchem.com/products/epz005687.html

$$$$
purmorphamine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (727)
2617

>  <Formula> (727)
C31H32N6O2

>  <MolWeight> (727)
520.62478

>  <Cat> (727)
S3042

>  <Name> (727)
Purmorphamine

>  <Synonyms> (727)
N/A

>  <Target> (727)
Hedgehog/Smoothened

>  <Form> (727)
Free Base

>  <CAS> (727)
483367-10-8

>  <URL> (727)
http://www.selleckchem.com/products/purmorphamine.html

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

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M  END
>  <Mol_ID> (728)
2619

>  <Formula> (728)
C16H24O4

>  <MolWeight> (728)
280.35936

>  <Cat> (728)
S7046

>  <Name> (728)
Brefeldin A 

>  <Synonyms> (728)
BFA

>  <Target> (728)
ATPase

>  <Form> (728)
Free Base

>  <CAS> (728)
20350-15-6

>  <URL> (728)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (729)
2621

>  <Formula> (729)
C25H34N8O

>  <MolWeight> (729)
462.59046

>  <Cat> (729)
S7087

>  <Name> (729)
GSK2334470

>  <Synonyms> (729)
N/A

>  <Target> (729)
PDK-1

>  <Form> (729)
Free Base

>  <CAS> (729)
1227911-45-6

>  <URL> (729)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (730)
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>  <Formula> (730)
C24H26N4O

>  <MolWeight> (730)
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S7127

>  <Name> (730)
TIC10 analogue

>  <Synonyms> (730)
TRAIL-inducing Compound 10

>  <Target> (730)
Akt

>  <Form> (730)
Free Base

>  <CAS> (730)
41276-02-2

>  <URL> (730)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (731)
2624

>  <Formula> (731)
C22H22ClN5O2

>  <MolWeight> (731)
423.89538

>  <Cat> (731)
S7189

>  <Name> (731)
I-BET-762

>  <Synonyms> (731)
GSK525762, GSK525762A

>  <Target> (731)
Epigenetic Reader Domain

>  <Form> (731)
Free Base

>  <CAS> (731)
1260907-17-2

>  <URL> (731)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (732)
2625

>  <Formula> (732)
C16H10BrN3O2

>  <MolWeight> (732)
356.1735

>  <Cat> (732)
S7198

>  <Name> (732)
BIO

>  <Synonyms> (732)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (732)
GSK-3

>  <Form> (732)
Free Base

>  <CAS> (732)
667463-62-9

>  <URL> (732)
http://www.selleckchem.com/products/bio.html

$$$$
OAC1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (733)
2628

>  <Formula> (733)
C14H11N3O

>  <MolWeight> (733)
237.25664

>  <Cat> (733)
S7217

>  <Name> (733)
OAC1

>  <Synonyms> (733)
Oct4-activating Compound 1

>  <Target> (733)
Others

>  <Form> (733)
Free Base

>  <CAS> (733)
300586-90-7

>  <URL> (733)
http://www.selleckchem.com/products/oac1.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (734)
2629

>  <Formula> (734)
C17H13N5

>  <MolWeight> (734)
287.31862

>  <Cat> (734)
S7223

>  <Name> (734)
RepSox

>  <Synonyms> (734)
E-616452, SJN 2511

>  <Target> (734)
TGF-beta/Smad

>  <Form> (734)
Free Base

>  <CAS> (734)
446859-33-2

>  <URL> (734)
http://www.selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (735)
2630

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C21H19FN4O

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RGFP966

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N/A

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HDAC

>  <Form> (735)
Free Base

>  <CAS> (735)
1396841-57-8

>  <URL> (735)
http://www.selleckchem.com/products/rgfp966.html

$$$$
AZD2858.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (736)
2632

>  <Formula> (736)
C21H23N7O3S

>  <MolWeight> (736)
453.51742

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S7253

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AZD2858

>  <Synonyms> (736)
N/A

>  <Target> (736)
GSK-3

>  <Form> (736)
Free Base

>  <CAS> (736)
486424-20-8

>  <URL> (736)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (737)
2633

>  <Formula> (737)
C15H14O3

>  <MolWeight> (737)
242.26986

>  <Cat> (737)
S7261

>  <Name> (737)
Beta-Lapachone

>  <Synonyms> (737)
¦Â-Lapachone, ARQ-501

>  <Target> (737)
Topoisomerase

>  <Form> (737)
Free Base

>  <CAS> (737)
4707-32-8

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

$$$$
ZM39923 HCl.cdx
csChFnd80/08142017482D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (738)
2634

>  <Formula> (738)
C23H26ClNO

>  <MolWeight> (738)
367.91164

>  <Cat> (738)
S8004

>  <Name> (738)
ZM 39923 HCl

>  <Synonyms> (738)
N/A

>  <Target> (738)
JAK

>  <Form> (738)
HCl

>  <CAS> (738)
1021868-92-7

>  <URL> (738)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/08142017482D

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2635

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C18H14N2O4

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322.31476

>  <Cat> (739)
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>  <Name> (739)
Dynasore

>  <Synonyms> (739)
N/A

>  <Target> (739)
Dynamin

>  <Form> (739)
Free Base

>  <CAS> (739)
304448-55-3

>  <URL> (739)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/08142017482D

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2636

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C12H11N3O

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PluriSIn #1 (NSC 14613)

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N/A

>  <Target> (740)
Dehydrogenase

>  <Form> (740)
Free Base

>  <CAS> (740)
91396-88-2

>  <URL> (740)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (741)
2637

>  <Formula> (741)
C28H40BrN7O4

>  <MolWeight> (741)
618.5657

>  <Cat> (741)
S7079

>  <Name> (741)
SGC 0946

>  <Synonyms> (741)
N/A

>  <Target> (741)
Histone Methyltransferase

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (742)
2638

>  <Formula> (742)
C30H31ClN4O4

>  <MolWeight> (742)
547.04454

>  <Cat> (742)
S7242

>  <Name> (742)
Erastin

>  <Synonyms> (742)
N/A

>  <Target> (742)
Ferroptosis

>  <Form> (742)
Free Base

>  <CAS> (742)
571203-78-6

>  <URL> (742)
http://www.selleckchem.com/products/erastin.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/08142017482D

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Ro 31-8220 Mesylate

>  <Synonyms> (743)
Bisindolylmaleimide IX Mesylate

>  <Target> (743)
PKC

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Mesylate

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138489-18-6

>  <URL> (743)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

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CZC24832

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N/A

>  <Target> (744)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (744)
Free Base

>  <CAS> (744)
1159824-67-5

>  <URL> (744)
http://www.selleckchem.com/products/czc24832.html

$$$$
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csChFnd80/08142017482D

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2644

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C27H23N7O

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SGI-1027

>  <Synonyms> (745)
DNA Methyltransferase Inhibitor II

>  <Target> (745)
DNA Methyltransferase

>  <Form> (745)
Free Base

>  <CAS> (745)
1020149-73-8

>  <URL> (745)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
XL388.cdx
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XL388

>  <Synonyms> (746)
N/A

>  <Target> (746)
mTOR

>  <Form> (746)
Free Base

>  <CAS> (746)
1251156-08-7

>  <URL> (746)
http://www.selleckchem.com/products/xl388.html

$$$$
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csChFnd80/08142017482D

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>  <Cat> (747)
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>  <Name> (747)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (747)
BML-275,Compound C

>  <Target> (747)
AMPK

>  <Form> (747)
Dihydrochloride

>  <CAS> (747)
1219168-18-9

>  <URL> (747)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

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C24H21F2NO4

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Skepinone-L

>  <Synonyms> (748)
N/A

>  <Target> (748)
p38 MAPK

>  <Form> (748)
Free Base

>  <CAS> (748)
1221485-83-1

>  <URL> (748)
http://www.selleckchem.com/products/skepinone-l.html

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bms-345541

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N/A

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I¦ÊB/IKK

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Free Base

>  <CAS> (749)
445430-58-0

>  <URL> (749)
http://www.selleckchem.com/products/bms-345541.html

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Hedgehog/Smoothened

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1059734-66-5

>  <URL> (750)
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>  <Formula> (751)
C34H44N4O4

>  <MolWeight> (751)
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S7128

>  <Name> (751)
Tazemetostat (EPZ-6438)

>  <Synonyms> (751)
E7438

>  <Target> (751)
Histone Methyltransferase

>  <Form> (751)
Free Base

>  <CAS> (751)
1403254-99-8

>  <URL> (751)
http://www.selleckchem.com/products/epz-6438.html

$$$$
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M  END
>  <Mol_ID> (752)
2712

>  <Formula> (752)
C20H22N2O5

>  <MolWeight> (752)
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>  <Cat> (752)
S7295

>  <Name> (752)
RVX-208(RVX-000222)

>  <Synonyms> (752)
RVX-000222

>  <Target> (752)
Epigenetic Reader Domain

>  <Form> (752)
Free Base

>  <CAS> (752)
1044870-39-4

>  <URL> (752)
http://www.selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (753)
2713

>  <Formula> (753)
C25H28N6O2

>  <MolWeight> (753)
444.52882

>  <Cat> (753)
S7036

>  <Name> (753)
XL019

>  <Synonyms> (753)
N/A

>  <Target> (753)
JAK

>  <Form> (753)
Free Base

>  <CAS> (753)
945755-56-6

>  <URL> (753)
http://www.selleckchem.com/products/xl019.html

$$$$
UNC1999.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (754)
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>  <Formula> (754)
C33H43N7O2

>  <MolWeight> (754)
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>  <Cat> (754)
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>  <Name> (754)
UNC1999

>  <Synonyms> (754)
N/A

>  <Target> (754)
Histone Methyltransferase

>  <Form> (754)
Free Base

>  <CAS> (754)
1431612-23-5

>  <URL> (754)
http://www.selleckchem.com/products/unc1999.html

$$$$
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JIB04 (NSC693627)

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>  <Target> (755)
Histone demethylases

>  <Form> (755)
Free Base

>  <CAS> (755)
199596-05-9

>  <URL> (755)
http://www.selleckchem.com/products/jib-04.html

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

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2724

>  <Formula> (756)
C15H10Cl2N2O2S

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Mdivi-1

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N/A

>  <Target> (756)
Dynamin

>  <Form> (756)
Free Base

>  <CAS> (756)
338967-87-6

>  <URL> (756)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (757)
2726

>  <Formula> (757)
C35H49F2N7O4

>  <MolWeight> (757)
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>  <Cat> (757)
S7265

>  <Name> (757)
MM-102

>  <Synonyms> (757)
HMTase Inhibitor IX

>  <Target> (757)
Histone Methyltransferase

>  <Form> (757)
Free Base

>  <CAS> (757)
1417329-24-8

>  <URL> (757)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/08142017482D

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>  <Formula> (758)
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>  <Cat> (758)
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>  <Name> (758)
Pacritinib (SB1518)

>  <Synonyms> (758)
N/A

>  <Target> (758)
JAK

>  <Form> (758)
Free Base

>  <CAS> (758)
937272-79-2

>  <URL> (758)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/08142017482D

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Caffeic acid phenethyl ester(CAPE)

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NF-¦ÊB

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Free Base

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104594-70-9

>  <URL> (764)
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LGK-974

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N/A

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Wnt/beta-catenin

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Free Base

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1243244-14-5

>  <URL> (765)
http://www.selleckchem.com/products/lgk-974.html

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AZ20.cdx
csChFnd80/08142017482D

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AZ20

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N/A

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ATM/ATR

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Free Base

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1233339-22-4

>  <URL> (766)
http://www.selleckchem.com/products/az20.html

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Porcn Inhibitor III

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Wnt/beta-catenin

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Free Base

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1427782-89-5

>  <URL> (767)
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431.9141632

>  <Cat> (772)
S7065

>  <Name> (772)
MK8745

>  <Synonyms> (772)
N/A

>  <Target> (772)
Aurora Kinase

>  <Form> (772)
Free Base

>  <CAS> (772)
885325-71-3

>  <URL> (772)
http://www.selleckchem.com/products/mk-8745.html

$$$$
FLI-06.cdx
csChFnd80/08142017482D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  1 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 20  2  0  0  0  0
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 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
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 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (773)
2758

>  <Formula> (773)
C25H30N2O5

>  <MolWeight> (773)
438.5161

>  <Cat> (773)
S7399

>  <Name> (773)
FLI-06

>  <Synonyms> (773)
N/A

>  <Target> (773)
Gamma-secretase

>  <Form> (773)
Free Base

>  <CAS> (773)
313967-18-9

>  <URL> (773)
http://www.selleckchem.com/products/fli-06.html

$$$$
Atglistatin.cdx
csChFnd80/08142017482D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (774)
2760

>  <Formula> (774)
C17H21N3O

>  <MolWeight> (774)
283.36814

>  <Cat> (774)
S7364

>  <Name> (774)
Atglistatin

>  <Synonyms> (774)
N/A

>  <Target> (774)
Lipase

>  <Form> (774)
Free Base

>  <CAS> (774)
1469924-27-3

>  <URL> (774)
http://www.selleckchem.com/products/atglistatin.html

$$$$
LM-3229 ME 0328.cdx
csChFnd80/08142017482D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (775)
2762

>  <Formula> (775)
C19H19N3O2

>  <MolWeight> (775)
321.37306

>  <Cat> (775)
S7438

>  <Name> (775)
ME0328

>  <Synonyms> (775)
N/A

>  <Target> (775)
PARP

>  <Form> (775)
Free Base

>  <CAS> (775)
1445251-22-8

>  <URL> (775)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/08142017482D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  1  0  0  0
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M  END
>  <Mol_ID> (776)
2763

>  <Formula> (776)
C17H30N2O5

>  <MolWeight> (776)
342.4305

>  <Cat> (776)
S7393

>  <Name> (776)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (776)
E-64d

>  <Target> (776)
Cysteine Protease

>  <Form> (776)
Free Base

>  <CAS> (776)
88321-09-9

>  <URL> (776)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
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C19H12ClNO6S

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BTB06584

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N/A

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ATPase

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Free Base

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219793-45-0

>  <URL> (777)
http://www.selleckchem.com/products/btb06584.html

$$$$
NSC697923.cdx
csChFnd80/08142017482D

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C11H9NO5S

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S7142

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NSC697923

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N/A

>  <Target> (778)
E2 conjugating

>  <Form> (778)
Free Base

>  <CAS> (778)
343351-67-7

>  <URL> (778)
http://www.selleckchem.com/products/nsc697923.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/08142017482D

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2771

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C7H9N5S

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S7470

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Triapine

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3-AP

>  <Target> (779)
DNA/RNA Synthesis

>  <Form> (779)
Free Base

>  <CAS> (779)
236392-56-6

>  <URL> (779)
http://www.selleckchem.com/products/triapine.html

$$$$
UNC669.cdx
csChFnd80/08142017482D

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2772

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C15H20BrN3O

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S7373

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UNC669

>  <Synonyms> (780)
N/A

>  <Target> (780)
Epigenetic Reader Domain

>  <Form> (780)
Free Base

>  <CAS> (780)
1314241-44-5

>  <URL> (780)
http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (781)
2773

>  <Formula> (781)
C25H23ClN6

>  <MolWeight> (781)
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>  <Cat> (781)
S7507

>  <Name> (781)
LDN193189 HCl

>  <Synonyms> (781)
N/A

>  <Target> (781)
TGF-beta/Smad

>  <Form> (781)
Hydrochloride

>  <CAS> (781)
1062368-62-0

>  <URL> (781)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
LM-3243 CRT0044876.cdx
csChFnd80/08142017482D

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C9H6N2O4

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CRT0044876

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NSC 69877

>  <Target> (782)
DNA/RNA Synthesis

>  <Form> (782)
Free Base

>  <CAS> (782)
6960-45-8

>  <URL> (782)
http://www.selleckchem.com/products/crt0044876.html

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

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M  END
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2791

>  <Formula> (788)
C24H20N4O

>  <MolWeight> (788)
380.4418

>  <Cat> (788)
S7146

>  <Name> (788)
DMH1

>  <Synonyms> (788)
N/A

>  <Target> (788)
TGF-beta/Smad

>  <Form> (788)
Free Base

>  <CAS> (788)
1206711-16-1

>  <URL> (788)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (789)
2792

>  <Formula> (789)
C25H22N6

>  <MolWeight> (789)
406.48238

>  <Cat> (789)
S7147

>  <Name> (789)
LDN-212854

>  <Synonyms> (789)
BMP Inhibitor III

>  <Target> (789)
TGF-beta/Smad

>  <Form> (789)
Free Base

>  <CAS> (789)
1432597-26-6

>  <URL> (789)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/08142017482D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (790)
2795

>  <Formula> (790)
C15H26N2O5

>  <MolWeight> (790)
314.37734

>  <Cat> (790)
S7392

>  <Name> (790)
Loxistatin Acid (E-64C)

>  <Synonyms> (790)
NSC 694279, EP 475

>  <Target> (790)
Cysteine Protease

>  <Form> (790)
Free Base

>  <CAS> (790)
76684-89-4

>  <URL> (790)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (791)
2796

>  <Formula> (791)
C6H9NO5

>  <MolWeight> (791)
175.13936

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S7483

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DMOG

>  <Synonyms> (791)
Dimethyloxalylglycine

>  <Target> (791)
Hydroxylase

>  <Form> (791)
Free Base

>  <CAS> (791)
89464-63-1

>  <URL> (791)
http://www.selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/08142017482D

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2798

>  <Formula> (792)
C18H21IN6O2S

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512.36781

>  <Cat> (792)
S8039

>  <Name> (792)
PU-H71

>  <Synonyms> (792)
NSC 750424

>  <Target> (792)
HSP 

>  <Form> (792)
Free Base

>  <CAS> (792)
873436-91-0

>  <URL> (792)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
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Histone demethylases

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1357302-64-7

>  <URL> (794)
http://www.selleckchem.com/products/og-l002.html

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C646

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Histone Acetyltransferase

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Free Base

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328968-36-1

>  <URL> (795)
http://www.selleckchem.com/products/c646.html

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>  <Cat> (801)
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>  <Name> (801)
CH5138303

>  <Synonyms> (801)
N/A

>  <Target> (801)
HSP (e.g. HSP90)

>  <Form> (801)
Free Base

>  <CAS> (801)
959763-06-5

>  <URL> (801)
http://www.selleckchem.com/products/ch5138303.html

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2815

>  <Formula> (802)
C29H23N5O3S

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521.58962

>  <Cat> (802)
S7490

>  <Name> (802)
WIKI4

>  <Synonyms> (802)
N/A

>  <Target> (802)
Wnt/beta-catenin

>  <Form> (802)
Free Base

>  <CAS> (802)
838818-26-1

>  <URL> (802)
http://www.selleckchem.com/products/wiki4.html

$$$$
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2816

>  <Formula> (803)
C22H26FN3O2

>  <MolWeight> (803)
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>  <Cat> (803)
S7215

>  <Name> (803)
Losmapimod

>  <Synonyms> (803)
GW856553X, GW856553, GSK-AHAB

>  <Target> (803)
p38 MAPK

>  <Form> (803)
Free Base

>  <CAS> (803)
585543-15-3

>  <URL> (803)
http://www.selleckchem.com/products/losmapimod.html

$$$$
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C23H24N6

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384.47686

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S7529

>  <Name> (804)
ML323

>  <Synonyms> (804)
N/A

>  <Target> (804)
DUB

>  <Form> (804)
Free Base

>  <CAS> (804)
1572414-83-5

>  <URL> (804)
http://www.selleckchem.com/products/ml323.html

$$$$
IOX1.cdx
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>  <Mol_ID> (805)
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>  <Formula> (805)
C10H7NO3

>  <MolWeight> (805)
189.16748

>  <Cat> (805)
S7234

>  <Name> (805)
IOX1

>  <Synonyms> (805)
N/A

>  <Target> (805)
Histone demethylases

>  <Form> (805)
Free Base

>  <CAS> (805)
5852-78-8

>  <URL> (805)
http://www.selleckchem.com/products/iox1.html

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S7104

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AZD1208

>  <Synonyms> (809)
N/A

>  <Target> (809)
Pim

>  <Form> (809)
Free Base

>  <CAS> (809)
1204144-28-4

>  <URL> (809)
http://www.selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (810)
2830

>  <Formula> (810)
C26H25Cl2N3O3

>  <MolWeight> (810)
498.401

>  <Cat> (810)
S7041

>  <Name> (810)
CX-6258 HCl

>  <Synonyms> (810)
N/A

>  <Target> (810)
Pim

>  <Form> (810)
Hydrochloride

>  <CAS> (810)
1353859-00-3

>  <URL> (810)
http://www.selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (811)
2835

>  <Formula> (811)
C26H30N6O3

>  <MolWeight> (811)
474.5548

>  <Cat> (811)
S7525

>  <Name> (811)
XMD8-92

>  <Synonyms> (811)
N/A

>  <Target> (811)
ERK

>  <Form> (811)
Free Base

>  <CAS> (811)
1234480-50-2

>  <URL> (811)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (812)
2837

>  <Formula> (812)
C22H18N4O2S3

>  <MolWeight> (812)
466.59892

>  <Cat> (812)
S7085

>  <Name> (812)
IWP-2

>  <Synonyms> (812)
N/A

>  <Target> (812)
Wnt/beta-catenin

>  <Form> (812)
Free Base

>  <CAS> (812)
686770-61-6

>  <URL> (812)
http://www.selleckchem.com/products/iwp-2.html

$$$$
PI-1840.cdx
csChFnd80/08142017482D

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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (813)
2840

>  <Formula> (813)
C22H26N4O3

>  <MolWeight> (813)
394.46684

>  <Cat> (813)
S7462

>  <Name> (813)
PI-1840

>  <Synonyms> (813)
N/A

>  <Target> (813)
Proteasome

>  <Form> (813)
Free Base

>  <CAS> (813)
1401223-22-0

>  <URL> (813)
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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  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (814)
2842

