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M  END
>  <Mol_ID> (4)
5

>  <Formula> (4)
C27H32ClN5O5

>  <MolWeight> (4)
542.02648

>  <Cat> (4)
S1006

>  <Name> (4)
Saracatinib (AZD0530)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
Src, Bcr-Abl

>  <Form> (4)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (5)
8

>  <Formula> (5)
C19H25BN4O4

>  <MolWeight> (5)
384.2372

>  <Cat> (5)
S1013

>  <Name> (5)
Bortezomib (Velcade)

>  <Synonyms> (5)
MG-341, PS-341

>  <Target> (5)
Proteasome

>  <Form> (5)
Free Base

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

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (6)
9

>  <Formula> (6)
C26H29Cl2N5O3

>  <MolWeight> (6)
530.44616

>  <Cat> (6)
S1014

>  <Name> (6)
Bosutinib (SKI-606)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
Src

>  <Form> (6)
Free Base

>  <CAS> (6)
380843-75-4

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

$$$$
untitled.cdx
csChFnd80/10282011172D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (7)
10

>  <Formula> (7)
C25H27FN4O3

>  <MolWeight> (7)
450.5052832

>  <Cat> (7)
S1017

>  <Name> (7)
Cediranib (AZD2171)

>  <Synonyms> (7)
Recentin 

>  <Target> (7)
VEGFR, Flt

>  <Form> (7)
Free Base

>  <CAS> (7)
288383-20-0

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

$$$$
Dasatinib.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (8)
12

>  <Formula> (8)
C22H26ClN7O2S

>  <MolWeight> (8)
488.00554

>  <Cat> (8)
S1021

>  <Name> (8)
Dasatinib

>  <Synonyms> (8)
BMS-354825

>  <Target> (8)
Src, Bcr-Abl, c-Kit

>  <Form> (8)
Free Base

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

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (9)
13

>  <Formula> (9)
C53H84NO14P

>  <MolWeight> (9)
990.206121

>  <Cat> (9)
S1022

>  <Name> (9)
Deforolimus (MK-8669) 

>  <Synonyms> (9)
AP23573, MK-8669

>  <Target> (9)
mTOR

>  <Form> (9)
Free Base

>  <CAS> (9)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (10)
15

>  <Formula> (10)
C22H24ClFN4O3

>  <MolWeight> (10)
446.9023632

>  <Cat> (10)
S1025

>  <Name> (10)
Gefitinib (ZD1839)

>  <Synonyms> (10)
N/A

>  <Target> (10)
EGFR

>  <Form> (10)
Free Base

>  <CAS> (10)
184475-35-2

>  <URL> (10)
http://www.selleckchem.com/products/Gefitinib.html

$$$$
Imatinib Mesylate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (11)
16

>  <Formula> (11)
C30H35N7O4S

>  <MolWeight> (11)
589.7084

>  <Cat> (11)
S1026

>  <Name> (11)
Imatinib Mesylate (STI571)

>  <Synonyms> (11)
CGP-57148B, ST-1571 Mesylate

>  <Target> (11)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (11)
Mesylate

>  <CAS> (11)
220127-57-1

>  <URL> (11)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (12)
17

>  <Formula> (12)
C43H42ClFN4O10S3

>  <MolWeight> (12)
925.4607832

>  <Cat> (12)
S1028

>  <Name> (12)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (12)
GW-57201

>  <Target> (12)
EGFR, HER2

>  <Form> (12)
Ditosylat

>  <CAS> (12)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (13)
19

>  <Formula> (13)
C21H23N3O2

>  <MolWeight> (13)
349.42622

>  <Cat> (13)
S1030

>  <Name> (13)
Panobinostat (LBH589)

>  <Synonyms> (13)
N/A 

>  <Target> (13)
HDAC 

>  <Form> (13)
Free Base

>  <CAS> (13)
404950-80-7

>  <URL> (13)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (14)
21

>  <Formula> (14)
C28H22F3N7O

>  <MolWeight> (14)
529.5157896

>  <Cat> (14)
S1033

>  <Name> (14)
Nilotinib (AMN-107)

>  <Synonyms> (14)
Tasigna 

>  <Target> (14)
Bcr-Abl

>  <Form> (14)
Free Base

>  <CAS> (14)
641571-10-0

>  <URL> (14)
http://www.selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (15)
22

>  <Formula> (15)
C21H24ClN7O2S

>  <MolWeight> (15)
473.97896

>  <Cat> (15)
S1035

>  <Name> (15)
Pazopanib HCl

>  <Synonyms> (15)
GW786034

>  <Target> (15)
VEGFR, PDGFR, c-Kit

>  <Form> (15)
Hydrochloride

>  <CAS> (15)
635702-64-6

>  <URL> (15)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (16)
23

>  <Formula> (16)
C16H14F3IN2O4

>  <MolWeight> (16)
482.1930396

>  <Cat> (16)
S1036

>  <Name> (16)
PD0325901

>  <Synonyms> (16)
N/A

>  <Target> (16)
MEK 

>  <Form> (16)
Free Base

>  <CAS> (16)
391210-10-9

>  <URL> (16)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (17)
25

>  <Formula> (17)
C18H20N2O3

>  <MolWeight> (17)
312.363

>  <Cat> (17)
S2244

>  <Name> (17)
AR-42 (HDAC-42)