>  <Formula> (814)
C8H11ClFNO2S

>  <MolWeight> (814)
239.6948432

>  <Cat> (814)
S7378

>  <Name> (814)
AEBSF HCl

>  <Synonyms> (814)
N/A

>  <Target> (814)
Serine Protease

>  <Form> (814)
Hydrochloride

>  <CAS> (814)
30827-99-7

>  <URL> (814)
http://www.selleckchem.com/products/aebsf-hcl.html

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

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (815)
2844

>  <Formula> (815)
C26H37N5O5

>  <MolWeight> (815)
499.60248

>  <Cat> (815)
S7434

>  <Name> (815)
TAPI-1

>  <Synonyms> (815)
N/A

>  <Target> (815)
Others

>  <Form> (815)
Free Base

>  <CAS> (815)
171235-71-5

>  <URL> (815)
http://www.selleckchem.com/products/tapi-1.html

$$$$
CPI203 .cdx
csChFnd80/08142017482D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (816)
2846

>  <Formula> (816)
C19H18ClN5OS

>  <MolWeight> (816)
399.89712

>  <Cat> (816)
S7304

>  <Name> (816)
CPI-203

>  <Synonyms> (816)
N/A

>  <Target> (816)
Epigenetic Reader Domain

>  <Form> (816)
Free Base

>  <CAS> (816)
1446144-04-2

>  <URL> (816)
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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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (817)
2847

>  <Formula> (817)
C13H10Cl2N2O4S

>  <MolWeight> (817)
361.2005

>  <Cat> (817)
S7484

>  <Name> (817)
FH535

>  <Synonyms> (817)
N/A

>  <Target> (817)
Wnt/beta-catenin

>  <Form> (817)
Free Base

>  <CAS> (817)
108409-83-2

>  <URL> (817)
http://www.selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/08142017482D

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A   32
1/2H2SO4
M  END
>  <Mol_ID> (818)
2848

>  <Formula> (818)
C20H38N6O4R

>  <MolWeight> (818)
426.55352

>  <Cat> (818)
S7380

>  <Name> (818)
Leupeptin Hemisulfate

>  <Synonyms> (818)
N/A

>  <Target> (818)
Serine Protease

>  <Form> (818)
Free Base

>  <CAS> (818)
103476-89-7

>  <URL> (818)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (819)
2850

>  <Formula> (819)
C25H21F3N4O3S

>  <MolWeight> (819)
514.5194496

>  <Cat> (819)
S7324

>  <Name> (819)
TMP269

>  <Synonyms> (819)
N/A

>  <Target> (819)
HDAC

>  <Form> (819)
Free Base

>  <CAS> (819)
1314890-29-3

>  <URL> (819)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (820)
2851

>  <Formula> (820)
C18H18N4O3S2

>  <MolWeight> (820)
402.49052

>  <Cat> (820)
S7546

>  <Name> (820)
Pritelivir (BAY 57-1293)

>  <Synonyms> (820)
N/A

>  <Target> (820)
DNA/RNA Synthesis

>  <Form> (820)
Free Base

>  <CAS> (820)
348086-71-5

>  <URL> (820)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (821)
2853

>  <Formula> (821)
C18H13N7

>  <MolWeight> (821)
327.34272

>  <Cat> (821)
S7524

>  <Name> (821)
FR 180204

>  <Synonyms> (821)
N/A

>  <Target> (821)
ERK

>  <Form> (821)
Free Base

>  <CAS> (821)
865362-74-9

>  <URL> (821)
http://www.selleckchem.com/products/fr180204.html

$$$$
MG149.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (822)
2854

>  <Formula> (822)
C22H28O3

>  <MolWeight> (822)
340.45592

>  <Cat> (822)
S7476

>  <Name> (822)
MG149

>  <Synonyms> (822)
N/A

>  <Target> (822)
Histone Acetyltransferase

>  <Form> (822)
Free Base

>  <CAS> (822)
1243583-85-8

>  <URL> (822)
http://www.selleckchem.com/products/mg149.html

$$$$
HO-3867.cdx
csChFnd80/08142017482D

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STAT

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1172133-28-6

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>  <Cat> (824)
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>  <Name> (824)
Pepstatin A

>  <Synonyms> (824)
N/A

>  <Target> (824)
HIV Protease

>  <Form> (824)
Free Base

>  <CAS> (824)
26305-03-3

>  <URL> (824)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
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>  <Formula> (825)
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>  <MolWeight> (825)
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>  <Cat> (825)
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>  <Name> (825)
BAY 87-2243

>  <Synonyms> (825)
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>  <Target> (825)
HIF

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>  <CAS> (825)
1227158-85-1

>  <URL> (825)
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$$$$
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MMP

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292605-14-2

>  <URL> (826)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
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2864

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>  <Target> (827)
STAT

>  <Form> (827)
Free Base

>  <CAS> (827)
1456632-40-8

>  <URL> (827)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/08142017482D

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>  <MolWeight> (828)
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>  <Cat> (828)
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>  <Name> (828)
Zotarolimus (ABT-578)

>  <Synonyms> (828)
N/A

>  <Target> (828)
mTOR

>  <Form> (828)
Free Base

>  <CAS> (828)
221877-54-9

>  <URL> (828)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/08142017482D

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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (829)
2867

>  <Formula> (829)
C11H8FNO2S

>  <MolWeight> (829)
237.2501232

>  <Cat> (829)
S7424

>  <Name> (829)
PD 151746

>  <Synonyms> (829)
N/A

>  <Target> (829)
Cysteine Protease

>  <Form> (829)
Free Base

>  <CAS> (829)
179461-52-0

>  <URL> (829)
http://www.selleckchem.com/products/pd-151746.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/08142017482D

 23 25  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
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
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 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> (830)
2872

>  <Formula> (830)
C19H17NO3

>  <MolWeight> (830)
307.34318

>  <Cat> (830)
S7310

>  <Name> (830)
SF1670 (PTEN inhibitor)

>  <Synonyms> (830)
N/A

>  <Target> (830)
PTEN

>  <Form> (830)
Free Base

>  <CAS> (830)
345630-40-2

>  <URL> (830)
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
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   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (831)
2873

>  <Formula> (831)
C22H20FN3O2

>  <MolWeight> (831)
377.4115032

>  <Cat> (831)
S7566

>  <Name> (831)
IM-12

>  <Synonyms> (831)
N/A

>  <Target> (831)
GSK-3

>  <Form> (831)
Free Base

>  <CAS> (831)
1129669-05-1

>  <URL> (831)
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
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    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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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 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
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 21 16  1  0  0  0  0
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 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> (832)
2877

>  <Formula> (832)
C20H18FN5O2

>  <MolWeight> (832)
379.3876232

>  <Cat> (832)
S7097

>  <Name> (832)
HSP990 (NVP-HSP990)

>  <Synonyms> (832)
N/A

>  <Target> (832)
HSP (e.g. HSP90)

>  <Form> (832)
Free Base

>  <CAS> (832)
934343-74-5

>  <URL> (832)
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
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    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
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    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
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    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
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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
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 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> (833)
2880

>  <Formula> (833)
C23H27FN4O3

>  <MolWeight> (833)
426.4838832

>  <Cat> (833)
S1724

>  <Name> (833)
Paliperidone

>  <Synonyms> (833)
N/A

>  <Target> (833)
Dopamine Receptor

>  <Form> (833)
Free Base

>  <CAS> (833)
144598-75-4

>  <URL> (833)
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
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M  END
>  <Mol_ID> (834)
2882

>  <Formula> (834)
C15H22N2O3

>  <MolWeight> (834)
278.34678

>  <Cat> (834)
S7595

>  <Name> (834)
Santacruzamate A (CAY10683)

>  <Synonyms> (834)
N/A

>  <Target> (834)
HDAC

>  <Form> (834)
Free Base

>  <CAS> (834)
1477949-42-0

>  <URL> (834)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
filgotinib.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (835)
2891

>  <Formula> (835)
C21H23N5O3S

>  <MolWeight> (835)
425.50402

>  <Cat> (835)
S7605

>  <Name> (835)
Filgotinib£¨GLPG0643)

>  <Synonyms> (835)
N/A

>  <Target> (835)
JAK

>  <Form> (835)
Free Base

>  <CAS> (835)
1206161-97-8

>  <URL> (835)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (836)
2892

>  <Formula> (836)
C31H42FN3O12

>  <MolWeight> (836)
667.6764832

>  <Cat> (836)
S7312

>  <Name> (836)
Z-DEVD-FMK

>  <Synonyms> (836)
Caspase-3 Inhibitor

>  <Target> (836)
Caspase

>  <Form> (836)
Free Base

>  <CAS> (836)
210344-95-9

>  <URL> (836)
http://www.selleckchem.com/products/z-devd-fmk.html

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

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>  <Mol_ID> (837)
2893

>  <Formula> (837)
C19H19N3O2

>  <MolWeight> (837)
321.37306

>  <Cat> (837)
S7315

>  <Name> (837)
PFI-3

>  <Synonyms> (837)
N/A

>  <Target> (837)
Epigenetic Reader Domain

>  <Form> (837)
Free Base

>  <URL> (837)
http://www.selleckchem.com/products/pfi-3.html

$$$$
LCL161.cdx
csChFnd80/08142017482D

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   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> (838)
2896

>  <Formula> (838)
C26H33FN4O3S

>  <MolWeight> (838)
500.6286232

>  <Cat> (838)
S7009

>  <Name> (838)
LCL161

>  <Synonyms> (838)
N/A

>  <Target> (838)
IAP

>  <Form> (838)
Free Base

>  <CAS> (838)
1005342-46-0

>  <URL> (838)
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> (839)
2898

>  <Formula> (839)
C20H17F3N2O4

>  <MolWeight> (839)
406.3551896

>  <Cat> (839)
S7617

>  <Name> (839)
Tasquinimod

>  <Synonyms> (839)
ABR-215050

>  <Target> (839)
HDAC

>  <Form> (839)
Free Base

>  <CAS> (839)
254964-60-8

>  <URL> (839)
http://www.selleckchem.com/products/tasquinimod.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> (840)
2900

>  <Formula> (840)
C22H36O3

>  <MolWeight> (840)
348.51944

>  <Cat> (840)
S7582

>  <Name> (840)
Anacardic Acid

>  <Synonyms> (840)
6-pentadecylsalicylic Acid

>  <Target> (840)
Histone Acetyltransferase

>  <Form> (840)
Free Base

>  <CAS> (840)
16611-84-0

>  <URL> (840)
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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 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> (841)
2903

>  <Formula> (841)
C29H31F3N6O3

>  <MolWeight> (841)
568.5900496

>  <Cat> (841)
S7442

>  <Name> (841)
WS6

>  <Synonyms> (841)
N/A

>  <Target> (841)
I¦ÊB/IKK

>  <Form> (841)
Free Base

>  <CAS> (841)
1421227-53-3

>  <URL> (841)
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
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    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
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
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 14 20  1  0  0  0  0
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 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> (842)
2904

>  <Formula> (842)
C20H37N3O4

>  <MolWeight> (842)
383.52548

>  <Cat> (842)
S7386

>  <Name> (842)
MG-101 (ALLN)

>  <Synonyms> (842)
Calpain inhibitor-1

>  <Target> (842)
Cysteine Protease

>  <Form> (842)
Oxalate

>  <CAS> (842)
110044-82-1

>  <URL> (842)
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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (843)
2905

>  <Formula> (843)
C13H10O2

>  <MolWeight> (843)
198.2173

>  <Cat> (843)
S7593

>  <Name> (843)
Splitomicin

>  <Synonyms> (843)
N/A

>  <Target> (843)
Sirtuin

>  <Form> (843)
Free Base

>  <CAS> (843)
1384339

>  <URL> (843)
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
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   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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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> (844)
2909

>  <Formula> (844)
C23H25F4N3O3S

>  <MolWeight> (844)
499.5215128

>  <Cat> (844)
S7294

>  <Name> (844)
PFI-2 HCl

>  <Synonyms> (844)
N/A

>  <Target> (844)
Histone Methyltransferase

>  <Form> (844)
Hydrochloride

>  <CAS> (844)
1627676-59-8

>  <URL> (844)
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
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    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
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    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.3523    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  2  0  0  0  0
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  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
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 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> (845)
2910

>  <Formula> (845)
C18H25N5S2

>  <MolWeight> (845)
375.5546

>  <Cat> (845)
S7619

>  <Name> (845)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (845)
N/A

>  <Target> (845)
Histone Methyltransferase

>  <Form> (845)
Free Base

>  <CAS> (845)
1271738-59-0

>  <URL> (845)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.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
    6.9451    3.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    6.2631    0.0000 N   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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    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  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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 20  9  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 14  1  0  0  0  0
M  END
>  <Mol_ID> (846)
2915

>  <Formula> (846)
C22H18FN7

>  <MolWeight> (846)
399.4236232

>  <Cat> (846)
S7530

>  <Name> (846)
EW-7197

>  <Synonyms> (846)
N/A

>  <Target> (846)
TGF-beta/Smad

>  <Form> (846)
Free Base

>  <CAS> (846)
1352608-82-2

>  <URL> (846)
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
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M  END
>  <Mol_ID> (847)
2916

>  <Formula> (847)
C20H15NO3

>  <MolWeight> (847)
317.338

>  <Cat> (847)
S7658

>  <Name> (847)
Kartogenin

>  <Synonyms> (847)
N/A

>  <Target> (847)
TGF-beta/Smad

>  <Form> (847)
Free Base

>  <CAS> (847)
4727-31-5

>  <URL> (847)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/08142017482D
CFW_RXN
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (848)
2918

>  <Formula> (848)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (848)
269.11348

>  <Cat> (848)
S1826

>  <Name> (848)
Nedaplatin

>  <Synonyms> (848)
N/A

>  <Target> (848)
DNA/RNA Synthesis

>  <Form> (848)
Free Base

>  <CAS> (848)
95734-82-0

>  <URL> (848)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (849)
2920

>  <Formula> (849)
C17H22N8O

>  <MolWeight> (849)
354.40958

>  <Cat> (849)
S7016

>  <Name> (849)
VS-5584 (SB2343)

>  <Synonyms> (849)
N/A

>  <Target> (849)
PI3K

>  <Form> (849)
Free Base

>  <CAS> (849)
1246560-33-7

>  <URL> (849)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (850)
2921

>  <Formula> (850)
C25H24N4O2

>  <MolWeight> (850)
412.48366

>  <Cat> (850)
S7208

>  <Name> (850)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (850)
GO 6850

>  <Target> (850)
PKC

>  <Form> (850)
Free Base

>  <CAS> (850)
133052-90-1

>  <URL> (850)
http://www.selleckchem.com/products/gf109203x.html

$$$$
PJ34.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (851)
2923

>  <Formula> (851)
C17H18ClN3O2

>  <MolWeight> (851)
331.79672

>  <Cat> (851)
S7300

>  <Name> (851)
PJ34 hcl

>  <Synonyms> (851)
N/A

>  <Target> (851)
PARP

>  <Form> (851)
Hydrochloride

>  <CAS> (851)
344458-15-7

>  <URL> (851)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
WS3.cdx
csChFnd80/08142017482D

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   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40  8  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (852)
2928

>  <Formula> (852)
C28H30F3N7O3

>  <MolWeight> (852)
569.5781096

>  <Cat> (852)
S7441

>  <Name> (852)
WS3

>  <Synonyms> (852)
N/A

>  <Target> (852)
I¦ÊB/IKK

>  <Form> (852)
Free Base

>  <CAS> (852)
1421227-52-2

>  <URL> (852)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08142017482D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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 19 14  1  0  0  0  0
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  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (853)
2929

>  <Formula> (853)
C20H28ClN7O3S

>  <MolWeight> (853)
481.99942

>  <Cat> (853)
S7634

>  <Name> (853)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (853)
N/A

>  <Target> (853)
JAK

>  <Form> (853)
Hydrochloride

>  <CAS> (853)
1369761-01-2

>  <URL> (853)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

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

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
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  2 20  1  6  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (854)
2931

>  <Formula> (854)
C26H44O4

>  <MolWeight> (854)
420.62516

>  <Cat> (854)
S7660

>  <Name> (854)
Obeticholic Acid

>  <Synonyms> (854)
INT-747, 6-ECDCA

>  <Target> (854)
FXR

>  <Form> (854)
Free Base

>  <CAS> (854)
459789-99-2

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/08142017482D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (855)
2933

>  <Formula> (855)
C18H28ClN3O5S

>  <MolWeight> (855)
433.95002

>  <Cat> (855)
S4430

>  <Name> (855)
Hydroxychloroquine Sulfate

>  <Synonyms> (855)
N/A

>  <Target> (855)
Autophagy

>  <Form> (855)
Sulfate

>  <CAS> (855)
747-36-4

>  <URL> (855)
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
    0.7665    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    4.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (856)
2935

>  <Formula> (856)
C18H25N5S2

>  <MolWeight> (856)
375.5546

>  <Cat> (856)
S7618

>  <Name> (856)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (856)
N/A

>  <Target> (856)
Histone Methyltransferase

>  <Form> (856)
Free Base

>  <CAS> (856)
1271738-62-5

>  <URL> (856)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (857)
2939

>  <Formula> (857)
C49H54F2N8O6

>  <MolWeight> (857)
888.9998664

>  <Cat> (857)
S7579

>  <Name> (857)
Ledipasvir (GS5885)

>  <Synonyms> (857)
N/A

>  <Target> (857)
HCV Protease

>  <Form> (857)
Free Base

>  <CAS> (857)
1256388-51-8

>  <URL> (857)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
SP2509.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (858)
2942

>  <Formula> (858)
C19H20ClN3O5S

>  <MolWeight> (858)
437.8972

>  <Cat> (858)
S7680

>  <Name> (858)
SP2509

>  <Synonyms> (858)
N/A

>  <Target> (858)
Histone Demethylase

>  <Form> (858)
Free Base

>  <CAS> (858)
1423715-09-6

>  <URL> (858)
http://www.selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (859)
2943

>  <Formula> (859)
C25H23ClN2O3

>  <MolWeight> (859)
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>  <Cat> (859)
S7620

>  <Name> (859)
GSK1324726A (I-BET726)

>  <Synonyms> (859)
N/A

>  <Target> (859)
Epigenetic Reader Domain

>  <Form> (859)
Free Base

>  <CAS> (859)
1300031-52-0

>  <URL> (859)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
BRD4770.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (860)
2948

>  <Formula> (860)
C25H23N3O3

>  <MolWeight> (860)
413.46842

>  <Cat> (860)
S7591

>  <Name> (860)
BRD4770

>  <Synonyms> (860)
N/A

>  <Target> (860)
Histone Methyltransferase

>  <Form> (860)
Free Base

>  <CAS> (860)
1374601-40-7

>  <URL> (860)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (861)
2949

>  <Formula> (861)
C13H20Cl4N2O3

>  <MolWeight> (861)
394.1215

>  <Cat> (861)
S7612

>  <Name> (861)
PX-478 2HCl

>  <Synonyms> (861)
N/A

>  <Target> (861)
HIF

>  <Form> (861)
Dihydrochlorid

>  <CAS> (861)
685898-44-6

>  <URL> (861)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (862)
2950

>  <Formula> (862)
C22H22O8

>  <MolWeight> (862)
414.40528

>  <Cat> (862)
S7668

>  <Name> (862)
Picropodophyllin (PPP)

>  <Synonyms> (862)
AXL1717

>  <Target> (862)
IGF-1R

>  <Form> (862)
Free Base

>  <CAS> (862)
477-47-4

>  <URL> (862)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Reversine.cdx
csChFnd80/08142017482D

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Adenosine Receptor

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Free Base

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656820-32-5

>  <URL> (863)
http://www.selleckchem.com/products/reversine.html

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>  <MolWeight> (864)
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>  <Cat> (864)
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CAY10603

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N/A

>  <Target> (864)
HDAC

>  <Form> (864)
Free Base

>  <CAS> (864)
1045792-66-2

>  <URL> (864)
http://www.selleckchem.com/products/cay10603.html

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Piperlongumine.cdx
csChFnd80/08142017482D

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2955

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C17H19NO5

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Piperlongumine

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PPLGM

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ROS,CRM

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Free Base

>  <CAS> (865)
20069-09-4

>  <URL> (865)
http://www.selleckchem.com/products/piperlongumine.html

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AT13148.cdx
csChFnd80/08142017482D

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Akt

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1056901-62-2

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http://www.selleckchem.com/products/at13148.html

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>  <Target> (867)
HDAC

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Free Base

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1418033-25-6

>  <URL> (867)
http://www.selleckchem.com/products/lmk-235.html

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896705-16-1

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1395084-25-9

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http://www.selleckchem.com/products/ms436.html

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1429651-50-2

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M  END
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C21H19ClN4O2

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GKT137831

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N/A

>  <Target> (877)
NADPH oxidase

>  <Form> (877)
Free Base

>  <CAS> (877)
1218942-37-0

>  <URL> (877)
http://www.selleckchem.com/products/gkt137831.html

$$$$
Bikinin.cdx
csChFnd80/08142017482D

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Bikinin

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N/A

>  <Target> (878)
GSK-3

>  <Form> (878)
Free Base

>  <CAS> (878)
188011-69-0

>  <URL> (878)
http://www.selleckchem.com/products/bikinin.html

$$$$
SD208.cdx
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M  END
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2981

>  <Formula> (879)
C17H10ClFN6

>  <MolWeight> (879)
352.7529032

>  <Cat> (879)
S7624

>  <Name> (879)
SD-208

>  <Synonyms> (879)
N/A

>  <Target> (879)
TGF-beta/Smad

>  <Form> (879)
Free Base

>  <CAS> (879)
627536-09-8

>  <URL> (879)
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
>  <Mol_ID> (880)
2983

>  <Formula> (880)
C18H17F3N2O3R

>  <MolWeight> (880)
366.3343896

>  <Cat> (880)
S7457

>  <Name> (880)
XEN445

>  <Synonyms> (880)
N/A

>  <Target> (880)
Lipase

>  <Form> (880)
Free Base

>  <CAS> (880)
1515856-92-4

>  <URL> (880)
http://www.selleckchem.com/products/xen445.html

$$$$
LY2584702 tosylate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (881)
2988

>  <Formula> (881)
C28H27F4N7O3S

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>  <Cat> (881)
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>  <Name> (881)
LY2584702 tosylate

>  <Synonyms> (881)
N/A

>  <Target> (881)
S6 Kinase

>  <Form> (881)
Free Base

>  <CAS> (881)
1082949-68-5

>  <URL> (881)
http://www.selleckchem.com/products/ly2584702-tosylate.html

$$$$
Calpeptin.cdx
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2992

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C20H30N2O4

>  <MolWeight> (882)
362.4632

>  <Cat> (882)
S7396

>  <Name> (882)
Calpeptin

>  <Synonyms> (882)
N/A

>  <Target> (882)
Cysteine Protease

>  <Form> (882)
Free Base

>  <CAS> (882)
117591-20-5

>  <URL> (882)
http://www.selleckchem.com/products/calpeptin.html

$$$$
LY2090314.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (883)
2993

>  <Formula> (883)
C28H25FN6O3

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512.5349032

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S7063

>  <Name> (883)
LY2090314

>  <Synonyms> (883)
603288-22-8

>  <Target> (883)
GSK-3

>  <Form> (883)
Free Base

>  <CAS> (883)
603288-22-8

>  <URL> (883)
http://www.selleckchem.com/products/ly2090314.html

$$$$
UNC0379.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (884)
2995

>  <Formula> (884)
C23H35N5O2

>  <MolWeight> (884)
413.5563

>  <Cat> (884)
S7570

>  <Name> (884)
UNC0379

>  <Synonyms> (884)
N/A

>  <Target> (884)
Histone Methyltransferase

>  <Form> (884)
Free Base

>  <CAS> (884)
1620401-82-2

>  <URL> (884)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (885)
2997

>  <Formula> (885)
C14H22Cl2N2

>  <MolWeight> (885)
289.24388

>  <Cat> (885)
S7574

>  <Name> (885)
GSK-LSD1 2HCl

>  <Synonyms> (885)
N/A

>  <Target> (885)
Histone Demethylase

>  <Form> (885)
Dihydrochloride

>  <CAS> (885)
1431368-48-7

>  <URL> (885)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/08142017482D

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N/A

>  <Target> (886)
Histone Methyltransferase

>  <Form> (886)
Free Base

>  <CAS> (886)
1346574-57-9

>  <URL> (886)
http://www.selleckchem.com/products/gsk126.html

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N/A

>  <Target> (887)
Histone Methyltransferase

>  <Form> (887)
Free Base

>  <CAS> (887)
1616391-65-1

>  <URL> (887)
http://www.selleckchem.com/products/epz015666.html

$$$$
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>  <Name> (888)
(S)-crizotinib

>  <Synonyms> (888)
N/A

>  <Target> (888)
MTH1

>  <Form> (888)
Free Base

>  <CAS> (888)
1374356-45-2

>  <URL> (888)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
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>  <Synonyms> (889)
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>  <Target> (889)
Mdm2

>  <Form> (889)
Free Base

>  <CAS> (889)
1303607-60-4

>  <URL> (889)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
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946518-60-1

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>  <URL> (902)
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218924-25-5

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http://www.selleckchem.com/products/knk437.html

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N/A

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PI3K

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Free Base

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934526-89-3

>  <URL> (904)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
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p38 MAPK

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945614-12-0

>  <URL> (905)
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$$$$
Pyridostatin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (906)
3049

>  <Formula> (906)
C33H33F3N8O7

>  <MolWeight> (906)
710.6597296

>  <Cat> (906)
S7444

>  <Name> (906)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (906)
N/A

>  <Target> (906)
DNA/RNA Synthesis

>  <Form> (906)
trifluoroacetat

>  <CAS> (906)
1085412-37-8

>  <URL> (906)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
GSK J1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (907)
3051

>  <Formula> (907)
C22H23N5O2

>  <MolWeight> (907)
389.45032

>  <Cat> (907)
S7581

>  <Name> (907)
GSK J1

>  <Synonyms> (907)
N/A

>  <Target> (907)
Histone Demethylase

>  <Form> (907)
Free Base

>  <CAS> (907)
1373422-53-7

>  <URL> (907)
http://www.selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (908)
3052

>  <Formula> (908)
C11H10N4O

>  <MolWeight> (908)
214.2233

>  <Cat> (908)
S7689

>  <Name> (908)
BG45

>  <Synonyms> (908)
N/A

>  <Target> (908)
HDAC

>  <Form> (908)
Free Base

>  <CAS> (908)
926259-99-6

>  <URL> (908)
http://www.selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (909)
3053

>  <Formula> (909)
C26H28N8O

>  <MolWeight> (909)
468.55352

>  <Cat> (909)
S7318

>  <Name> (909)
HTH-01-015

>  <Synonyms> (909)
N/A

>  <Target> (909)
AMPK

>  <Form> (909)
Free Base

>  <CAS> (909)
1613724-42-7

>  <URL> (909)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/08142017482D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  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
 14 16  1  0  0  0  0
 10 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  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  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
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (910)
3056

>  <Formula> (910)
C21H22Cl2N4O2

>  <MolWeight> (910)
433.33098

>  <Cat> (910)
S7854

>  <Name> (910)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (910)
N/A

>  <Target> (910)
ERK

>  <Form> (910)
Free Base

>  <CAS> (910)
869886-67-9

>  <URL> (910)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/08142017482D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (911)
3058

>  <Formula> (911)
C24H24N6O2S3

>  <MolWeight> (911)
524.68136

>  <Cat> (911)
S7753

>  <Name> (911)
BPTES

>  <Synonyms> (911)
N/A

>  <Target> (911)
Glutaminase

>  <Form> (911)
Free Base

>  <CAS> (911)
314045-39-1

>  <URL> (911)
http://www.selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/08142017482D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0994    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4688    6.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9014    7.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9646    8.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5952    8.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1626    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 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> (912)
3059

>  <Formula> (912)
C24H25N5O

>  <MolWeight> (912)
399.4882

>  <Cat> (912)
S7840

>  <Name> (912)
Dorsomorphin (Compound C)

>  <Synonyms> (912)
Compound C, BML-275

>  <Target> (912)
AMPK

>  <Form> (912)
Free Base

>  <CAS> (912)
866405-64-3

>  <URL> (912)
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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (913)
3060

>  <Formula> (913)
C21H22O4

>  <MolWeight> (913)
338.39698

>  <Cat> (913)
S7828

>  <Name> (913)
Licochalcone A

>  <Synonyms> (913)
N/A

>  <Target> (913)
Estrogen/progestogen Receptor

>  <Form> (913)
Free Base

>  <CAS> (913)
58749-22-7

>  <URL> (913)
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
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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136164-66-4

>  <URL> (914)
http://www.selleckchem.com/products/e3330.html

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KC7F2.cdx
csChFnd80/08142017482D

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HIF

>  <Form> (915)
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>  <CAS> (915)
927822-86-4

>  <URL> (915)
http://www.selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/08142017482D

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3065

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S7975

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Favipiravir (T-705)

>  <Synonyms> (916)
N/A

>  <Target> (916)
DNA/RNA Synthesis

>  <Form> (916)
Free Base

>  <CAS> (916)
259793-96-9

>  <URL> (916)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/08142017482D

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3066

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N/A

>  <Target> (917)
ERK

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Free Base

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181223-80-3

>  <URL> (917)
http://www.selleckchem.com/products/del-22379.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/08142017482D

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Napabucasin

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N/A

>  <Target> (918)
STAT

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Free Base

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83280-65-3

>  <URL> (918)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
PFI-4.cdx
csChFnd80/08142017482D

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900305-37-5

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http://www.selleckchem.com/products/pfi-4.html

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292632-98-5

>  <URL> (920)
http://www.selleckchem.com/products/l-685-458.html

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JAK

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944118-01-8

>  <URL> (921)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

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1262888-28-7

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AMPK

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Free Base

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1346607-05-3

>  <URL> (923)
http://www.selleckchem.com/products/gsk621.html

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6-Thio-dG.cdx
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6-Thio-dG

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DNA/RNA Synthesis

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Free Base

>  <CAS> (924)
789-61-7

>  <URL> (924)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
ORY-1001.cdx
csChFnd80/08142017482D

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ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (925)
N/A

>  <Target> (925)
Histone Demethylase

>  <Form> (925)
Dihydrochloride

>  <CAS> (925)
1431326-61-2

>  <URL> (925)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
LM-3334 VX-509.cdx
csChFnd80/08142017482D

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Decernotinib (VX-509)

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N/A

>  <Target> (926)
JAK

>  <Form> (926)
Free Base

>  <CAS> (926)
944842-54-0

>  <URL> (926)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/08142017482D

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3098

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>  <Cat> (927)
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VX-11e

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>  <Target> (927)
ERK

>  <Form> (927)
Free Base

>  <CAS> (927)
896720-20-0

>  <URL> (927)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (928)
3102

>  <Formula> (928)
C13H14N6O

>  <MolWeight> (928)
270.28986

>  <Cat> (928)
S7646

>  <Name> (928)
Voxtalisib (XL765, SAR245409)

>  <Synonyms> (928)
N/A

>  <Target> (928)
PI3K

>  <Form> (928)
Free Base

>  <CAS> (928)
934493-76-2

>  <URL> (928)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/08142017482D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (929)
3103

>  <Formula> (929)
C15H18N4O5

>  <MolWeight> (929)
334.32722

>  <Cat> (929)
S8146

>  <Name> (929)
Mitomycin C

>  <Synonyms> (929)
N/A
N/A
N/A

>  <Target> (929)
DNA/RNA Synthesis

>  <Form> (929)
Free Base

>  <CAS> (929)
18451

>  <URL> (929)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (930)
3104

>  <Formula> (930)
C17H11ClN4O

>  <MolWeight> (930)
322.74844

>  <Cat> (930)
S7691

>  <Name> (930)
PS-1145

>  <Synonyms> (930)
N/A

>  <Target> (930)
I¦ÊB/IKK

>  <Form> (930)
Free base

>  <CAS> (930)
431898-65-6

>  <URL> (930)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (931)
3105

>  <Formula> (931)
C27H34N4O5

>  <MolWeight> (931)
494.58266

>  <Cat> (931)
S7238

>  <Name> (931)
NVP-TNKS656

>  <Synonyms> (931)
N/A

>  <Target> (931)
PARP

>  <Form> (931)
Free Base

>  <CAS> (931)
1419949-20-4

>  <URL> (931)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
LJI308.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (932)
3107

>  <Formula> (932)
C21H18F2N2O2

>  <MolWeight> (932)
368.3766264

>  <Cat> (932)
S7871

>  <Name> (932)
LJI308

>  <Synonyms> (932)
N/A

>  <Target> (932)
S6 Kinase

>  <Form> (932)
Free Base

>  <CAS> (932)
1627709-94-7

>  <URL> (932)
http://www.selleckchem.com/products/lji308.html

$$$$
FG-2216.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (933)
3108

>  <Formula> (933)
C12H9ClN2O4

>  <MolWeight> (933)
280.66386

>  <Cat> (933)
S7979

>  <Name> (933)
FG-2216

>  <Synonyms> (933)
N/A

>  <Target> (933)
HIF

>  <Form> (933)
Free Base

>  <CAS> (933)
223387-75-5

>  <URL> (933)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/08142017482D

 25 24  0  0  0  0  0  0  0  0999 V2000
    9.9244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  1  0  0  0
M  END
>  <Mol_ID> (934)
3110

>  <Formula> (934)
C15H23ClFN3O4S

>  <MolWeight> (934)
395.8772232

>  <Cat> (934)
S7995

>  <Name> (934)
Ripasudil (K-115)

>  <Synonyms> (934)
N/A

>  <Target> (934)
ROCK

>  <Form> (934)
Hydrochloride dihydrate

>  <CAS> (934)
887375-67-9

>  <URL> (934)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
csChFnd80/08142017482D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (935)
3111

>  <Formula> (935)
C7H12N2S2

>  <MolWeight> (935)
188.31358

>  <Cat> (935)
S7947

>  <Name> (935)
PX-12

>  <Synonyms> (935)
N/A

>  <Target> (935)
Thioredoxin

>  <Form> (935)
Free Base

>  <CAS> (935)
141400-58-0

>  <URL> (935)
http://www.selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/08142017482D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (936)
3114

>  <Formula> (936)
C16H18N4O2

>  <MolWeight> (936)
298.33972

>  <Cat> (936)
S7832

>  <Name> (936)
SGC707

>  <Synonyms> (936)
N/A

>  <Target> (936)
Histone Methyltransferase

>  <Form> (936)
Free Base

>  <CAS> (936)
1687736-54-4

>  <URL> (936)
http://www.selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (937)
3116

>  <Formula> (937)
C12H15N3O4

>  <MolWeight> (937)
265.2652

>  <Cat> (937)
S8106

>  <Name> (937)
NSC59984

>  <Synonyms> (937)
N/A

>  <Target> (937)
p53

>  <Form> (937)
Free Base

>  <CAS> (937)
803647-40-7

>  <URL> (937)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/08142017482D

 32 32  0  0  0  0  0  0  0  0999 V2000
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Z-VAD(OH)-FMK

>  <Synonyms> (938)
N/A

>  <Target> (938)
Caspase

>  <Form> (938)
Free Base

>  <CAS> (938)
161401-82-7

>  <URL> (938)
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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314.30266

>  <Cat> (939)
S8138

>  <Name> (939)
Molidustat(BAY 85-3934)

>  <Synonyms> (939)
N/A

>  <Target> (939)
HIF

>  <Form> (939)
Free Base

>  <CAS> (939)
1154028-82-6

>  <URL> (939)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/08142017482D

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3121

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C26H24N6O2

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S7936

>  <Name> (940)
KD025 (SLx-2119)

>  <Synonyms> (940)
N/A

>  <Target> (940)
ROCK

>  <Form> (940)
Free Base

>  <CAS> (940)
911417-87-3

>  <URL> (940)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
Mirin.cdx
csChFnd80/08142017482D

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3123

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C10H8N2O2S

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S8096

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Mirin

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N/A

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ATM/ATR

>  <Form> (941)
Free Base

>  <CAS> (941)
1198097-97-0

>  <URL> (941)
http://www.selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/08142017482D

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3124

>  <Formula> (942)
C23H30Cl2N2O2

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437.4025

>  <Cat> (942)
S7796

>  <Name> (942)
GSK2879552 2HCl

>  <Synonyms> (942)
N/A

>  <Target> (942)
Histone Demethylase

>  <Form> (942)
Dihydrochloride

>  <CAS> (942)
1401966-69-5

>  <URL> (942)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (943)
3126

>  <Formula> (943)
C26H25F2N3O6

>  <MolWeight> (943)
513.4900064

>  <Cat> (943)
S7311

>  <Name> (943)
Q-VD-Oph

>  <Synonyms> (943)
N/A

>  <Target> (943)
Caspase

>  <Form> (943)
Free Base

>  <CAS> (943)
1135695-98-5

>  <URL> (943)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (944)
3127

>  <Formula> (944)
C19H14O4

>  <MolWeight> (944)
306.31206

>  <Cat> (944)
S7951

>  <Name> (944)
STA-21

>  <Synonyms> (944)
N/A

>  <Target> (944)
STAT

>  <Form> (944)
Free Base

>  <CAS> (944)
111540-00-2

>  <URL> (944)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (945)
3129

>  <Formula> (945)
C19H27N3O6

>  <MolWeight> (945)
393.43418

>  <Cat> (945)
S8171

>  <Name> (945)
Daprodustat (GSK1278863)

>  <Synonyms> (945)
N/A

>  <Target> (945)
HIF

>  <Form> (945)
Free Base

>  <CAS> (945)
960539-70-2

>  <URL> (945)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (946)
3130

>  <Formula> (946)
C17H25N3O

>  <MolWeight> (946)
287.3999

>  <Cat> (946)
S8112

>  <Name> (946)
MS023

>  <Synonyms> (946)
N/A

>  <Target> (946)
Histone Methyltransferase

>  <Form> (946)
Free Base

>  <CAS> (946)
1831110-54-3

>  <URL> (946)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/08142017482D

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>  <Target> (947)
mTOR

>  <Form> (947)
Free Base

>  <CAS> (947)
1228013-30-6

>  <URL> (947)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/08142017482D

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3132

>  <Formula> (948)
C30H28N6O6S4

>  <MolWeight> (948)
696.83992

>  <Cat> (948)
S8068

>  <Name> (948)
Chaetocin

>  <Synonyms> (948)
N/A

>  <Target> (948)
Histone Methyltransferase

>  <Form> (948)
Free Base

>  <CAS> (948)
28097-03-2

>  <URL> (948)
http://www.selleckchem.com/products/chaetocin.html

$$$$
LJH685.cdx
csChFnd80/08142017482D

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C22H21F2N3O

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>  <Cat> (949)
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>  <Name> (949)
LJH685

>  <Synonyms> (949)
N/A

>  <Target> (949)
S6 Kinase

>  <Form> (949)
Free Base

>  <CAS> (949)
1627710-50-2

>  <URL> (949)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/08142017482D

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3138

>  <Formula> (950)
C18H16Cl2F2N4O2

>  <MolWeight> (950)
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>  <Cat> (950)
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>  <Name> (950)
Uprosertib (GSK2141795)

>  <Synonyms> (950)
GSK795

>  <Target> (950)
Akt

>  <Form> (950)
Free Base

>  <CAS> (950)
1047634-65-0

>  <URL> (950)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
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csChFnd80/08142017482D

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853220-52-7(free-base)

>  <URL> (951)
http://www.selleckchem.com/products/wnt-agonist-1.html

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VPS34-IN1

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Vps34-IN-1

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PI3K

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Free Base

>  <CAS> (952)
1383716-33-3

>  <URL> (952)
http://www.selleckchem.com/products/vps34-in1.html

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AZ-6102

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PPAR

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Free Base

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1645286-75-4

>  <URL> (953)
http://www.selleckchem.com/products/az6102.html

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 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
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M  END
>  <Mol_ID> (955)
3149

>  <Formula> (955)
C19H27N5O6S

>  <MolWeight> (955)
453.51258

>  <Cat> (955)
S8195

>  <Name> (955)
Oclacitinib maleate

>  <Synonyms> (955)
PF-03394197

>  <Target> (955)
JAK

>  <Form> (955)
Free Base

>  <CAS> (955)
1640292-55-2

>  <URL> (955)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
PF-CBP1.cdx
csChFnd80/08142017482D

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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
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M  END
>  <Mol_ID> (956)
3152

>  <Formula> (956)
C29H37ClN4O3

>  <MolWeight> (956)
525.08208

>  <Cat> (956)
S8180

>  <Name> (956)
PF-CBP1 HCL

>  <Synonyms> (956)
N/A

>  <Target> (956)
Epigenetic Reader Domain

>  <Form> (956)
Hydrochloride

>  <URL> (956)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
LTX-315.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (957)
3154

>  <Formula> (957)
C78H106N18O9

>  <MolWeight> (957)
1439.79144

>  <Cat> (957)
S8199

>  <Name> (957)
LTX-315

>  <Synonyms> (957)
Oncopore

>  <Target> (957)
Others

>  <Form> (957)
Free Base

>  <CAS> (957)
1345407-05-7

>  <URL> (957)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (958)
3155

>  <Formula> (958)
C22H28N4O2

>  <MolWeight> (958)
380.48332

>  <Cat> (958)
S8111

>  <Name> (958)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (958)
EPZ015866, GSK3203591

>  <Target> (958)
Histone Methyltransferase

>  <Form> (958)
Free Base

>  <CAS> (958)
1616391-87-7

>  <URL> (958)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
HLCL-61.cdx
csChFnd80/08142017482D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (959)
3160

>  <Formula> (959)
C23H25ClN2O

>  <MolWeight> (959)
380.9104

>  <Cat> (959)
S8209

>  <Name> (959)
HLCL-61 hydrochloride

>  <Synonyms> (959)
HLCL61

>  <Target> (959)
Histone Methyltransferase

>  <Form> (959)
Hydrochloride

>  <CAS> (959)
1158279-20-9

>  <URL> (959)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/08142017482D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (960)
3161

>  <Formula> (960)
C22H22F3N3O3S2

>  <MolWeight> (960)
497.5535896

>  <Cat> (960)
S7835

>  <Name> (960)
I-BRD9 (GSK602)

>  <Synonyms> (960)
GSK602

>  <Target> (960)
Epigenetic Reader Domain

>  <Form> (960)
Free Base

>  <CAS> (960)
1714146-59-4

>  <URL> (960)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
PIK-III.cdx
csChFnd80/08142017482D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Cat> (966)
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>  <Name> (966)
Pluripotin (SC1)

>  <Synonyms> (966)
N/A

>  <Target> (966)
ERK

>  <Form> (966)
Free Base

>  <CAS> (966)
839707-37-8

>  <URL> (966)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
PRI-724.cdx
csChFnd80/08142017482D

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>  <MolWeight> (967)
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>  <Cat> (967)
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>  <Name> (967)
PRI-724

>  <Synonyms> (967)
N/A

>  <Target> (967)
Wnt/beta-catenin

>  <Form> (967)
Free Base

>  <CAS> (967)
847591-62-2

>  <URL> (967)
http://www.selleckchem.com/products/pri-724.html

$$$$
PLX7904.cdx
csChFnd80/08142017482D

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3180

>  <Formula> (968)
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>  <Cat> (968)
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>  <Name> (968)
PLX7904

>  <Synonyms> (968)
PB04

>  <Target> (968)
Raf

>  <Form> (968)
Free Base

>  <CAS> (968)
1393465-84-3

>  <URL> (968)
http://www.selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
csChFnd80/08142017482D

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>  <Formula> (969)
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>  <MolWeight> (969)
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>  <Cat> (969)
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N/A

>  <Target> (969)
DNA/RNA Synthesis

>  <Form> (969)
Free Base

>  <CAS> (969)
14892-97-8

>  <URL> (969)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/08142017482D

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A   35
xHCl
M  END
>  <Mol_ID> (970)
3184

>  <Formula> (970)
C26H36N6O2R

>  <MolWeight> (970)
464.60304

>  <Cat> (970)
S7948

>  <Name> (970)
MRT67307 HCl

>  <Synonyms> (970)
N/A

>  <Target> (970)
I¦ÊB/IKK

>  <Form> (970)
hydrochloride

>  <CAS> (970)
1190378-57-4 (free-base)

>  <URL> (970)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/08142017482D

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A   33
XHCl
M  END
>  <Mol_ID> (971)
3185

>  <Formula> (971)
C25H34N6OR

>  <MolWeight> (971)
434.57706

>  <Cat> (971)
S7949

>  <Name> (971)
MRT68921 HCl

>  <Synonyms> (971)
N/A

>  <Target> (971)
Autophagy

>  <Form> (971)
hydrochloride

>  <CAS> (971)
1190379-70-4 (free base)

>  <URL> (971)
http://www.selleckchem.com/products/mrt68921.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (972)
3190

>  <Formula> (972)
C20H22N2O7S

>  <MolWeight> (972)
434.46288

>  <Cat> (972)
S8136

>  <Name> (972)
Sivelestat (ONO-5046)

>  <Synonyms> (972)
ONO5046, LY544349, EI546

>  <Target> (972)
Serine Protease

>  <Form> (972)
Free Base

>  <CAS> (972)
127373-66-4

>  <URL> (972)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
BI-7273.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (973)
3196

>  <Formula> (973)
C20H23N3O3

>  <MolWeight> (973)
353.41492

>  <Cat> (973)
S8179

>  <Name> (973)
BI-7273

>  <Synonyms> (973)
N/A

>  <Target> (973)
Epigenetic Reader Domain

>  <Form> (973)
Free Base

>  <CAS> (973)
1883429-21-7

>  <URL> (973)
http://www.selleckchem.com/products/bi-7273.html

$$$$
A-366.cdx
csChFnd80/08142017482D

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A-366

>  <Synonyms> (974)
N/A

>  <Target> (974)
Histone Methyltransferase

>  <Form> (974)
Free Base

>  <CAS> (974)
1527503-11-2

>  <URL> (974)
http://www.selleckchem.com/products/a-366.html

$$$$
GSK2292767.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (975)
3205

>  <Formula> (975)
C24H28N6O5S

>  <MolWeight> (975)
512.58132

>  <Cat> (975)
S7938

>  <Name> (975)
GSK2292767

>  <Synonyms> (975)
N/A

>  <Target> (975)
PI3K

>  <Form> (975)
Free Base

>  <CAS> (975)
1254036-66-2

>  <URL> (975)
http://www.selleckchem.com/products/gsk2292767.html

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

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>  <Mol_ID> (976)
3213

>  <Formula> (976)
C19H13NO4

>  <MolWeight> (976)
319.31082

>  <Cat> (976)
S8289

>  <Name> (976)
NQDI-1

>  <Synonyms> (976)
N/A

>  <Target> (976)
Caspase

>  <Form> (976)
Free Base

>  <CAS> (976)
175026-96-7

>  <URL> (976)
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> (977)
3215

>  <Formula> (977)
C11H14N4O4

>  <MolWeight> (977)
266.25326

>  <Cat> (977)
S8095

>  <Name> (977)
Tubercidin

>  <Synonyms> (977)
7-deaza-adenosine

>  <Target> (977)
DNA/RNA Synthesis

>  <Form> (977)
Free Base

>  <CAS> (977)
69-33-0

>  <URL> (977)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4606 Glutathione.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (978)
3223

>  <Formula> (978)
C10H17N3O6S

>  <MolWeight> (978)
307.32348

>  <Cat> (978)
S4606

>  <Name> (978)
Glutathione

>  <Synonyms> (978)
Isethion, Glutathion, Tathion

>  <Target> (978)
Others

>  <Form> (978)
Free Base

>  <CAS> (978)
70-18-8

>  <URL> (978)
http://www.selleckchem.com/products/glutathione.html

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

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
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3224

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C15H15NO5S2

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S8280

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IMR-1

>  <Synonyms> (979)
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>  <Target> (979)
Gamma-secretase

>  <Form> (979)
Free Base

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310456-65-6

>  <URL> (979)
http://www.selleckchem.com/products/imr-1.html

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IQ-1.cdx
csChFnd80/08142017482D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (980)
3225

>  <Formula> (980)
C21H22N4O2

>  <MolWeight> (980)
362.42498

>  <Cat> (980)
S8248

>  <Name> (980)
IQ-1

>  <Synonyms> (980)
N/A

>  <Target> (980)
Wnt/beta-catenin

>  <Form> (980)
Free Base

>  <CAS> (980)
331001-62-8

>  <URL> (980)
http://www.selleckchem.com/products/iq-1.html

$$$$
S4684 Sildenafil.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
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>  <Mol_ID> (981)
3229

>  <Formula> (981)
C22H30N6O4S

>  <MolWeight> (981)
474.5764

>  <Cat> (981)
S4684

>  <Name> (981)
Sildenafil

>  <Synonyms> (981)
Revatio, UK-92480, Viagra

>  <Target> (981)
PDE

>  <Form> (981)
Free Base

>  <CAS> (981)
139755-83-2

>  <URL> (981)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (982)
3234

>  <Formula> (982)
C29H50O2

>  <MolWeight> (982)
430.7061

>  <Cat> (982)
S4686

>  <Name> (982)
Vitamin E

>  <Synonyms> (982)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (982)
COX,VEGFR

>  <Form> (982)
Free Base

>  <CAS> (982)
21590

>  <URL> (982)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/08142017482D

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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (983)
3237

>  <Formula> (983)
C26H27F4N3O7

>  <MolWeight> (983)
569.5020928

>  <Cat> (983)
S7775

>  <Name> (983)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (983)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (983)
Caspase

>  <Form> (983)
Free Base

>  <CAS> (983)
254750-02-2

>  <URL> (983)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08142017482D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (984)
3239

>  <Formula> (984)
C15H10O4

>  <MolWeight> (984)
254.2375

>  <Cat> (984)
S8319

>  <Name> (984)
7,8-Dihydroxyflavone

>  <Synonyms> (984)
7,8-DHF

>  <Target> (984)
Trk receptor

>  <Form> (984)
Free Base

>  <CAS> (984)
38183-03-8

>  <URL> (984)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (985)
3240

>  <Formula> (985)
C26H28N4O4S

>  <MolWeight> (985)
492.58992

>  <Cat> (985)
S7625

>  <Name> (985)
MK-4827(Niraparib) tosylate

>  <Synonyms> (985)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (985)
PARP

>  <Form> (985)
4-?methylbenzen

>  <CAS> (985)
1038915-73-9

>  <URL> (985)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (986)
3242

>  <Formula> (986)
C13H7Cl2N3O

>  <MolWeight> (986)
292.12018

>  <Cat> (986)
S8323

>  <Name> (986)
ITSA-1 (ITSA1)

>  <Synonyms> (986)
N/A

>  <Target> (986)
HDAC

>  <Form> (986)
Free Base

>  <CAS> (986)
200626-61-5

>  <URL> (986)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/08142017482D

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  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  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 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (987)
3244

>  <Formula> (987)
C23H26N4O3

>  <MolWeight> (987)
406.47754

>  <Cat> (987)
S8322

>  <Name> (987)
LY3023414

>  <Synonyms> (987)
GTPL8918

>  <Target> (987)
Akt

>  <Form> (987)
Free Base

>  <CAS> (987)
1386874-06-1

>  <URL> (987)
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
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    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
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M  END
>  <Mol_ID> (988)
3248

>  <Formula> (988)
C10H12O2

>  <MolWeight> (988)
164.20108

>  <Cat> (988)
S4706

>  <Name> (988)
Eugenol

>  <Synonyms> (988)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (988)
Others

>  <Form> (988)
Free Base

>  <CAS> (988)
97-53-0

>  <URL> (988)
http://www.selleckchem.com/products/eugenol.html

$$$$
Epoxomicin.cdx
csChFnd80/08142017482D

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   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 23 26  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
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 29 36  1  0  0  0  0
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 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (989)
3251

>  <Formula> (989)
C28H50N4O7

>  <MolWeight> (989)
554.7192

>  <Cat> (989)
S7038

>  <Name> (989)
Epoxomicin (BU-4061T)

>  <Synonyms> (989)
N/A

>  <Target> (989)
Proteasome

>  <Form> (989)
Free Base

>  <CAS> (989)
134381-21-8

>  <URL> (989)
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> (990)
3252

>  <Formula> (990)
R

>  <Cat> (990)
S7377

>  <Name> (990)
Aprotinin

>  <Synonyms> (990)
N/A

>  <Target> (990)
Serine Protease

>  <CAS> (990)
9087-70-1

>  <URL> (990)
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
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M  END
>  <Mol_ID> (991)
3253

>  <Formula> (991)
C19H18F5N5O5S

>  <MolWeight> (991)
523.433736

>  <Cat> (991)
S8173

>  <Name> (991)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (991)
MK-8931

>  <Target> (991)
BACE

>  <Form> (991)
Trifluoroacetat

>  <CAS> (991)
1286770-55-5(free base)

>  <URL> (991)
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
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    3.7563    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (992)
3254

>  <Formula> (992)
C11H11N3O3S

>  <MolWeight> (992)
265.28834

>  <Cat> (992)
S8326

>  <Name> (992)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (992)
N/A

>  <Target> (992)
DNA/RNA Synthesis

>  <Form> (992)
Free Base

>  <CAS> (992)
482333-74-4

>  <URL> (992)
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
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M  END
>  <Mol_ID> (993)
3255

>  <Formula> (993)
C9H15NO3

>  <MolWeight> (993)
185.2203

>  <Cat> (993)
S7723

>  <Name> (993)
PRIMA-1

>  <Synonyms> (993)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (993)
p53

>  <Form> (993)
Free Base

>  <CAS> (993)
5608-24-2

>  <URL> (993)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (994)
3257

>  <Formula> (994)
C28H29ClN4O3

>  <MolWeight> (994)
505.00786

>  <Cat> (994)
S7663

>  <Name> (994)
LY333531 HCl

>  <Synonyms> (994)
Ruboxistaurin

>  <Target> (994)
PKC

>  <Form> (994)
hydrochloride

>  <CAS> (994)
169939-93-9

>  <URL> (994)
http://www.selleckchem.com/products/ly333531.html

$$$$
Melphalan.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (995)
3260

>  <Formula> (995)
C13H18Cl2N2O2

>  <MolWeight> (995)
305.20022

>  <Cat> (995)
S8266

>  <Name> (995)
Melphalan

>  <Synonyms> (995)
Alkeran, Sarcolysin, L-PAM

>  <Target> (995)
Others

>  <Form> (995)
Free Base

>  <CAS> (995)
148-82-3

>  <URL> (995)
http://www.selleckchem.com/products/melphalan.html

$$$$
SIS3.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (996)
3261

>  <Formula> (996)
C28H28ClN3O3

>  <MolWeight> (996)
489.99322

>  <Cat> (996)
S7959

>  <Name> (996)
SIS3 HCl

>  <Synonyms> (996)
N/A

>  <Target> (996)
TGF-beta/Smad

>  <Form> (996)
hydrochloride

>  <CAS> (996)
521984-48-5

>  <URL> (996)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/08142017482D

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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (997)
3262

>  <Formula> (997)
C24H24F5N5O

>  <MolWeight> (997)
493.472276

>  <Cat> (997)
S8200

>  <Name> (997)
MK-4101

>  <Synonyms> (997)
N/A

>  <Target> (997)
Hedgehog/Smoothened

>  <Form> (997)
Free Base

>  <CAS> (997)
935273-79-3

>  <URL> (997)
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
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (998)
3263

>  <Formula> (998)
C12H15N2O11V

>  <MolWeight> (998)
414.1958

>  <Cat> (998)
S8174

>  <Name> (998)
VO-Ohpic trihydrate

>  <Synonyms> (998)
N/A

>  <Target> (998)
Others

>  <Form> (998)
trihydrate

>  <CAS> (998)
476310-60-8

>  <URL> (998)
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
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (999)
3266

>  <Formula> (999)
C8H12O4

>  <MolWeight> (999)
172.17848

>  <Cat> (999)
S4712

>  <Name> (999)
Diethylmaleate

>  <Target> (999)
Others

>  <Form> (999)
Free Base

>  <CAS> (999)
141-05-9

>  <URL> (999)
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
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
3267

>  <Formula> (1,000)
C20H23N3O3

>  <MolWeight> (1,000)
353.41492

>  <Cat> (1,000)
S8113

>  <Name> (1,000)
BI-9564

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Epigenetic Reader Domain

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
1883429-22-8

>  <URL> (1,000)
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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,001)
3270

>  <Formula> (1,001)
C16H16O5

>  <MolWeight> (1,001)
288.29524

>  <Cat> (1,001)
S8279

>  <Name> (1,001)
Shikonin

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Others

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
517-89-5

>  <URL> (1,001)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/08142017482D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   10.6549    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    9.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
3272

>  <Formula> (1,002)
C17H11KN2O6S2

>  <MolWeight> (1,002)
442.50734

>  <Cat> (1,002)
S8327

>  <Name> (1,002)
KYA1797K

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
Wnt/beta-catenin

>  <Form> (1,002)
potassium salt

>  <CAS> (1,002)
1956356-56-1

>  <URL> (1,002)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/08142017482D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,007)
3285

>  <Formula> (1,007)
C23H28N8O

>  <MolWeight> (1,007)
432.52142

>  <Cat> (1,007)
S7144

>  <Name> (1,007)
BMS-911543

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
JAK

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
1271022-90-2

>  <URL> (1,007)
http://www.selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/08142017482D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,008)
3287

>  <Formula> (1,008)
C23H22O6

>  <MolWeight> (1,008)
394.41718

>  <Cat> (1,008)
S8132

>  <Name> (1,008)
Deguelin

>  <Synonyms> (1,008)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,008)
Akt

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
522-17-8

>  <URL> (1,008)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,009)
3292

>  <Formula> (1,009)
C26H40O5

>  <MolWeight> (1,009)
432.5928

>  <Cat> (1,009)
S4709

>  <Name> (1,009)
Latanoprost

>  <Synonyms> (1,009)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,009)
GPR

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
130209-82-4

>  <URL> (1,009)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,010)
3293

>  <Formula> (1,010)
C15H14O6

>  <MolWeight> (1,010)
290.26806

>  <Cat> (1,010)
S3974

>  <Name> (1,010)
(+)-Catechin hydrate

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
Others

>  <Form> (1,010)
hydrate 

>  <CAS> (1,010)
225937-10-0

>  <URL> (1,010)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/08142017482D

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>  <Formula> (1,011)
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Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Topoisomerase

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hydrochloride

>  <CAS> (1,011)
175519-16-1

>  <URL> (1,011)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
CPI-637.cdx
csChFnd80/08142017482D

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C22H22N6O

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386.44968

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S8190

>  <Name> (1,012)
CPI-637

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
Epigenetic Reader Domain

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
1884712-47-3

>  <URL> (1,012)
http://www.selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,013)
3299

>  <Formula> (1,013)
C19H20F2N4O4

>  <MolWeight> (1,013)
406.3833064

>  <Cat> (1,013)
S8125

>  <Name> (1,013)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
p38 MAPK

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
449811-01-2

>  <URL> (1,013)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/08142017482D

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3300

>  <Formula> (1,014)
C15H20O2

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232.3181

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S8318

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Alantolactone

>  <Synonyms> (1,014)
helenin, helenine, Eupatal

>  <Target> (1,014)
Others

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Free Base

>  <CAS> (1,014)
546-43-0

>  <URL> (1,014)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/08142017482D

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3302

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C14H14N4O3

>  <MolWeight> (1,015)
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S8320

>  <Name> (1,015)
SKL2001

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Wnt/beta-catenin

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
909089-13-0

>  <URL> (1,015)
http://www.selleckchem.com/products/skl2001.html

$$$$
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csChFnd80/08142017482D

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  9 22  1  0  0  0  0
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 26  9  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
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 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (1,016)
3304

>  <Formula> (1,016)
C29H32F3N5O3

>  <MolWeight> (1,016)
555.5912896

>  <Cat> (1,016)
S7833

>  <Name> (1,016)
OICR-9429

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Histone Methyltransferase

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
1801787-56-3

>  <URL> (1,016)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
CPI-1205.cdx
csChFnd80/08142017482D

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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,017)
3308

>  <Formula> (1,017)
C27H33F3N4O3

>  <MolWeight> (1,017)
518.5711296

>  <Cat> (1,017)
S8353

>  <Name> (1,017)
CPI-1205

>  <Synonyms> (1,017)
CPI 1205, CPI1205

>  <Target> (1,017)
Histone Methyltransferase

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
1621862-70-1

>  <URL> (1,017)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
GSK269962.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,018)
3312

>  <Formula> (1,018)
C29H31ClN8O5

>  <MolWeight> (1,018)
607.06004

>  <Cat> (1,018)
S7687

>  <Name> (1,018)
GSK269962 HCl

>  <Synonyms> (1,018)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (1,018)
ROCK

>  <Form> (1,018)
hydrochloride

>  <CAS> (1,018)
850664-21-0(free base)

>  <URL> (1,018)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,019)
3313

>  <Formula> (1,019)
C16H14BrNO5S

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412.25506

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S8228

>  <Name> (1,019)
NT157

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
IGF-1R

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
1384426-12-3

>  <URL> (1,019)
http://www.selleckchem.com/products/nt157.html

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

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M  END
>  <Mol_ID> (1,020)
3316

>  <Formula> (1,020)
C13H12N4S

>  <MolWeight> (1,020)
256.32618

>  <Cat> (1,020)
S8376

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Rbin-1

>  <Synonyms> (1,020)
ribozinoindole-1

>  <Target> (1,020)
DNA/RNA Synthesis

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
328023-11-6

>  <URL> (1,020)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,021)
3319

>  <Formula> (1,021)
C14H24Cl2N4O2

>  <MolWeight> (1,021)
351.27196

>  <Cat> (1,021)
S8370

>  <Name> (1,021)
BGP-15 2HCl

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
PARP

>  <Form> (1,021)
dihydrochloride

>  <CAS> (1,021)
66611-37-8

>  <URL> (1,021)
http://www.selleckchem.com/products/bgp-15.html

$$$$
GDC-0084.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,022)
3324

>  <Formula> (1,022)
C18H22N8O2

>  <MolWeight> (1,022)
382.41968

>  <Cat> (1,022)
S8163

>  <Name> (1,022)
GDC-0084

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
PI3K

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
1382979-44-3

>  <URL> (1,022)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,023)
3326

>  <Formula> (1,023)
C19H31N3O6

>  <MolWeight> (1,023)
397.46594

>  <Cat> (1,023)
S7420

>  <Name> (1,023)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,023)
Cathepsin B Inhibitor IV

>  <Target> (1,023)
Cysteine Protease

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
147859-80-1

>  <URL> (1,023)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
UNC3866.cdx
csChFnd80/08142017482D

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Histone Methyltransferase

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1872382-47-2

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http://www.selleckchem.com/products/unc3866.html

$$$$
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csChFnd80/08142017482D

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Transferase

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sodium salt

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828934-41-4

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DNA-PK

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1228013-15-7

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$$$$
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mTOR

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1429639-50-8

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Apoptozole

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Apoptosis Activator VII

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HSP

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Free Base

>  <CAS> (1,028)
1054543-47-3

>  <URL> (1,028)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,029)
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>  <Formula> (1,029)
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>  <Name> (1,029)
XMU-MP-1

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Hippo pathway

>  <Form> (1,029)
Free Base

>  <URL> (1,029)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,030)
3339

>  <Formula> (1,030)
C16H18Cl2N4O

>  <MolWeight> (1,030)
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>  <Cat> (1,030)
S7935

>  <Name> (1,030)
Y-39983 HCl

>  <Synonyms> (1,030)
Y-33075 HCl

>  <Target> (1,030)
ROCK

>  <Form> (1,030)
dihydrochloride

>  <CAS> (1,030)
173897-44-4

>  <URL> (1,030)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/08142017482D

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>  <Name> (1,031)
APR-246 (PRIMA-1MET)

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
p53

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Free Base

>  <CAS> (1,031)
5291-32-7

>  <URL> (1,031)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,032)
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MS049

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Histone Methyltransferase

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dihydrochloride

>  <CAS> (1,032)
1502816-23-0(free base)

>  <URL> (1,032)
http://www.selleckchem.com/products/ms049.html

$$$$
CeMMEC1.cdx
csChFnd80/08142017482D

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S8328

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CeMMEC1 HCl

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
DNA/RNA Synthesis

>  <Form> (1,033)
hydrochloride

>  <CAS> (1,033)
440662-09-9(free base)

>  <URL> (1,033)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/08142017482D

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3343

>  <Formula> (1,034)
C21H20N2O3S

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380.4601

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S8448

>  <Name> (1,034)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
ROCK

>  <Form> (1,034)
Free Base

>  <CAS> (1,034)
557782-81-7

>  <URL> (1,034)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,035)
3345

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>  <Synonyms> (1,035)
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BACE

>  <Form> (1,035)
Free Base

>  <CAS> (1,035)
1383982-64-6

>  <URL> (1,035)
http://www.selleckchem.com/products/azd3293-ly3314814.html

$$$$
SRT2183.cdx
csChFnd80/08142017482D

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>  <Name> (1,036)
SRT2183

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Sirtuin

>  <Form> (1,036)
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>  <CAS> (1,036)
1001908-89-9

>  <URL> (1,036)
http://www.selleckchem.com/products/srt2183.html

$$$$
UNC0638.cdx
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UNC0638

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Histone Methyltransferase

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1255580-76-7

>  <URL> (1,037)
http://www.selleckchem.com/products/unc0638.html

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Nemiralisib

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PI3K

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Free Base

>  <CAS> (1,038)
1254036-71-9

>  <URL> (1,038)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
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csChFnd80/08142017482D

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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

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24276-84-4

>  <URL> (1,039)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

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LY3039478

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Gamma-secretase

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Free Base

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1421438-81-4

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http://www.selleckchem.com/products/ly3039478.html

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M  END
>  <Mol_ID> (1,041)
3355

>  <Formula> (1,041)
C25H40Cl2N4O3

>  <MolWeight> (1,041)
515.5161

>  <Cat> (1,041)
S7820

>  <Name> (1,041)
EPZ020411 2HCl

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Histone Methyltransferase

>  <Form> (1,041)
dihydrochloride

>  <CAS> (1,041)
1700663-41-7(free base)

>  <URL> (1,041)
http://www.selleckchem.com/products/epz020411.html

$$$$
GSK583.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,042)
3359

>  <Formula> (1,042)
C20H19FN4O2S

>  <MolWeight> (1,042)
398.4538632

>  <Cat> (1,042)
S8261

>  <Name> (1,042)
GSK583

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
NF-¦ÊB

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
1346547-00-9

>  <URL> (1,042)
http://www.selleckchem.com/products/gsk583.html

$$$$
ARQ 092.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,043)
3362

>  <Formula> (1,043)
C27H25ClN6

>  <MolWeight> (1,043)
468.9806

>  <Cat> (1,043)
S8339

>  <Name> (1,043)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,043)
Miransertib

>  <Target> (1,043)
Akt

>  <Form> (1,043)
hydrochloride

>  <CAS> (1,043)
1313883-00-9

>  <URL> (1,043)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,044)
3364

>  <Formula> (1,044)
C21H25N7O

>  <MolWeight> (1,044)
391.4695

>  <Cat> (1,044)
S8456

>  <Name> (1,044)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
PI3K

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
1383716-46-8

>  <URL> (1,044)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/08142017482D

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1334493-07-0

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HIF

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170632-47-0

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Immunology & Inflammation related

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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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1140964-99-3

>  <URL> (1,059)
http://www.selleckchem.com/products/e7449.html

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1532533-67-7

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1290541-46-6

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http://www.selleckchem.com/products/b02.html

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FGFR

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192705-79-6

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Wnt/beta-catenin

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664969-54-4

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1262417-51-5

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1879887-96-3

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1821908-48-8

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N/A

>  <Target> (1,090)
Autophagy

>  <Form> (1,090)
Trihydrochloride

>  <CAS> (1,090)
1391426-24-6

>  <URL> (1,090)
http://www.selleckchem.com/products/lys05.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/08142017482D

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3463

>  <Formula> (1,091)
C22H28O7

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404.45352

>  <Cat> (1,091)
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>  <Name> (1,091)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
hSGLT2

>  <Form> (1,091)
hydrate 

>  <CAS> (1,091)
1201913-82-7

>  <URL> (1,091)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/08142017482D

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3465

>  <Formula> (1,092)
C19H17N5O3

>  <MolWeight> (1,092)
363.36998

>  <Cat> (1,092)
S8581

>  <Name> (1,092)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
PI3K¦Á 

>  <Form> (1,092)
Free base

>  <CAS> (1,092)
1268454-23-4

>  <URL> (1,092)
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
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>  <Mol_ID> (1,093)
3467

>  <Formula> (1,093)
C2HCl2NaO2

>  <MolWeight> (1,093)
150.92391

>  <Cat> (1,093)
S8615

>  <Name> (1,093)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,093)
bichloroacetic acid, BCA

>  <Target> (1,093)
PDK

>  <Form> (1,093)
sodium salt

>  <CAS> (1,093)
2156-56-1

>  <URL> (1,093)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/08142017482D

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3469

>  <Formula> (1,094)
C15H14Cl3N3O4

>  <MolWeight> (1,094)
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>  <Cat> (1,094)
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>  <Name> (1,094)
HJC0152

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
STAT3

>  <Form> (1,094)
hydrochloride

>  <CAS> (1,094)
1420290-99-8

>  <URL> (1,094)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/08142017482D

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1859141-26-6

>  <URL> (1,100)
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LY3214996.cdx
csChFnd80/08142017482D

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ERK1,ERK2

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free base

>  <CAS> (1,101)
1951483-29-6

>  <URL> (1,101)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,102)
3491

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>  <Synonyms> (1,102)
N/A

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iNOS

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sulfate

>  <CAS> (1,102)
867-44-7

>  <URL> (1,102)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08142017482D

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3492

>  <Formula> (1,103)
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>  <Cat> (1,103)
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>  <Name> (1,103)
ACSS2 inhibitor

>  <Synonyms> (1,103)
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ACSS2

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free base

>  <CAS> (1,103)
508186-14-9

>  <URL> (1,103)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/08142017482D

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phosphotase

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13408-09-8

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$$$$
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csChFnd80/08142017482D

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AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

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1467057-23-3

>  <URL> (1,105)
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Others

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154-93-8

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ULK1

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dihydrochloride

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2088939-99-3(free base)

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1243245-18-2

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p53 mutants

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1039455-84-9

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M  END
>  <Mol_ID> (1,118)
3535

>  <Formula> (1,118)
C31H52O3

>  <MolWeight> (1,118)
472.74278

>  <Cat> (1,118)
S3681

>  <Name> (1,118)
Vitamin E Acetate

>  <Synonyms> (1,118)
Tocopherol acetate

>  <Target> (1,118)
Others

>  <Form> (1,118)
free base

>  <CAS> (1,118)
58-95-7

>  <URL> (1,118)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/08142017482D

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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,119)
3541

>  <Formula> (1,119)
C7H14N2O3

>  <MolWeight> (1,119)
174.19766

>  <Cat> (1,119)
S3852

>  <Name> (1,119)
L-Theanine

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Others

>  <Form> (1,119)
free base

>  <CAS> (1,119)
3081-61-6

>  <URL> (1,119)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,120)
3543

>  <Formula> (1,120)
C38H44N2O6

>  <MolWeight> (1,120)
624.76576

>  <Cat> (1,120)
S5144

>  <Name> (1,120)
Neferine

>  <Synonyms> (1,120)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,120)
Others

>  <Form> (1,120)
free base

>  <CAS> (1,120)
2292-16-2

>  <URL> (1,120)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/08142017482D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,121)
3547

>  <Formula> (1,121)
C10H14O

>  <MolWeight> (1,121)
150.21756

>  <Cat> (1,121)
S5157

>  <Name> (1,121)
Thymol

>  <Synonyms> (1,121)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,121)
Others

>  <Form> (1,121)
free base

>  <CAS> (1,121)
89-83-8

>  <URL> (1,121)
http://www.selleckchem.com/products/thymol.html

$$$$
CA3.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,122)
3551

>  <Formula> (1,122)
C23H27N3O5S2

>  <MolWeight> (1,122)
489.60758

>  <Cat> (1,122)
S8661

>  <Name> (1,122)
CA3

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
YAP/TEAD interaction

>  <Form> (1,122)
free base

>  <CAS> (1,122)
300802-28-2

>  <URL> (1,122)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,123)
3552

>  <Formula> (1,123)
C19H12F5N5

>  <MolWeight> (1,123)
405.324096

>  <Cat> (1,123)
S8662

>  <Name> (1,123)
PTC-028

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
BMI-1

>  <Form> (1,123)
free base

>  <CAS> (1,123)
1782970-28-8

>  <URL> (1,123)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/08142017482D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,124)
3558

>  <Formula> (1,124)
C6H11NO2S

>  <MolWeight> (1,124)
161.22204

>  <Cat> (1,124)
S4791

>  <Name> (1,124)
S-allyl-L-cysteine

>  <Synonyms> (1,124)
S-Allylcysteine

>  <Target> (1,124)
Others

>  <Form> (1,124)
free base

>  <CAS> (1,124)
21593-77-1

>  <URL> (1,124)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/08142017482D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.7641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,125)
3561

>  <Formula> (1,125)
C6H7NaO6

>  <MolWeight> (1,125)
198.10595

>  <Cat> (1,125)
S5133

>  <Name> (1,125)
Sodium erythorbate

>  <Synonyms> (1,125)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (1,125)
Others

>  <Form> (1,125)
sodium salt

>  <CAS> (1,125)
6381-77-7

>  <URL> (1,125)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/08142017482D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,126)
3563

>  <Formula> (1,126)
C4H9NO2S

>  <MolWeight> (1,126)
135.18476

>  <Cat> (1,126)
S4786

>  <Name> (1,126)
S-Methyl-L-cysteine

>  <Synonyms> (1,126)
 S-Methylcysteine

>  <Target> (1,126)
Others

>  <Form> (1,126)
free base

>  <CAS> (1,126)
1187-84-4

>  <URL> (1,126)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/08142017482D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.5072    9.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,127)
3566

>  <Formula> (1,127)
C17H18N4O4

>  <MolWeight> (1,127)
342.34922

>  <Cat> (1,127)
S8479

>  <Name> (1,127)
LLY-283

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
PRMT5

>  <Form> (1,127)
free base

>  <CAS> (1,127)
2040291-27-6

>  <URL> (1,127)
http://www.selleckchem.com/products/lly-283.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/08142017482D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
3572

>  <Formula> (1,128)
C6H6O4

>  <MolWeight> (1,128)
142.10944

>  <Cat> (1,128)
S5174

>  <Name> (1,128)
Kojic acid

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Tyrosinase

>  <Form> (1,128)
free base

>  <CAS> (1,128)
501-30-4

>  <URL> (1,128)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/08142017482D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,129)
3576

>  <Formula> (1,129)
C22H20N2O4

>  <MolWeight> (1,129)
376.4052

>  <Cat> (1,129)
S5111

>  <Name> (1,129)
7-Ethylcamptothecin

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
Others

>  <Form> (1,129)
free base

>  <CAS> (1,129)
78287-27-1

>  <URL> (1,129)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/08142017482D

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    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,130)
3579

>  <Formula> (1,130)
C6H6Na3O9P

>  <MolWeight> (1,130)
322.049511

>  <Cat> (1,130)
S5115

>  <Name> (1,130)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,130)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,130)
Others

>  <Form> (1,130)
sodium salt

>  <CAS> (1,130)
66170-10-3

>  <URL> (1,130)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,131)
3580

>  <Formula> (1,131)
C33H36N4O6

>  <MolWeight> (1,131)
584.66214

>  <Cat> (1,131)
S5116

>  <Name> (1,131)
Bilibubin

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Others

>  <Form> (1,131)
free base

>  <CAS> (1,131)
635-65-4

>  <URL> (1,131)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/08142017482D

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M  END
>  <Mol_ID> (1,132)
3582

>  <Formula> (1,132)
C15H19N5O

>  <MolWeight> (1,132)
285.34426

>  <Cat> (1,132)
S8538

>  <Name> (1,132)
PF-06651600

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
JAK3 

>  <Form> (1,132)
free base

>  <CAS> (1,132)
1792180-81-4

>  <URL> (1,132)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,133)
3583

>  <Formula> (1,133)
C10H12O5

>  <MolWeight> (1,133)
212.19928

>  <Cat> (1,133)
S5113

>  <Name> (1,133)
Propyl gallate

>  <Synonyms> (1,133)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,133)
Others

>  <Form> (1,133)
free base

>  <CAS> (1,133)
121-79-9

>  <URL> (1,133)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
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Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

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free base

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564-25-0

>  <URL> (1,134)
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csChFnd80/08142017482D

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N/A

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G9a,GLP

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free base

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1481677-78-4

>  <URL> (1,135)
http://www.selleckchem.com/products/unc0642.html

$$$$
NGP 555.cdx
csChFnd80/08142017482D

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¦Ã-secretase

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free base

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1304630-27-0

>  <URL> (1,136)
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M  END
>  <Mol_ID> (1,137)
3603

>  <Formula> (1,137)
C25H39NO3

>  <MolWeight> (1,137)
401.58206

>  <Cat> (1,137)
S4930

>  <Name> (1,137)
Cetilistat

>  <Synonyms> (1,137)
ATL962

>  <Target> (1,137)
pancreatic lipase

>  <Form> (1,137)
free base

>  <CAS> (1,137)
282526-98-1

>  <URL> (1,137)
http://www.selleckchem.com/products/cetilistat.html

$$$$
JQ-EZ-05 (JQEZ5).cdx
csChFnd80/08142017482D

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>  <Mol_ID> (1,138)
3604

>  <Formula> (1,138)
C30H38N8O2

>  <MolWeight> (1,138)
542.67512

>  <Cat> (1,138)
S8607

>  <Name> (1,138)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
EZH1,EZH2

>  <Form> (1,138)
free base

>  <CAS> (1,138)
1913252-04-6

>  <URL> (1,138)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,139)
3608

>  <Formula> (1,139)
C15H10O5

>  <MolWeight> (1,139)
270.2369

>  <Cat> (1,139)
S8696

>  <Name> (1,139)
2-D08
2-D08

>  <Synonyms> (1,139)
2',3',4'-trihydroxy flavone

>  <Target> (1,139)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,139)
free base

>  <CAS> (1,139)
144707-18-6

>  <URL> (1,139)
http://selleckchem.com/products/2-d08.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,140)
3616

>  <Formula> (1,140)
C25H27N5O10

>  <MolWeight> (1,140)
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>  <Cat> (1,140)
S5059

>  <Name> (1,140)
Pixantrone Maleate

>  <Synonyms> (1,140)
BBR-2778

>  <Target> (1,140)
Topoisomerase

>  <Form> (1,140)
dimaleate

>  <CAS> (1,140)
144675-97-8

>  <URL> (1,140)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
IWP-O1.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,141)
3641

>  <Formula> (1,141)
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>  <MolWeight> (1,141)
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>  <Cat> (1,141)
S8645

>  <Name> (1,141)
IWP-O1

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Wnt/beta-catenin

>  <Form> (1,141)
free base

>  <CAS> (1,141)
2074607-48-8

>  <URL> (1,141)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,142)
3647

>  <Formula> (1,142)
C40H52Cl2N8O6

>  <MolWeight> (1,142)
811.79688

>  <Cat> (1,142)
S5062

>  <Name> (1,142)
Daclatasvir Digydrochloride

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
HCV Protease

>  <Form> (1,142)
dihydrochloride 

>  <CAS> (1,142)
1009119-65-6

>  <URL> (1,142)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,143)
3652

>  <Formula> (1,143)
C16H15F6N5O

>  <MolWeight> (1,143)
407.3136192

>  <Cat> (1,143)
S5079

>  <Name> (1,143)
Sitagliptin

>  <Synonyms> (1,143)
MK-0431

>  <Target> (1,143)
DPP-4

>  <Form> (1,143)
free base

>  <CAS> (1,143)
486460-32-6

>  <URL> (1,143)
http://selleckchem.com/products/sitagliptin.html

$$$$
SNS-314.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,144)
3669

>  <Formula> (1,144)
C18H15ClN6OS2

>  <MolWeight> (1,144)
430.9343

>  <Cat> (1,144)
S8699

>  <Name> (1,144)
SNS-314 Mesylate

>  <Synonyms> (1,144)
N/A

>  <Target> (1,144)
Aurora Kinase

>  <CAS> (1,144)
1057249-41-8

>  <URL> (1,144)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/08142017492D

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C30H50

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free base

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 111-02-4

>  <URL> (1,145)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/08142017492D

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free base

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4602-84-0

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

$$$$
S4957 Linalool.cdx
csChFnd80/08142017492D

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free base

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78-70-6

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

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/08142017492D

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C5H16N4O4S

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Agmatine sulfate

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N/A

>  <Target> (1,148)
NOS

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2482-00-0

>  <URL> (1,148)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/08142017492D

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1639417-53-0

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$$$$
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STAT

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free base

>  <CAS> (1,150)
919486-40-1

>  <URL> (1,150)
http://selleckchem.com/products/as1517499.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/08142017492D

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2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (1,151)
2'-deoxy-2'-fluoro-2'-C-methyluridine

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HCV Protease

>  <Form> (1,151)
free base

>  <CAS> (1,151)
863329-66-2

>  <URL> (1,151)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/08142017492D

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>  <Cat> (1,152)
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>  <Name> (1,152)
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>  <Synonyms> (1,152)
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>  <Target> (1,152)
HCV Protease

>  <Form> (1,152)
free base

>  <CAS> (1,152)
1258226-87-7

>  <URL> (1,152)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
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csChFnd80/08142017492D

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 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> (1,153)
3714

>  <Formula> (1,153)
C40H43N7O7S

>  <MolWeight> (1,153)
765.87712

>  <Cat> (1,153)
S5404

>  <Name> (1,153)
Paritaprevir(ABT-450)

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
HCV Protease

>  <Form> (1,153)
free base

>  <CAS> (1,153)
1216941-48-8

>  <URL> (1,153)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/08142017492D

 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> (1,154)
3732

>  <Formula> (1,154)
C9H14N4O3

>  <MolWeight> (1,154)
226.23246

>  <Cat> (1,154)
S5226

>  <Name> (1,154)
L-carnosine

>  <Synonyms> (1,154)
Karnozin

>  <Target> (1,154)
Others

>  <Form> (1,154)
free base

>  <CAS> (1,154)
305-84-0

>  <URL> (1,154)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/08142017492D

 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> (1,155)
3743

>  <Formula> (1,155)
C10H16N5O8P

>  <MolWeight> (1,155)
365.236501

>  <Cat> (1,155)
S5284

>  <Name> (1,155)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,155)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,155)
AMPK

>  <Form> (1,155)
hydrate 

>  <CAS> (1,155)
18422-05-4

>  <URL> (1,155)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/08142017492D

 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> (1,156)
3747

>  <Formula> (1,156)
C13H8O4

>  <MolWeight> (1,156)
228.20022

>  <Cat> (1,156)
S5312

>  <Synonyms> (1,156)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,156)
Autophagy

>  <Form> (1,156)
free base

>  <CAS> (1,156)
1143-70-0

>  <URL> (1,156)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/08142017492D

 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> (1,157)
3748

>  <Formula> (1,157)
C15H9NO2

>  <MolWeight> (1,157)
235.23746

>  <Cat> (1,157)
S5315

>  <Name> (1,157)
PRT4165

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
E3 Ligase ,BMI-1

>  <Form> (1,157)
free base

>  <CAS> (1,157)
31083-55-3

>  <URL> (1,157)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/08142017492D

 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
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   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
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   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
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    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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 10  8  1  0  0  0  0
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>  <Mol_ID> (1,158)
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S5402

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
HCV Protease

>  <Form> (1,158)
free base

>  <CAS> (1,158)
1132935-63-7

>  <URL> (1,158)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,159)
3756

>  <Formula> (1,159)
C12H22ClN

>  <MolWeight> (1,159)
215.76278

>  <Cat> (1,159)
S5484

>  <Name> (1,159)
Rimantadine Hydrochloride

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
DNA/RNA Synthesis

>  <Form> (1,159)
hydrochloride 

>  <CAS> (1,159)
1501-84-4

>  <URL> (1,159)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5313 SC66.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,160)
3764

>  <Formula> (1,160)
C18H16N2O

>  <MolWeight> (1,160)
276.33244

>  <Cat> (1,160)
S5313

>  <Name> (1,160)
SC66

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
Akt

>  <Form> (1,160)
free base

>  <CAS> (1,160)
871361-88-5

>  <URL> (1,160)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,161)
3765

>  <Formula> (1,161)
C15H24O2

>  <MolWeight> (1,161)
236.34986

>  <Cat> (1,161)
S5314

>  <Name> (1,161)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Others

>  <CAS> (1,161)
148081-72-5

>  <URL> (1,161)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5318 Acacetin.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,162)
3768

>  <Formula> (1,162)
C16H12O5

>  <MolWeight> (1,162)
284.26348

>  <Cat> (1,162)
S5318

>  <Name> (1,162)
Acacetin

>  <Synonyms> (1,162)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,162)
Immunology & Inflammation related

>  <Form> (1,162)
free base

>  <CAS> (1,162)
480-44-4

>  <URL> (1,162)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,163)
3770

>  <Formula> (1,163)
C27H32FN5O2

>  <MolWeight> (1,163)
477.5736832

>  <Cat> (1,163)
S8680

>  <Name> (1,163)
AZD1390

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
ATM/ATR

>  <Form> (1,163)
free base

>  <CAS> (1,163)
2089288-03-7

>  <URL> (1,163)
http://selleckchem.com/products/azd1390.html

$$$$
S5250 Darunavir.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,164)
3775

>  <Formula> (1,164)
C27H37N3O7S

>  <MolWeight> (1,164)
547.66358

>  <Cat> (1,164)
S5250

>  <Name> (1,164)
Darunavir

>  <Synonyms> (1,164)
TMC114

>  <Target> (1,164)
HIV Protease

>  <Form> (1,164)
free base

>  <CAS> (1,164)
206361-99-1

>  <URL> (1,164)
http://selleckchem.com/products/darunavir.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,165)
3784

>  <Formula> (1,165)
C9H14Cl2N6O2

>  <MolWeight> (1,165)
309.15246

>  <Cat> (1,165)
S5293

>  <Name> (1,165)
Nimustine Hydrochloride

>  <Synonyms> (1,165)
Nidran hydrochloride

>  <Target> (1,165)
DNA/RNA Synthesis

>  <Form> (1,165)
hydrochloride

>  <CAS> (1,165)
55661-38-6

>  <URL> (1,165)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,166)
3788

>  <Formula> (1,166)
C10H15N5O5

>  <MolWeight> (1,166)
285.2566

>  <Cat> (1,166)
S5297

>  <Name> (1,166)
Vidarabine monohydrate

>  <Synonyms> (1,166)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,166)
DNA/RNA Synthesis

>  <Form> (1,166)
hydrate 

>  <CAS> (1,166)
24356-66-9

>  <URL> (1,166)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,167)
3801

>  <Formula> (1,167)
C15H26O

>  <MolWeight> (1,167)
222.36634

>  <Cat> (1,167)
S5345

>  <Name> (1,167)
Nerolidol

>  <Synonyms> (1,167)
Peruviol

>  <Target> (1,167)
Others

>  <Form> (1,167)
free base

>  <CAS> (1,167)
7212-44-4

>  <URL> (1,167)
http://selleckchem.com/products/nerolidol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,168)
3821

>  <Formula> (1,168)
C9H10N2O

>  <MolWeight> (1,168)
162.1885

>  <Cat> (1,168)
S5520

>  <Name> (1,168)
Phenidone

>  <Synonyms> (1,168)
1-phenyl-3-pyrazolidinone

>  <Target> (1,168)
COX,Lipoxygenase

>  <Form> (1,168)
free base

>  <CAS> (1,168)
92-43-3

>  <URL> (1,168)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,169)
3822

>  <Formula> (1,169)
C14H18N2O

>  <MolWeight> (1,169)
230.30552

>  <Cat> (1,169)
S8642

>  <Name> (1,169)
GSK'963

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
NF-¦ÊB,TNF-alpha

>  <Form> (1,169)
free base

>  <CAS> (1,169)
2049868-46-2

>  <URL> (1,169)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/08142017492D

 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
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M  END
>  <Mol_ID> (1,170)
3823

>  <Formula> (1,170)
C6H4K2NO8V

>  <MolWeight> (1,170)
347.23596

>  <Cat> (1,170)
S8651

>  <Name> (1,170)
bpV (HOpic)

>  <Synonyms> (1,170)
Bisperoxovanadium(HOpic)

>  <Target> (1,170)
PTEN

>  <Form> (1,170)
potassium 

>  <CAS> (1,170)
722494-26-0

>  <URL> (1,170)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/08142017492D

 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
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M  END
>  <Mol_ID> (1,171)
3829

>  <Formula> (1,171)
C6H5ClN2O4S

>  <MolWeight> (1,171)
236.6329

>  <Cat> (1,171)
S8728

>  <Name> (1,171)
PK11007

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
p53

>  <Form> (1,171)
free base

>  <CAS> (1,171)
38275-34-2

>  <URL> (1,171)
http://selleckchem.com/products/pk11007.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/08142017492D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,172)
3879

>  <Formula> (1,172)
C9H14N3O8P

>  <MolWeight> (1,172)
323.196521

>  <Cat> (1,172)
S5374

>  <Name> (1,172)
5'-Cytidylic acid

>  <Synonyms> (1,172)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,172)
DNA/RNA Synthesis

>  <Form> (1,172)
free base

>  <CAS> (1,172)
63-37-6 

>  <URL> (1,172)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/08142017492D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    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
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
3885

>  <Formula> (1,173)
C15H10O3

>  <MolWeight> (1,173)
238.2381

>  <Cat> (1,173)
S5380

>  <Name> (1,173)
7-Hydroxyflavone

>  <Synonyms> (1,173)
N/A

>  <Form> (1,173)
free base

>  <CAS> (1,173)
6665-86-7 

>  <URL> (1,173)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/08142017492D

 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
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M  END
>  <Mol_ID> (1,174)
3889

>  <Formula> (1,174)
C9H12N2Na3O15P3

>  <MolWeight> (1,174)
550.086573

>  <Cat> (1,174)
S5384

>  <Name> (1,174)
UTP, Trisodium Salt

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
DNA/RNA Synthesis

>  <Form> (1,174)
Trisodium salt

>  <CAS> (1,174)
19817-92-6 

>  <URL> (1,174)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/08142017492D

 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
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    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
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
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  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> (1,175)
3900

>  <Formula> (1,175)
C8H8O3

>  <MolWeight> (1,175)
152.14732

>  <Cat> (1,175)
S5425

>  <Name> (1,175)
Phenylglyoxal hydrate

>  <Synonyms> (1,175)
1-Phenylethanedione hydrate

>  <Target> (1,175)
Dehydrogenase

>  <Form> (1,175)
free base

>  <CAS> (1,175)
1075-06-5

>  <URL> (1,175)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/08142017492D

 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> (1,176)
3912

>  <Formula> (1,176)
C12H9ClO2S

>  <MolWeight> (1,176)
252.71666

>  <Cat> (1,176)
S5438

>  <Name> (1,176)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (1,176)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (1,176)
HDAC

>  <Form> (1,176)
free base

>  <CAS> (1,176)
1623-93-4

>  <URL> (1,176)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/08142017492D

 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> (1,177)
3913

>  <Formula> (1,177)
C8H6BrN

>  <MolWeight> (1,177)
196.04394

>  <Cat> (1,177)
S5439

>  <Name> (1,177)
5-Bromoindole

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
GSK-3

>  <Form> (1,177)
free base

>  <CAS> (1,177)
10075-50-0

>  <URL> (1,177)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/08142017492D

 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> (1,178)
3914

>  <Formula> (1,178)
C20H19NO8S

>  <MolWeight> (1,178)
433.43176

>  <Cat> (1,178)
S5440

>  <Name> (1,178)
Berberine Sulfate

>  <Synonyms> (1,178)
Umbellatine Sulfate

>  <Target> (1,178)
Anti-infection

>  <Form> (1,178)
sulfate 

>  <CAS> (1,178)
633-66-9

>  <URL> (1,178)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/08142017492D

 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> (1,179)
3917

>  <Formula> (1,179)
C21H16N2O9S2

>  <MolWeight> (1,179)
504.48974

>  <Cat> (1,179)
S5445

>  <Name> (1,179)
AMI-1, free acid

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Histone Methyltransferase

>  <Form> (1,179)
free base

>  <CAS> (1,179)
134-47-4

>  <URL> (1,179)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/08142017492D

 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> (1,180)
3918

>  <Formula> (1,180)
C11H12O4

>  <MolWeight> (1,180)
208.21058

>  <Cat> (1,180)
S5451

>  <Name> (1,180)
Ferulic acid methyl ester

>  <Synonyms> (1,180)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,180)
Immunology & Inflammation related

>  <Form> (1,180)
free base

>  <CAS> (1,180)
149567

>  <URL> (1,180)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/08142017492D

 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
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M  END
>  <Mol_ID> (1,181)
3920

>  <Formula> (1,181)
C21H20O12

>  <MolWeight> (1,181)
464.3763

>  <Cat> (1,181)
S5453

>  <Name> (1,181)
Hyperoside

>  <Synonyms> (1,181)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,181)
Others

>  <Form> (1,181)
free base

>  <CAS> (1,181)
482-36-0

>  <URL> (1,181)
http://selleckchem.com/products/hyperoside.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,182)
3924

>  <Formula> (1,182)
C22H26O11

>  <MolWeight> (1,182)
466.43524

>  <Cat> (1,182)
S5457

>  <Name> (1,182)
Curculigoside

>  <Synonyms> (1,182)
Curculigoside A

>  <Target> (1,182)
Immunology & Inflammation related

>  <Form> (1,182)
free base

>  <CAS> (1,182)
85643-19-2

>  <URL> (1,182)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,183)
3925

>  <Formula> (1,183)
C29H36O15

>  <MolWeight> (1,183)
624.58714

>  <Cat> (1,183)
S5458

>  <Name> (1,183)
Verbascoside

>  <Synonyms> (1,183)
Acteoside, Kusaginin

>  <Target> (1,183)
Immunology & Inflammation related

>  <Form> (1,183)
free base

>  <CAS> (1,183)
61276-17-3

>  <URL> (1,183)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/08142017492D

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 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> (1,184)
3927

>  <Formula> (1,184)
C27H30O14

>  <MolWeight> (1,184)
578.5187

>  <Cat> (1,184)
S5460

>  <Name> (1,184)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (1,184)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (1,184)
Others

>  <Form> (1,184)
free base

>  <CAS> (1,184)
64820-99-1

>  <URL> (1,184)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/08142017492D

 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
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    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
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   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  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> (1,185)
3931

>  <Formula> (1,185)
C20H16O5

>  <MolWeight> (1,185)
336.33804

>  <Cat> (1,185)
S5464

>  <Name> (1,185)
Psoralidin

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Estrogen/progestogen Receptor

>  <Form> (1,185)
free base

>  <CAS> (1,185)
18642-23-4

>  <URL> (1,185)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/08142017492D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,186)
3932

>  <Formula> (1,186)
C17H26O11

>  <MolWeight> (1,186)
406.38174

>  <Cat> (1,186)
S5465

>  <Name> (1,186)
Morroniside

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Others

>  <Form> (1,186)
free base

>  <CAS> (1,186)
25406-64-8

>  <URL> (1,186)
http://selleckchem.com/products/morroniside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/08142017492D

 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
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
3948

>  <Formula> (1,187)
C14H8O9

>  <MolWeight> (1,187)
320.20792

>  <Cat> (1,187)
S5516

>  <Name> (1,187)
Ellagic Acid hydrate

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
Casein Kinase

>  <Form> (1,187)
monohydrate 

>  <CAS> (1,187)
 314041-08-2

>  <URL> (1,187)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5529 Galangin.cdx
csChFnd80/08142017492D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
3958

>  <Formula> (1,188)
C15H10O5

>  <MolWeight> (1,188)
270.2369

>  <Cat> (1,188)
S5529

>  <Name> (1,188)
Galangin

>  <Synonyms> (1,188)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,188)
P450 (e.g. CYP17)

>  <Form> (1,188)
free base

>  <CAS> (1,188)
548-83-4

>  <URL> (1,188)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/08142017492D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
3965

>  <Formula> (1,189)
C3H7NO3

>  <MolWeight> (1,189)
105.09258

>  <Cat> (1,189)
S5545

>  <Name> (1,189)
DL-Serine

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
PKM

>  <CAS> (1,189)
302-84-1

>  <URL> (1,189)
http://selleckchem.com/products/dl-serine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/08142017492D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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S5582 Cytarabine hydrochloride.cdx
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903564-48-7

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M  END
>  <Mol_ID> (1,194)
4016

>  <Formula> (1,194)
C21H24O6

>  <MolWeight> (1,194)
372.41166

>  <Cat> (1,194)
S3917

>  <Name> (1,194)
Tetrahydrocurcumin

>  <Synonyms> (1,194)
Tetrahydrodiferuloylmethane

>  <Target> (1,194)
others

>  <CAS> (1,194)
36062-04-1

>  <URL> (1,194)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,195)
4017

>  <Formula> (1,195)
C20H18O6

>  <MolWeight> (1,195)
354.35332

>  <Cat> (1,195)
S3934

>  <Name> (1,195)
Acetyl Resveratrol

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
Sirt12

>  <Form> (1,195)
free base

>  <CAS> (1,195)
42206-94-0

>  <URL> (1,195)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,196)
4020

>  <Formula> (1,196)
C16H16O3

>  <MolWeight> (1,196)
256.29644

>  <Cat> (1,196)
S3937

>  <Name> (1,196)
Pterostilbene

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
autophagy

>  <Form> (1,196)
free base

>  <CAS> (1,196)
537-42-8

>  <URL> (1,196)
http://selleckchem.com/products/.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,197)
4042

>  <Formula> (1,197)
C14H19NO

>  <MolWeight> (1,197)
217.30676

>  <Cat> (1,197)
S5369

>  <Name> (1,197)
Ethoxyquin

>  <Form> (1,197)
free base

>  <CAS> (1,197)
91-53-2

$$$$
S5388 Betrixaban.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,198)
4044

>  <Formula> (1,198)
C23H22ClN5O3

>  <MolWeight> (1,198)
451.90548

>  <Cat> (1,198)
S5388

>  <Name> (1,198)
Betrixaban

>  <Synonyms> (1,198)
PRT054021

>  <Target> (1,198)
factor Xa(fXa)

>  <Form> (1,198)
free base

>  <CAS> (1,198)
330942-05-7

>  <URL> (1,198)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/08142017492D

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   20.9465    4.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    2.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7376    0.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9465    2.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 21 30  2  0  0  0  0
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 33 34  2  0  0  0  0
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 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
4045

>  <Formula> (1,199)
C27H26ClN5O7

>  <MolWeight> (1,199)
567.97764

>  <Cat> (1,199)
S5389

>  <Name> (1,199)
Betrixaban maleate

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
factor Xa?(fXa)

>  <Form> (1,199)
maleate

>  <CAS> (1,199)
936539-80-9

>  <URL> (1,199)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/08142017492D

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  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
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M  END
>  <Mol_ID> (1,200)
4055

>  <Formula> (1,200)
C42H68O13

>  <MolWeight> (1,200)
780.98152

>  <Cat> (1,200)
S5466

>  <Name> (1,200)
Saikosaponin A

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
NF-¦ÊB

>  <Form> (1,200)
free base

>  <CAS> (1,200)
20736-09-8

>  <URL> (1,200)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/08142017492D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
4058

>  <Formula> (1,201)
C10H7N3O4S

>  <MolWeight> (1,201)
265.24528

>  <Cat> (1,201)
S5394

>  <Name> (1,201)
 Tizoxanide

>  <Target> (1,201)
HCV Protease

>  <Form> (1,201)
free base

>  <CAS> (1,201)
173903-47-4

>  <URL> (1,201)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/08142017492D

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C44H44CaN2O8S4

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Zofenopril calcium

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calcium salt

>  <CAS> (1,202)
81938-43-4 

$$$$
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>  <Mol_ID> (1,203)
4076

>  <Formula> (1,203)
C32H31BrN2O2

>  <MolWeight> (1,203)
555.50474

>  <Cat> (1,203)
S5623

>  <Name> (1,203)
Bedaquiline

>  <Synonyms> (1,203)
TMC207; R207910

>  <Target> (1,203)
tuberculosis

>  <Form> (1,203)
free base

>  <CAS> (1,203)
843663-66-1

>  <URL> (1,203)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,204)
4086

>  <Formula> (1,204)
C9H10O5

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>  <Cat> (1,204)
S5550

>  <Name> (1,204)
Ethyl gallate

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N/A

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NF-¦ÊB

>  <CAS> (1,204)
831-61-8

>  <URL> (1,204)
http://selleckchem.com/products/.html

$$$$
Edoxaban.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,205)
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>  <Formula> (1,205)
C31H40ClN7O8S2

>  <MolWeight> (1,205)
738.2744

>  <Cat> (1,205)
S7280

>  <Name> (1,205)
Edoxaban

>  <Synonyms> (1,205)
DU-176b

>  <Target> (1,205)
Factor Xa

>  <Form> (1,205)
Tosylate hydrate

>  <CAS> (1,205)
1229194-11-9

>  <URL> (1,205)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/08142017492D

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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
4107

>  <Formula> (1,206)
C7H8O2

>  <MolWeight> (1,206)
124.13722

>  <Cat> (1,206)
S9329

>  <Name> (1,206)
Orcinol

>  <Target> (1,206)
Others

>  <CAS> (1,206)
504-15-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/08142017492D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,207)
4118

>  <Formula> (1,207)
C8H6N2O

>  <MolWeight> (1,207)
146.14604

>  <Cat> (1,207)
S9360

>  <Name> (1,207)
4-Hydroxyquinazoline

>  <Form> (1,207)
free base

>  <CAS> (1,207)
491-36-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/08142017492D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  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  8  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,208)
4129

>  <Formula> (1,208)
C15H24N2O2

>  <MolWeight> (1,208)
264.36326

>  <Cat> (1,208)
S9384

>  <Name> (1,208)
Sophocarpine Monohydrate

>  <Form> (1,208)
free base

>  <CAS> (1,208)
 145572-44-7

$$$$
S9397 Alliin.cdx
csChFnd80/08142017492D

 11 10  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7  9  1  6  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
4135

>  <Formula> (1,209)
C6H11NO3S

>  <MolWeight> (1,209)
177.22144

>  <Cat> (1,209)
S9397

>  <Name> (1,209)
Alliin

>  <CAS> (1,209)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/08142017492D

 67 72  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,210)
4137

>  <Formula> (1,210)
C41H32O26

>  <MolWeight> (1,210)
940.67718

>  <Cat> (1,210)
S9399

>  <Name> (1,210)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (1,210)
free base

>  <CAS> (1,210)
14937-32-7

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/08142017492D

 53 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,211)
4139

>  <Formula> (1,211)
C34H42O19

>  <MolWeight> (1,211)
754.68588

>  <Cat> (1,211)
S9401

>  <Name> (1,211)
 3,6'-Disinapoyl sucrose

>  <Form> (1,211)
free base

>  <CAS> (1,211)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,212)
4141

>  <Formula> (1,212)
C36H58O9

>  <MolWeight> (1,212)
634.84032

>  <Cat> (1,212)
S9403

>  <Name> (1,212)
Ecliptasaponin A

>  <Form> (1,212)
free base

>  <CAS> (1,212)
78285-90-2

$$$$
S9407 Angoroside C.cdx
csChFnd80/08142017492D

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$$$$
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$$$$
S9416 Triptonide.cdx
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S9417 Homoplantaginin.cdx
csChFnd80/08142017492D

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174972-79-3

$$$$
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604-80-8

$$$$
S9428 Brazilin.cdx
csChFnd80/08142017492D

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474-07-7

$$$$
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>  <Name> (1,220)
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free base

>  <CAS> (1,220)
22910-60-7

$$$$
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107912-97-0

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Immunology & Inflamm

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ethyl ester

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7362-39-2

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>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
E1 Activating

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
65836-72-8

>  <URL> (1,226)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,227)
4192

>  <Formula> (1,227)
C26H37N5O2

>  <MolWeight> (1,227)
451.60428

>  <Cat> (1,227)
S5842

>  <Name> (1,227)
Cabergoline

>  <Synonyms> (1,227)
FCE-21336

>  <Target> (1,227)
Dopamine Receptor

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
81409-90-7

>  <URL> (1,227)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/08142017492D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,228)
4213

>  <Formula> (1,228)
C6H6Br6

>  <MolWeight> (1,228)
557.53584

>  <Cat> (1,228)
S5902

>  <Name> (1,228)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,228)
NSC7908

>  <Target> (1,228)
JAK

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
1837-91-8

>  <URL> (1,228)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/08142017492D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,229)
4214

>  <Formula> (1,229)
C16H15N3O3

>  <MolWeight> (1,229)
297.3086

>  <Cat> (1,229)
S5903

>  <Name> (1,229)
JANEX-1

>  <Synonyms> (1,229)
WHI-P131

>  <Target> (1,229)
JAK

>  <Form> (1,229)
Free Base

>  <CAS> (1,229)
202475-60-3

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

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,230)
4215

>  <Formula> (1,230)
C16H13Br2N3O3

>  <MolWeight> (1,230)
455.10072

>  <Cat> (1,230)
S5904

>  <Name> (1,230)
WHI-P97

>  <Synonyms> (1,230)
N/A

>  <Target> (1,230)
JAK

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
211555-05-4

>  <URL> (1,230)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/08142017492D

 14 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,231)
4216

>  <Formula> (1,231)
C8H16N2O4

>  <MolWeight> (1,231)
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S5905

>  <Name> (1,231)
Suberohydroxamic acid

>  <Synonyms> (1,231)
suberic bishydroxamic acid

>  <Target> (1,231)
HDAC

>  <Form> (1,231)
Free Base

>  <CAS> (1,231)
38937-66-5

>  <URL> (1,231)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/08142017492D

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4222

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C21H16N2O2S

>  <MolWeight> (1,232)
360.42894

>  <Cat> (1,232)
S5913

>  <Name> (1,232)
Cambinol

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
TNF-alpha

>  <Form> (1,232)
Free Base

>  <CAS> (1,232)
14513-15-6

>  <URL> (1,232)
http://www.selleckchem.com/products/cambinol.html

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csChFnd80/08142017492D

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>  <Mol_ID> (1,233)
4223

>  <Formula> (1,233)
C19H21BrN2O3S

>  <MolWeight> (1,233)
437.35064

>  <Cat> (1,233)
S5914

>  <Name> (1,233)
AK 7

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
Sirtuin

>  <Form> (1,233)
Free Base

>  <CAS> (1,233)
420831-40-9

>  <URL> (1,233)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/08142017492D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,234)
4225

>  <Formula> (1,234)
C22H26N4O3

>  <MolWeight> (1,234)
394.46684

>  <Cat> (1,234)
S5916

>  <Name> (1,234)
GSK 5959

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Epigenetic Reader Do

>  <Form> (1,234)
Free Base

>  <CAS> (1,234)
901245-65-6

>  <URL> (1,234)
http://www.selleckchem.com/products/gsk-5959.html

$$$$

csChFnd80/08142017492D

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>  <Mol_ID> (1,235)
4226

>  <Formula> (1,235)
C22H23N5O2

>  <MolWeight> (1,235)
389.45032

>  <Cat> (1,235)
S5917

>  <Name> (1,235)
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>  <Synonyms> (1,235)
GLPG0778, GSK2586184

>  <Target> (1,235)
JAK

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
1206163-45-2

>  <URL> (1,235)
http://www.selleckchem.com/products/solcitinib.html

$$$$

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M  END
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N/A

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Sirtuin

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Free Base

>  <CAS> (1,236)
374922-43-7

>  <URL> (1,236)
http://www.selleckchem.com/products/cay10602.html

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csChFnd80/08142017492D

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4229

>  <Formula> (1,237)
C24H24N2O3

>  <MolWeight> (1,237)
388.45896

>  <Cat> (1,237)
S5920

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CA-5f

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N/A

>  <Target> (1,237)
Autophagy

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
1370032-19-1

>  <URL> (1,237)
http://www.selleckchem.com/products/ca-5f.html

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csChFnd80/08142017492D

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4235

>  <Formula> (1,238)
C15H22O

>  <MolWeight> (1,238)
218.33458

>  <Cat> (1,238)
S5928

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Zerumbone

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N/A

>  <Target> (1,238)
Others

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Free Base

>  <CAS> (1,238)
471-05-6

>  <URL> (1,238)
http://www.selleckchem.com/products/zerumbone.html

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csChFnd80/08142017492D

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4248

>  <Formula> (1,239)
C17H13ClNO5P

>  <MolWeight> (1,239)
377.715581

>  <Cat> (1,239)
S8409

>  <Name> (1,239)
KG-501 (2-naphthol-AS-E-phosphate)

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
Epigenetic Reader Do

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
18228-17-6

>  <URL> (1,239)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

$$$$

csChFnd80/08142017492D

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>  <Formula> (1,240)
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>  <MolWeight> (1,240)
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>  <Cat> (1,240)
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>  <Name> (1,240)
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>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
PI3K

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>  <CAS> (1,240)
1362850-20-1

>  <URL> (1,240)
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$$$$

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M  END
>  <Mol_ID> (1,241)
4252

>  <Formula> (1,241)
C16H15FN4O

>  <MolWeight> (1,241)
298.3149032

>  <Cat> (1,241)
S8592

>  <Name> (1,241)
Pamiparib (BGB-290)

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
PARP

>  <Form> (1,241)
Free Base

>  <CAS> (1,241)
1446261-44-4

>  <URL> (1,241)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/08142017492D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,242)
4255

>  <Formula> (1,242)
C24H18ClN3O3

>  <MolWeight> (1,242)
431.87102

>  <Cat> (1,242)
S8654

>  <Name> (1,242)
ex229 (compound 991)

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
AMPK

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
1219739-36-2

>  <URL> (1,242)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/08142017492D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,243)
4259

>  <Formula> (1,243)
C34H48N4O4

>  <MolWeight> (1,243)
576.76932

>  <Cat> (1,243)
S8702

>  <Name> (1,243)
EBI-2511

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
EZH1/2

>  <Form> (1,243)
Free Base

>  <CAS> (1,243)
2098546-05-3

>  <URL> (1,243)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/08142017492D

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>  <Mol_ID> (1,244)
4260

>  <Formula> (1,244)
C20H21N3O5S

>  <MolWeight> (1,244)
415.46284

>  <Cat> (1,244)
S8714

>  <Name> (1,244)
INCB057643

>  <Synonyms> (1,244)
N/A

>  <Target> (1,244)
Epigenetic Reader Do

>  <Form> (1,244)
Free Base

>  <CAS> (1,244)
1820889-23-3

>  <URL> (1,244)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/08142017492D

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2138861-99-9

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CDK

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1414943-88-6

>  <URL> (1,246)
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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>  <Mol_ID> (1,249)
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>  <Formula> (1,249)
C22H18N4

>  <MolWeight> (1,249)
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>  <Cat> (1,249)
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>  <Name> (1,249)
MBQ-167

>  <Synonyms> (1,249)
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>  <Target> (1,249)
Rho

>  <Form> (1,249)
Free Base

>  <CAS> (1,249)
2097938-73-1

>  <URL> (1,249)
http://www.selleckchem.com/products/mbq-167.html

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csChFnd80/08142017492D

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>  <Formula> (1,250)
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>  <MolWeight> (1,250)
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>  <Cat> (1,250)
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>  <Name> (1,250)
leniolisib(CDZ 173)

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
PI3K

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
1354690-24-6

>  <URL> (1,250)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/08142017492D

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>  <Formula> (1,251)
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>  <MolWeight> (1,251)
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>  <Cat> (1,251)
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>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
Wnt/beta-catenin

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
1467093-03-3

>  <URL> (1,251)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/08142017492D

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>  <Formula> (1,252)
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>  <Cat> (1,252)
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>  <Synonyms> (1,252)
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>  <Target> (1,252)
Epigenetic Reader Do

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
2229039-45-4

>  <URL> (1,252)
http://www.selleckchem.com/products/zl0420.html

$$$$

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Autophagy

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1807988-47-1

>  <URL> (1,253)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/08142017492D

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>  <Formula> (1,254)
C23H32N2O2

>  <MolWeight> (1,254)
368.51238

>  <Cat> (1,254)
S8771

>  <Name> (1,254)
IDF-11774

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
HIF

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
1429054-28-3

>  <URL> (1,254)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/08142017492D

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>  <MolWeight> (1,255)
545.62126

>  <Cat> (1,255)
S9015

>  <Name> (1,255)
Homoharringtonine

>  <CAS> (1,255)
26833-87-4

$$$$
S9026 Hastatoside.cdx
csChFnd80/08142017492D

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>  <Formula> (1,256)
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>  <MolWeight> (1,256)
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>  <Cat> (1,256)
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>  <Name> (1,256)
Hastatoside

>  <Form> (1,256)
free base

>  <CAS> (1,256)
50816-24-5

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/08142017492D

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   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
4292

>  <Formula> (1,257)
C38H46O8

>  <MolWeight> (1,257)
630.76704

>  <Cat> (1,257)
S9031

>  <Name> (1,257)
Gambogenic acid

>  <Form> (1,257)
free base

>  <CAS> (1,257)
173932-75-7

$$$$

csChFnd80/08142017492D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  1  0  0  0
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 13 21  1  1  0  0  0
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 22 23  1  0  0  0  0
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 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
4293

>  <Formula> (1,258)
C22H36O3

>  <MolWeight> (1,258)
348.51944

>  <Cat> (1,258)
S9033

>  <Name> (1,258)
Incensole acetate

>  <Form> (1,258)
free base

>  <CAS> (1,258)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/08142017492D

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    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7656    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1905    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4037    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  1  0  0  0
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 13 15  1  0  0  0  0
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 23 24  1  0  0  0  0
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  5 36  1  1  0  0  0
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M  END
>  <Mol_ID> (1,259)
4294

>  <Formula> (1,259)
C25H24O12

>  <MolWeight> (1,259)
516.45086

>  <Cat> (1,259)
S9034

>  <Name> (1,259)
Isochlorogenic acid C

>  <Form> (1,259)
free base

>  <CAS> (1,259)
57378-72-0

$$$$
S9043 6-Shogaol.cdx
csChFnd80/08142017492D

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    2.4186    2.1000    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 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
4296

>  <Formula> (1,260)
C17H24O3

>  <MolWeight> (1,260)
276.37066

>  <Cat> (1,260)
S9043

>  <Name> (1,260)
6-Shogaol

>  <Form> (1,260)
free base

>  <CAS> (1,260)
555-66-8

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/08142017492D

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970-73-0

$$$$
S9050 Boldine.cdx
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free base

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476-70-0

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/08142017492D

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C26H22O10

>  <MolWeight> (1,263)
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>  <Cat> (1,263)
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>  <Name> (1,263)
Salvianolic acid A

>  <Form> (1,263)
free base

>  <CAS> (1,263)
96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/08142017492D

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free base

>  <CAS> (1,264)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
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78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/08142017492D

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781658-23-9

$$$$
S9064 Trilobatin.cdx
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$$$$
S9070 Isoxanthohumol.cdx
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free base

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70872-29-6

$$$$
S9071 Nootkatone.cdx
csChFnd80/08142017492D

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4674-50-4

$$$$
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S9125 Apigetrin.cdx
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$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/08142017492D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,290)
4377

>  <Formula> (1,290)
C16H18O9

>  <MolWeight> (1,290)
354.30872

>  <Cat> (1,290)
S9136

>  <Name> (1,290)
Neochlorogenic acid

>  <Form> (1,290)
free base

>  <CAS> (1,290)
906-33-2

$$$$
S9146 Anwuligan.cdx
csChFnd80/08142017492D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1194    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
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 20  2  1  0  0  0  0
  2  7  2  0  0  0  0
  5  3  1  0  0  0  0
 16  3  1  0  0  0  0
  6  4  1  0  0  0  0
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 21  7  1  0  0  0  0
 10  8  2  0  0  0  0
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 13 10  1  0  0  0  0
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 12 14  1  0  0  0  0
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 15 23  1  1  0  0  0
 18 16  2  0  0  0  0
 17 19  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
4385

>  <Formula> (1,291)
C20H24O4

>  <MolWeight> (1,291)
328.40216

>  <Cat> (1,291)
S9146

>  <Name> (1,291)
Anwuligan

>  <Form> (1,291)
free base

>  <CAS> (1,291)
107534-93-0

$$$$
S9152 Epiberberine.cdx
csChFnd80/08142017492D

 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
    3.6373    4.9000    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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 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
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  1 21  2  0  0  0  0
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 22 23  1  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
4390

>  <Formula> (1,292)
C20H18NO4+

>  <MolWeight> (1,292)
336.36122

>  <Cat> (1,292)
S9152

>  <Name> (1,292)
Epiberberine

>  <Form> (1,292)
free base

>  <CAS> (1,292)
1816598

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/08142017492D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,293)
4393

>  <Formula> (1,293)
C17H14O7

>  <MolWeight> (1,293)
330.28886

>  <Cat> (1,293)
S9155

>  <Name> (1,293)
Aurantio-obtusin

>  <Form> (1,293)
free base

>  <CAS> (1,293)
67979-25-3

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/08142017492D

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    3.6373    3.5000    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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M  END
>  <Mol_ID> (1,294)
4398

>  <Formula> (1,294)
C15H14O4

>  <MolWeight> (1,294)
258.26926

>  <Cat> (1,294)
S9163

>  <Name> (1,294)
Rhapontigenin

>  <Form> (1,294)
free base

>  <CAS> (1,294)
500-65-2

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/08142017492D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6407    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
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free base

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7431-77-8

$$$$
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csChFnd80/08142017492D

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81525-13-5

$$$$
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csChFnd80/08142017492D

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57396-78-8

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$$$$
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csChFnd80/08142017492D

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free base

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3681-93-4

$$$$
S9211 Eriocitrin.cdx
csChFnd80/08142017492D

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13463-28-0

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S9221 Ferulaldehyde.cdx
csChFnd80/08142017492D

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458-36-6

$$$$
S9225 Santalol.cdx
csChFnd80/08142017492D

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free base

>  <CAS> (1,308)
20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/08142017492D

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M  END
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4460

>  <Formula> (1,309)
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>  <MolWeight> (1,309)
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>  <Cat> (1,309)
S9248

>  <Name> (1,309)
Homoorientin

>  <CAS> (1,309)
4261-42-1

$$$$
S9250 Isosilybin.cdx
csChFnd80/08142017492D

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>  <MolWeight> (1,310)
482.43618

>  <Cat> (1,310)
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>  <Name> (1,310)
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>  <Form> (1,310)
free base

>  <CAS> (1,310)
72581-71-6

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/08142017492D

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 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
4471

>  <Formula> (1,311)
C27H22O12

>  <MolWeight> (1,311)
538.45638

>  <Cat> (1,311)
S9259

>  <Name> (1,311)
Lithospermic acid

>  <Form> (1,311)
free base

>  <CAS> (1,311)
28831-65-4

$$$$
S9272 Koumine.cdx
csChFnd80/08142017492D

 24 29  0  0  0  0  0  0  0  0999 V2000
    6.0424    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2507    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4590    4.2003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4590    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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> (1,312)
4477

>  <Formula> (1,312)
C20H22N2O

>  <MolWeight> (1,312)
306.40148

>  <Cat> (1,312)
S9272

>  <Name> (1,312)
Koumine

>  <Form> (1,312)
free base

>  <CAS> (1,312)
1358-76-5

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/08142017492D

 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> (1,313)
4478

>  <Formula> (1,313)
C25H24O12

>  <MolWeight> (1,313)
516.45086

>  <Cat> (1,313)
S9274

>  <Name> (1,313)
Isochlorogenic acid B

>  <Form> (1,313)
free base

>  <CAS> (1,313)
14534-61-3

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/08142017492D

 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> (1,314)
4484

>  <Formula> (1,314)
C20H18O5

>  <MolWeight> (1,314)
338.35392

>  <Cat> (1,314)
S9280

>  <Name> (1,314)
Demethoxycurcumin

>  <Form> (1,314)
free base

>  <CAS> (1,314)
22608-11-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/08142017492D

 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> (1,315)
4486

>  <Formula> (1,315)
C25H24O12

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M  END
>  <Mol_ID> (1,321)
4501

>  <Formula> (1,321)
C36H62O9

>  <MolWeight> (1,321)
638.87208

>  <Cat> (1,321)
S9299

>  <Name> (1,321)
Ginsenoside F1

>  <Form> (1,321)
free base

>  <CAS> (1,321)
53963-43-2

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/08142017492D

 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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M  END
>  <Mol_ID> (1,322)
4509

>  <Formula> (1,322)
C21H21ClO11

>  <MolWeight> (1,322)
484.83784

>  <Cat> (1,322)
S9312

>  <Name> (1,322)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,322)
free base

>  <CAS> (1,322)
7084-24-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/08142017492D

 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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M  END
>  <Mol_ID> (1,323)
4512

>  <Formula> (1,323)
C21H22O7

>  <MolWeight> (1,323)
386.39518

>  <Cat> (1,323)
S9315

>  <Name> (1,323)
Praeruptorin A

>  <Form> (1,323)
free base

>  <CAS> (1,323)
73069-25-7

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,324)
4514

>  <Formula> (1,324)
C36H62O9

>  <MolWeight> (1,324)
638.87208

>  <Cat> (1,324)
S9318

>  <Name> (1,324)
(20R)-Ginsenoside Rh1

>  <Form> (1,324)
free base

>  <CAS> (1,324)
80952-71-2

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,325)
4515

>  <Formula> (1,325)
C16H18O9

>  <MolWeight> (1,325)
354.30872

>  <Cat> (1,325)
S9319

>  <Name> (1,325)
Cryptochlorogenic acid

>  <Form> (1,325)
free base

>  <CAS> (1,325)
905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,326)
4518

>  <Formula> (1,326)
C28H32O15

>  <MolWeight> (1,326)
608.54468

>  <Cat> (1,326)
S9322

>  <Name> (1,326)
Neodiosmin

>  <Form> (1,326)
free base

>  <CAS> (1,326)
38665-01-9

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,327)
4543

>  <Formula> (1,327)
C7H8O2

>  <MolWeight> (1,327)
124.13722

>  <Cat> (1,327)
S5616

>  <Name> (1,327)
4-Methylcatechol

>  <Target> (1,327)
Others

>  <Form> (1,327)
free base

>  <CAS> (1,327)
452-86-8

>  <URL> (1,327)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,328)
4548

>  <Formula> (1,328)
C13H19NO4

>  <MolWeight> (1,328)
253.29426

>  <Cat> (1,328)
S5221

>  <Name> (1,328)
Diludine

>  <Target> (1,328)
Others

>  <CAS> (1,328)
1149-23-1

>  <URL> (1,328)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,329)
4572

>  <Formula> (1,329)
C10H14O2

>  <MolWeight> (1,329)
166.21696

>  <Cat> (1,329)
S4997

>  <Name> (1,329)
4-Butylresorcinol

>  <Target> (1,329)
Tyrosinase

>  <CAS> (1,329)
18979-61-8

>  <URL> (1,329)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,330)
4573

>  <Formula> (1,330)
C14H14N2O

>  <MolWeight> (1,330)
226.27376

>  <Cat> (1,330)
S5416

>  <Name> (1,330)
Metyrapone

>  <Target> (1,330)
"Cytochrome P450
Autophagy"

>  <Form> (1,330)
free base

>  <CAS> (1,330)
54-36-4

>  <URL> (1,330)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,331)
4574

>  <Formula> (1,331)
C27H30O6

>  <MolWeight> (1,331)
450.5235

>  <Cat> (1,331)
S5450

>  <Name> (1,331)
Sofalcone

>  <Target> (1,331)
Autophagy

>  <Form> (1,331)
free base

>  <CAS> (1,331)
64506-49-6

>  <URL> (1,331)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,332)
4598

>  <Formula> (1,332)
C28H31ClN2O3

>  <MolWeight> (1,332)
479.01034

>  <Cat> (1,332)
S5641

>  <Name> (1,332)
Rhodamine B

>  <Target> (1,332)
Others

>  <CAS> (1,332)
81-88-9

>  <URL> (1,332)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/08142017492D

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>  <Mol_ID> (1,333)
4599

>  <Formula> (1,333)
C20H18NO4+

>  <MolWeight> (1,333)
336.36122

>  <Cat> (1,333)
S9046

>  <Name> (1,333)
Berberine

>  <Form> (1,333)
free base

>  <CAS> (1,333)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,334)
4600

>  <Formula> (1,334)
C14H22ClN3O5

>  <MolWeight> (1,334)
347.79458

>  <Cat> (1,334)
S9047

>  <Name> (1,334)
Leonurine Hydrochloride

>  <Form> (1,334)
free base

>  <CAS> (1,334)
24735-18-0

$$$$
S9038 Calycosin.cdx
csChFnd80/08142017492D

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    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,335)
4602

>  <Formula> (1,335)
C16H12O5

>  <MolWeight> (1,335)
284.26348

>  <Cat> (1,335)
S9038

>  <Name> (1,335)
Calycosin

>  <Form> (1,335)
free base

>  <CAS> (1,335)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,336)
4603

>  <Formula> (1,336)
C30H48O4

>  <MolWeight> (1,336)
472.69972

>  <Cat> (1,336)
S9041

>  <Name> (1,336)
Corosolic acid

>  <Form> (1,336)
free base

>  <CAS> (1,336)
4547-24-4

$$$$
S9032 Sanguinarine.cdx
csChFnd80/08142017492D

 25 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,337)
4608

>  <Formula> (1,337)
C20H14NO4+

>  <MolWeight> (1,337)
332.32946

>  <Cat> (1,337)
S9032

>  <Name> (1,337)
Sanguinarine

>  <Form> (1,337)
free base

>  <CAS> (1,337)
2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/08142017492D

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free base

>  <CAS> (1,338)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
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4611

>  <Formula> (1,339)
C16H10O7

>  <MolWeight> (1,339)
314.2464

>  <Cat> (1,339)
S9042

>  <Name> (1,339)
Wedelolactone

>  <Form> (1,339)
free base

>  <CAS> (1,339)
524-12-9

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
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>  <Mol_ID> (1,340)
4620

>  <Formula> (1,340)
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>  <MolWeight> (1,340)
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>  <Cat> (1,340)
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>  <Name> (1,340)
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>  <Form> (1,340)
free base

>  <CAS> (1,340)
38243-03-7

$$$$
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free base

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14197-60-5

$$$$
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csChFnd80/08142017492D

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Maslinic acid

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free base

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4373-41-5

$$$$
S9344 DL-Methionine.cdx
csChFnd80/08142017492D

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free base

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59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/08142017492D

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1034-01-1

$$$$
GI254023X.cdx
csChFnd80/08142017492D

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260264-93-5

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$$$$
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 30 29  1  0  0  0  0
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 29 39  1  0  0  0  0
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M  END
>  <Mol_ID> (1,346)
4675

>  <Formula> (1,346)
C49H55N9O7

>  <MolWeight> (1,346)
882.0171

>  <Cat> (1,346)
S5652

>  <Name> (1,346)
Elbasvir

>  <Synonyms> (1,346)
MK8742

>  <Target> (1,346)
HCV Protease

>  <Form> (1,346)
free base

>  <CAS> (1,346)
1370468-36-2

>  <URL> (1,346)
http://selleckchem.com/products/elbasvir.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/08142017492D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,347)
4694

>  <Formula> (1,347)
C20H21N3O2

>  <MolWeight> (1,347)
335.39964

>  <Cat> (1,347)
S8049

>  <Name> (1,347)
Tubastatin A

>  <Target> (1,347)
others

>  <CAS> (1,347)
1252003-15-8

>  <URL> (1,347)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/08142017492D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,348)
4725

>  <Formula> (1,348)
C6H10O6

>  <MolWeight> (1,348)
178.14

>  <Cat> (1,348)
S4676

>  <Name> (1,348)
Gluconolactone

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Others

>  <Form> (1,348)
Free Base

>  <CAS> (1,348)
90-80-2

>  <URL> (1,348)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/08142017492D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,349)
4728

>  <Formula> (1,349)
C4H7NO2S

>  <MolWeight> (1,349)
133.16888

>  <Cat> (1,349)
S4993

>  <Name> (1,349)
Timonacic

>  <Synonyms> (1,349)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (1,349)
Others

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
444-27-9

>  <URL> (1,349)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/08142017492D

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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
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 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,350)
4730

>  <Formula> (1,350)
C29H37N7O5S

>  <MolWeight> (1,350)
595.71298

>  <Cat> (1,350)
S5078

>  <Name> (1,350)
Osimertinib mesylate

>  <Synonyms> (1,350)
AZD9291 mesylate

>  <Target> (1,350)
EGFR

>  <Form> (1,350)
mesylate

>  <CAS> (1,350)
1421373-66-1

>  <URL> (1,350)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/08142017492D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,351)
4742

>  <Formula> (1,351)
C12H12ClN

>  <MolWeight> (1,351)
205.68338

>  <Cat> (1,351)
S5604

>  <Name> (1,351)
Diphenylamine Hydrochloride

>  <Synonyms> (1,351)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,351)
Others

>  <Form> (1,351)
Hydrochloride

>  <CAS> (1,351)
537-67-7

>  <URL> (1,351)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/08142017492D

 19 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,352)
4760

>  <Formula> (1,352)
C15H8N2O2

>  <MolWeight> (1,352)
248.23622

>  <Cat> (1,352)
S5686

>  <Name> (1,352)
Tryptanthrin

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Immunology & Inflamm

>  <Form> (1,352)
Free Base

>  <CAS> (1,352)
13220-57-0

>  <URL> (1,352)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/08142017492D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,353)
4767

>  <Formula> (1,353)
C16H16N4O2S2

>  <MolWeight> (1,353)
360.45384

>  <Cat> (1,353)
S5696

>  <Name> (1,353)
JNJ0966

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
Others

>  <Form> (1,353)
Free Base

>  <CAS> (1,353)
315705-75-0

>  <URL> (1,353)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/08142017492D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,354)
4775

>  <Formula> (1,354)
C38H46F4N6O9S

>  <MolWeight> (1,354)
838.8652528

>  <Cat> (1,354)
S5720

>  <Name> (1,354)
Glecaprevir

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
HCV Protease

>  <Form> (1,354)
Free Base

>  <CAS> (1,354)
1365970-03-1

>  <URL> (1,354)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/08142017492D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1938    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
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  7 11  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
4796

>  <Formula> (1,355)
C12H12N2

>  <MolWeight> (1,355)
184.23708

>  <Cat> (1,355)
S5752

>  <Name> (1,355)
Abametapir

>  <Synonyms> (1,355)
HA-44, BRN 0123183

>  <Target> (1,355)
Others

>  <Form> (1,355)
Free Base

>  <CAS> (1,355)
1762-34-1

>  <URL> (1,355)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/08142017492D

 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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    9.6995    6.3000    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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M  END
>  <Mol_ID> (1,356)
4803

>  <Formula> (1,356)
C19H34O2

>  <MolWeight> (1,356)
294.47206

>  <Cat> (1,356)
S5759

>  <Name> (1,356)
Methyl linoleate

>  <Synonyms> (1,356)
Linoleic acid methyl ester

>  <Target> (1,356)
Others

>  <Form> (1,356)
Free Base

>  <CAS> (1,356)
112-63-0

>  <URL> (1,356)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/08142017492D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1241    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
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 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,357)
4815

>  <Formula> (1,357)
C17H13N3O2

>  <MolWeight> (1,357)
291.30402

>  <Cat> (1,357)
S5772

>  <Name> (1,357)
AS-8351

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Histone Demethylase

>  <Form> (1,357)
Free Base

>  <CAS> (1,357)
796-42-9

>  <URL> (1,357)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/08142017492D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
4827

>  <Formula> (1,358)
C16H17BrN2S

>  <MolWeight> (1,358)
349.28858

>  <Cat> (1,358)
S5791

>  <Name> (1,358)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
p53

>  <Form> (1,358)
hydrobromide 

>  <CAS> (1,358)
511296-88-1

>  <URL> (1,358)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/08142017492D

 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
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    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  9  2  0  0  0  0
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  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,359)
4836

>  <Formula> (1,359)
C5H10N2O2S

>  <MolWeight> (1,359)
162.2101

>  <Cat> (1,359)
S5804

>  <Name> (1,359)
N-Acetylcysteine amide

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Immunology & Inflamm

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
38520-57-9

>  <URL> (1,359)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/08142017492D

 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
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,360)
4841

>  <Formula> (1,360)
C11H15BrN2O

>  <MolWeight> (1,360)
271.1536

>  <Cat> (1,360)
S5810

>  <Name> (1,360)
UF010

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
HDAC

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
537672-41-6 

>  <URL> (1,360)
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>  <CAS> (1,361)
915759-45-4

>  <URL> (1,361)
http://www.selleckchem.com/products/way-316606.html

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3546-41-6

>  <URL> (1,362)
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>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
1621999-82-3

>  <URL> (1,367)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/08142017492D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,368)
4871

>  <Formula> (1,368)
C27H19ClN2O3

>  <MolWeight> (1,368)
454.90436

>  <Cat> (1,368)
S8803

>  <Name> (1,368)
MK-3903

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
AMPK

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
1219737-12-8

>  <URL> (1,368)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/08142017492D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,369)
4872

>  <Formula> (1,369)
C17H13ClN2O3

>  <MolWeight> (1,369)
328.74972

>  <Cat> (1,369)
S8813

>  <Name> (1,369)
LIT-927

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
CXCR

>  <Form> (1,369)
Free Base

>  <CAS> (1,369)
2172879-52-4

>  <URL> (1,369)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/08142017492D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,370)
4876

>  <Formula> (1,370)
C8H8O4

>  <MolWeight> (1,370)
168.14672

>  <Cat> (1,370)
S9352

>  <Name> (1,370)
Homogentisic Acid

>  <Synonyms> (1,370)
Melanic acid; 2,5-dihydroxyphenylacetic acid

>  <Target> (1,370)
Others

>  <Form> (1,370)
Free Base

>  <CAS> (1,370)
451-13-8

>  <URL> (1,370)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/08142017492D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,371)
4877

>  <Formula> (1,371)
C13H10O3

>  <MolWeight> (1,371)
214.2167

>  <Cat> (1,371)
S9355

>  <Name> (1,371)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
Others

>  <Form> (1,371)
Free Base

>  <CAS> (1,371)
606-12-2

>  <URL> (1,371)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/08142017492D

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55033-90-4

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39011-92-2

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72463-77-5

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    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
4924

>  <Formula> (1,376)
C17H16O5

>  <MolWeight> (1,376)
300.30594

>  <Cat> (1,376)
S9552

>  <Name> (1,376)
Farrerol

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Others

>  <Form> (1,376)
Free Base

>  <CAS> (1,376)
24211-30-1

>  <URL> (1,376)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/08142017492D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (1,377)
4932

>  <Formula> (1,377)
C36H49N5O8S

>  <MolWeight> (1,377)
711.86796

>  <Cat> (1,377)
S9567

>  <Name> (1,377)
Indinavir Sulfate

>  <Synonyms> (1,377)
Crixivan, L-735524, MK-639

>  <Target> (1,377)
HIV Protease

>  <Form> (1,377)
Sulfate

>  <CAS> (1,377)
157810-81-6

>  <URL> (1,377)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/08142017492D

  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> (1,378)
4935

>  <Formula> (1,378)
C7H6O2

>  <MolWeight> (1,378)
122.12134

>  <Cat> (1,378)
S5688

>  <Name> (1,378)
Tropolone

>  <Synonyms> (1,378)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (1,378)
Others

>  <Form> (1,378)
free base

>  <CAS> (1,378)
533-75-5

>  <URL> (1,378)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08142017492D

 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> (1,379)
4936

>  <Formula> (1,379)
C10H8O5

>  <MolWeight> (1,379)
208.16752

>  <Cat> (1,379)
S9503

>  <Name> (1,379)
Fraxetin

>  <Synonyms> (1,379)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,379)
Others

>  <Form> (1,379)
free base

>  <CAS> (1,379)
574-84-5

>  <URL> (1,379)
http://selleckchem.com/products/.html

$$$$

csChFnd80/08142017492D

 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> (1,380)
4956

>  <Formula> (1,380)
C6H10O6

>  <MolWeight> (1,380)
178.14

>  <Cat> (1,380)
S6182

>  <Name> (1,380)
L-Gulono-1,4-lactone

>  <Synonyms> (1,380)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (1,380)
Others

>  <Form> (1,380)
free base

>  <CAS> (1,380)
1128-23-0

>  <URL> (1,380)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/08142017492D

 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> (1,381)
4970

>  <Formula> (1,381)
C15H24O

>  <MolWeight> (1,381)
220.35046

>  <Cat> (1,381)
S6202

>  <Name> (1,381)
Butylated hydroxytoluene

>  <Synonyms> (1,381)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (1,381)
Others

>  <Form> (1,381)
free base

>  <CAS> (1,381)
128-37-0

>  <URL> (1,381)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/08142017492D

  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> (1,382)
4973

>  <Formula> (1,382)
C4H10O

>  <MolWeight> (1,382)
74.1216

>  <Cat> (1,382)
S6206

>  <Name> (1,382)
1-Butanol

>  <Synonyms> (1,382)
n-Butanol, Butyl alcohol, Butylic alcohol, n-Propylcarbinol

>  <Target> (1,382)
Others

>  <Form> (1,382)
free base

>  <CAS> (1,382)
71-36-3

>  <URL> (1,382)
http://www.selleck.cn/products/1-butanol.html

$$$$

csChFnd80/08142017492D

 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> (1,383)
4992

>  <Formula> (1,383)
C19H30O5

>  <MolWeight> (1,383)
338.4385

>  <Cat> (1,383)
S6229

>  <Name> (1,383)
Lauryl gallate

>  <Synonyms> (1,383)
Dodecyl gallate

>  <Target> (1,383)
Others

>  <Form> (1,383)
free base

>  <CAS> (1,383)
1166-52-5

>  <URL> (1,383)
http://www.selleck.cn/products/lauryl-gallate.html

$$$$

csChFnd80/08142017492D

 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> (1,384)
5004

>  <Formula> (1,384)
C7H6O5

>  <MolWeight> (1,384)
170.11954

>  <Cat> (1,384)
S6018

>  <Name> (1,384)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Others

>  <Form> (1,384)
free base

>  <CAS> (1,384)
610-02-6

>  <URL> (1,384)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/08142017492D

 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> (1,385)
5048

>  <Formula> (1,385)
C9H14N3Na2O14P3

>  <MolWeight> (1,385)
527.119983

>  <Cat> (1,385)
S6077

>  <Name> (1,385)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
DNA/RNA Synthesis

>  <Form> (1,385)
disodium salt

>  <CAS> (1,385)
36051-68-0

>  <URL> (1,385)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/08142017492D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
5064

>  <Formula> (1,386)
C29H50O2

>  <MolWeight> (1,386)
430.7061

>  <Cat> (1,386)
S6104

>  <Name> (1,386)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Vitamin

>  <Form> (1,386)
free base

>  <CAS> (1,386)
10191-41-0

>  <URL> (1,386)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/08142017492D

 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> (1,387)
5069

>  <Formula> (1,387)
C5H6N2O4

>  <MolWeight> (1,387)
158.11214

>  <Cat> (1,387)
S6111

>  <Name> (1,387)
L-Hydroorotic acid

>  <Synonyms> (1,387)
L-dihydroorotate

>  <Target> (1,387)
Others

>  <Form> (1,387)
free base

>  <CAS> (1,387)
5988-19-2

>  <URL> (1,387)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/08142017492D

 63 62  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
5079

>  <Formula> (1,388)
C57H98O6

>  <MolWeight> (1,388)
879.38442

>  <Cat> (1,388)
S6125

>  <Name> (1,388)
Glycerol trilinoleate

>  <Synonyms> (1,388)
Trilinolein

>  <Target> (1,388)
Others

>  <Form> (1,388)
free base

>  <CAS> (1,388)
537-40-6

>  <URL> (1,388)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/08142017492D

 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> (1,389)
5095

>  <Formula> (1,389)
C8H8O3

>  <MolWeight> (1,389)
152.14732

>  <Cat> (1,389)
S6154

>  <Name> (1,389)
2-Hydroxyphenylacetic acid

>  <Synonyms> (1,389)
2-Hydroxybenzeneacetate, ortho-Hydroxyphenylacetic acid

>  <Target> (1,389)
Others

>  <Form> (1,389)
free base

>  <CAS> (1,389)
614-75-5

>  <URL> (1,389)
http://www.selleck.cn/products/2-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/08142017492D

 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> (1,390)
5119

>  <Formula> (1,390)
C9H10O2

>  <MolWeight> (1,390)
150.1745

>  <Cat> (1,390)
S6254

>  <Name> (1,390)
Hydrocinnamic acid

>  <Synonyms> (1,390)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,390)
Others

>  <Form> (1,390)
free base

>  <CAS> (1,390)
501-52-0

>  <URL> (1,390)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/08142017492D

 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> (1,391)
5183

>  <Formula> (1,391)
C9H10O4

>  <MolWeight> (1,391)
182.1733

>  <Cat> (1,391)
S6338

>  <Name> (1,391)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,391)
Dihydrocaffeic acid

>  <Target> (1,391)
Others

>  <Form> (1,391)
free base

>  <CAS> (1,391)
1078-61-1

>  <URL> (1,391)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/08142017492D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0239    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    2.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7236    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (1,392)
5190

>  <Formula> (1,392)
C27H46O2

>  <MolWeight> (1,392)
402.65294

>  <Cat> (1,392)
S6348

>  <Name> (1,392)
(+)-Delta-Tocopherol

>  <Synonyms> (1,392)
8-Methyltocol

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>  <URL> (1,392)
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1799711-21-9

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1323403-33-3

>  <URL> (1,394)
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DC661

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Autophagy

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free base

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1872387-43-3

>  <URL> (1,399)
http://www.selleck.cn/products/dc661.html

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csChFnd80/08142017492D

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5210

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C5H7N3O

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125.12858

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S6021

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5-Methylcytosine

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N/A

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Others

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free base

>  <CAS> (1,400)
554-01-8

>  <URL> (1,400)
http://www.selleck.cn/products/5-methylcytosine.html

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5251

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C21H19ClNO4+

>  <MolWeight> (1,401)
384.83286

>  <Cat> (1,401)
S1292

>  <Name> (1,401)
Chelerythrine Chloride

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
PKC

>  <Form> (1,401)
Chloride

>  <CAS> (1,401)
3895-92-9

>  <URL> (1,401)
http://www.selleck.cn/products/Chelerythrine-chloride.html

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csChFnd80/08142017492D

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5259

>  <Formula> (1,402)
C18H21F2N7O

>  <MolWeight> (1,402)
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S8804

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PF-06700841

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PF-841

>  <Target> (1,402)
JAK

>  <Form> (1,402)
Free Base

>  <CAS> (1,402)
1883299-62-4

>  <URL> (1,402)
http://www.selleck.cn/products/pf-06700841.html

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C33H31Cl2N3O5

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Epigenetic Reader Do

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1433286-70-4

>  <URL> (1,403)
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    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,404)
5271

>  <Formula> (1,404)
C19H17N3O

>  <MolWeight> (1,404)
303.35778

>  <Cat> (1,404)
S2382

>  <Name> (1,404)
Evodiamine

>  <Synonyms> (1,404)
Isoevodiamine

>  <Target> (1,404)
NF-¦ÊB

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
518-17-2

>  <URL> (1,404)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/08142017492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,405)
5272

>  <Formula> (1,405)
C15H8O6

>  <MolWeight> (1,405)
284.22042

>  <Cat> (1,405)
S2400

>  <Name> (1,405)
Rheic Acid

>  <Synonyms> (1,405)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,405)
Immunology & Inflamm

>  <Form> (1,405)
Free Base

>  <CAS> (1,405)
478-43-3

>  <URL> (1,405)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/08142017492D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    6.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    7.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    7.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0542    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
5276

>  <Formula> (1,406)
C23H21N5O3

>  <MolWeight> (1,406)
415.44454

>  <Cat> (1,406)
S2780

>  <Name> (1,406)
I-BET151 (GSK1210151A)

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
Epigenetic Reader Do

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
1300031-49-5

>  <URL> (1,406)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/08142017492D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
5278

>  <Formula> (1,407)
C13H8Cl2N2O4

>  <MolWeight> (1,407)
327.11962

>  <Cat> (1,407)
S3030

>  <Name> (1,407)
Niclosamide

>  <Synonyms> (1,407)
Niclocide

>  <Target> (1,407)
STAT

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
50-65-7

>  <URL> (1,407)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/08142017492D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
5311

>  <Formula> (1,408)
C2H7NS

>  <MolWeight> (1,408)
77.14868

>  <Cat> (1,408)
S6402

>  <Name> (1,408)
2-Aminoethanethiol

>  <Synonyms> (1,408)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (1,408)
Others

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
60-23-1

>  <URL> (1,408)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/08142017492D

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    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
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M  END
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>  <MolWeight> (1,409)
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>  <Synonyms> (1,409)
STA-5326

>  <Target> (1,409)
PI3K

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
541550-19-0

>  <URL> (1,409)
http://www.selleck.cn/products/apilimod.html

$$$$

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5327

>  <Formula> (1,410)
C35H52O5S2

>  <MolWeight> (1,410)
616.91438

>  <Cat> (1,410)
S6420

>  <Name> (1,410)
AGI 10674 

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Others

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
216167-82-7

>  <URL> (1,410)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/08142017492D

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5333

>  <Formula> (1,411)
C29H36O15

>  <MolWeight> (1,411)
624.58714

>  <Cat> (1,411)
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>  <Name> (1,411)
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N/A

>  <Target> (1,411)
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>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
24292-52-2

>  <URL> (1,411)
http://www.selleck.cn/products/.html

$$$$

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>  <Formula> (1,412)
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172.42232

>  <Cat> (1,412)
S6436

>  <Name> (1,412)
magnesium 2-aminoacetate

>  <Synonyms> (1,412)
Magnesium glycinate

>  <Target> (1,412)
Others

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
14783-68-7

>  <URL> (1,412)
http://www.selleck.cn/products/magnesium-2-aminoacetate.html

$$$$

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M  END
>  <Mol_ID> (1,413)
5345

>  <Formula> (1,413)
C33H44N4O10

>  <MolWeight> (1,413)
656.72326

>  <Cat> (1,413)
S6441

>  <Name> (1,413)
Riboflavin Tetrabutyrate

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Others

>  <Form> (1,413)
Tetrabutyrate

>  <CAS> (1,413)
752-56-7 

>  <URL> (1,413)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,414)
5349

>  <Formula> (1,414)
C34H31CuN4Na3O6

>  <MolWeight> (1,414)
724.14845

>  <Cat> (1,414)
S6445

>  <Name> (1,414)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
Others

>  <Form> (1,414)
sodium copper salt

>  <CAS> (1,414)
11006-34-1

>  <URL> (1,414)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,415)
5383

>  <Formula> (1,415)
C31H39N7O2

>  <MolWeight> (1,415)
541.68706

>  <Cat> (1,415)
S7164

>  <Name> (1,415)
GSK343

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
Histone Methyltransf

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
1346704-33-3

>  <URL> (1,415)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,416)
5386

>  <Formula> (1,416)
C19H18N4O3

>  <MolWeight> (1,416)
350.37122

>  <Cat> (1,416)
S8684

>  <Name> (1,416)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
JAK

>  <Form> (1,416)
Free Base

>  <CAS> (1,416)
1443235-95-7

>  <URL> (1,416)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,417)
5387

>  <Formula> (1,417)
C23H20FN7O

>  <MolWeight> (1,417)
429.4496032

>  <Cat> (1,417)
S8693

>  <Name> (1,417)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
PI3K

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
2088525-31-7

>  <URL> (1,417)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/08142017492D

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M  END
>  <Mol_ID> (1,418)
5388

>  <Formula> (1,418)
C37H41N9O3S

>  <MolWeight> (1,418)
691.84494

>  <Cat> (1,418)
S8701

>  <Name> (1,418)
MK-8353 (SCH900353)

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
ERK

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
1184173-73-6

>  <URL> (1,418)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/08142017492D

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5389

>  <Formula> (1,419)
C26H22N4O3

>  <MolWeight> (1,419)
438.47788

>  <Cat> (1,419)
S8739

>  <Name> (1,419)
PLX51107

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Epigenetic Reader Do

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
1627929-55-8

>  <URL> (1,419)
http://www.selleck.cn/products/plx51107.html

$$$$

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>  <Mol_ID> (1,420)
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>  <Formula> (1,420)
C19H16N4O3

>  <MolWeight> (1,420)
348.35534

>  <Cat> (1,420)
S8753

>  <Name> (1,420)
INCB054329£¨INCB-054329,INCB-54329£©

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Epigenetic Reader Do

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
1628607-64-6

>  <URL> (1,420)
http://www.selleck.cn/products/incb054329.html

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csChFnd80/08142017492D

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>  <Mol_ID> (1,421)
5392

>  <Formula> (1,421)
C19H28Cl2N4O2

>  <MolWeight> (1,421)
415.35722

>  <Cat> (1,421)
S8769

>  <Name> (1,421)
Tinostamustine(EDO-S101)

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
HDAC

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
1236199-60-2

>  <URL> (1,421)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/08142017492D

 24 26  0  0  0  0  0  0  0  0999 V2000
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6650

>  <Formula> (1,422)
C14H14ClFN8

>  <MolWeight> (1,422)
348.7659632

>  <Cat> (1,422)
S2162

>  <Name> (1,422)
AZD1480

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
JAK

>  <Form> (1,422)
free base

>  <CAS> (1,422)
935666-88-9

>  <URL> (1,422)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/08142017492D

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>  <Mol_ID> (1,423)
6665

>  <Formula> (1,423)
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>  <MolWeight> (1,423)
263.31222

>  <Cat> (1,423)
S6497

>  <Name> (1,423)
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>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Pim

>  <Form> (1,423)
free base

>  <CAS> (1,423)
587852-28-6

>  <URL> (1,423)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/08142017492D

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>  <Formula> (1,424)
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>  <MolWeight> (1,424)
397.8581

>  <Cat> (1,424)
S6502

>  <Name> (1,424)
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>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
p38 MAPK

>  <Form> (1,424)
free base

>  <CAS> (1,424)
271576-80-8

>  <URL> (1,424)
http://www.selleck.cn/products/sd-0006.html

$$$$

csChFnd80/08142017492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    4.2000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8496    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
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   12.6000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  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
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 15 22  1  0  0  0  0
  9 18  1  0  0  0  0
  6 31  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
6698

>  <Formula> (1,429)
C20H14Cl2FN5O2S

>  <MolWeight> (1,429)
478.3268632

>  <Cat> (1,429)
S6541

>  <Name> (1,429)
MTX-211

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
EGFR

>  <Form> (1,429)
free base

>  <CAS> (1,429)
1952236-05-3

>  <URL> (1,429)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/08142017492D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    4.2430    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4093    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9963    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2766    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
6708

>  <Formula> (1,430)
C19H18N4OS

>  <MolWeight> (1,430)
350.43742

>  <Cat> (1,430)
S6565

>  <Name> (1,430)
JK184

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Hedgehog/Smoothened

>  <Form> (1,430)
free base

>  <CAS> (1,430)
315703-52-7

>  <URL> (1,430)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/08142017492D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,431)
6717

>  <Formula> (1,431)
C20H25F3N6O3

>  <MolWeight> (1,431)
454.4461096

>  <Cat> (1,431)
S6577

>  <Name> (1,431)
PKC-theta inhibitor

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
PKC

>  <Form> (1,431)
free base

>  <CAS> (1,431)
736048-65-0

>  <URL> (1,431)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/08142017492D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9277    1.9124    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
6733

>  <Formula> (1,432)
C18H23ClN4O

>  <MolWeight> (1,432)
346.85442

>  <Cat> (1,432)
S8438

>  <Name> (1,432)
T-3775440 HCl

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
Histone Demethylase

>  <Form> (1,432)
HCl

>  <CAS> (1,432)
1422535-52-1

>  <URL> (1,432)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/08142017492D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1842    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7605    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 10  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
6735

>  <Formula> (1,433)
C21H17N3O2S

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375.44358

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iCRT14

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Wnt/beta-catenin

>  <Form> (1,433)
free base

>  <CAS> (1,433)
677331-12-3

>  <URL> (1,433)
http://www.selleck.cn/products/icrt14.html

$$$$

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6737

>  <Formula> (1,434)
C21H24N4O4

>  <MolWeight> (1,434)
396.43966

>  <Cat> (1,434)
S8743

>  <Name> (1,434)
SKLB-23bb

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
HDAC

>  <Form> (1,434)
free base

>  <CAS> (1,434)
1815580-06-3

>  <URL> (1,434)
http://www.selleck.cn/products/sklb-23bb.html

$$$$

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6739

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>  <Cat> (1,435)
S8818

>  <Name> (1,435)
V-9302

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Amino acid transport

>  <Form> (1,435)
free base

>  <CAS> (1,435)
1855871-76-9

>  <URL> (1,435)
http://www.selleck.cn/products/v-9302.html

$$$$