>  <Synonyms> (17)
OSU-HDAC42

>  <Target> (17)
HDAC 

>  <Form> (17)
Free Base

>  <CAS> (17)
935881-37-1

>  <URL> (17)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
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>  <Mol_ID> (18)
26

>  <Formula> (18)
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>  <MolWeight> (18)
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>  <Cat> (18)
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>  <Name> (18)
PI-103

>  <Synonyms> (18)
N/A

>  <Target> (18)
DNA-PK, PI3K, mTOR

>  <Form> (18)
Free Base

>  <CAS> (18)
371935-74-9

>  <URL> (18)
http://www.selleckchem.com/products/PI-103.html

$$$$
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>  <Mol_ID> (19)
27

>  <Formula> (19)
C51H79NO13

>  <MolWeight> (19)
914.17186

>  <Cat> (19)
S1039

>  <Name> (19)
Rapamycin (Sirolimus)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
mTOR 

>  <Form> (19)
Free Base

>  <CAS> (19)
53123-88-9

>  <URL> (19)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (20)
28

>  <Formula> (20)
C28H24ClF3N4O6S

>  <MolWeight> (20)
637.0265696

>  <Cat> (20)
S1040

>  <Name> (20)
Sorafenib Tosylate

>  <Synonyms> (20)
Bay 43-9006 

>  <Target> (20)
VEGFR, PDGFR, Raf

>  <Form> (20)
Tosylate

>  <CAS> (20)
475207-59-1

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

$$$$
untitled.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (21)
29

>  <Formula> (21)
C15H13N3S

>  <MolWeight> (21)
267.34882

>  <Cat> (21)
S1041

>  <Name> (21)
STF-62247

>  <Synonyms> (21)
N/A

>  <Target> (21)
Others

>  <Form> (21)
Free Base

>  <CAS> (21)
315702-99-9

>  <URL> (21)
http://www.selleckchem.com/products/STF-62247.html

$$$$

csChFnd80/10282011172D

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 15 24  1  0  0  0  0
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M  END
>  <Mol_ID> (22)
30

>  <Formula> (22)
C26H33FN4O7

>  <MolWeight> (22)
532.5612232

>  <Cat> (22)
S1042

>  <Name> (22)
Sunitinib Malate

>  <Synonyms> (22)
N/A

>  <Target> (22)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (22)
Malate

>  <CAS> (22)
341031-54-7

>  <URL> (22)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (23)
31

>  <Formula> (23)
C14H20N2O3

>  <MolWeight> (23)
264.3202

>  <Cat> (23)
S1047

>  <Name> (23)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (23)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (23)
HDAC

>  <Form> (23)
Free Base

>  <CAS> (23)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/10282011172D

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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (24)
32

>  <Formula> (24)
C23H28N8OS

>  <MolWeight> (24)
464.58642

>  <Cat> (24)
S1048

>  <Name> (24)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (24)
N/A 

>  <Target> (24)
Aurora Kinase

>  <Form> (24)
Free Base

>  <CAS> (24)
639089-54-6

>  <URL> (24)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (25)
33

>  <Formula> (25)
C14H23Cl2N3O

>  <MolWeight> (25)
320.25792

>  <Cat> (25)
S1049

>  <Name> (25)
Y-27632 2HCl

>  <Synonyms> (25)
N/A

>  <Target> (25)
ROCK

>  <Form> (25)
Dihydrochloride

>  <CAS> (25)
129830-38-2

>  <URL> (25)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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HSP

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Free Base

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488832-69-5

>  <URL> (26)
http://www.selleckchem.com/products/Elesclomol.html

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C21H20N4O3

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Entinostat (MS-275, SNDX-275)

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SNDX-275

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HDAC 

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Free Base

>  <CAS> (27)
209783-80-2

>  <URL> (27)
http://www.selleckchem.com/products/MS-275.html

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C32H29N5O2

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S1055

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Enzastaurin (LY317615)

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N/A 

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PKC 

>  <Form> (28)
Free Base

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170364-57-5

>  <URL> (28)
http://www.selleckchem.com/products/Enzastaurin.html

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37

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C21H23N3O4S

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>  <Name> (29)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (29)
N/A 

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Bcl-2 

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Mesylate

>  <CAS> (29)
803712-79-0

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

>  <URL> (30)
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>  <Target> (31)
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548472-68-0

>  <URL> (31)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
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957054-30-7

>  <URL> (32)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
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>  <URL> (33)
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475110-96-4

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280744-09-4

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152121-47-6

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>  <Mol_ID> (38)
47

>  <Formula> (38)
C20H14FN3O

>  <MolWeight> (38)
331.3430632

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SB202190 (FHPI)

>  <Synonyms> (38)
N/A

>  <Target> (38)
p38 MAPK 

>  <Form> (38)
Free Base

>  <CAS> (38)
152121-30-7

>  <URL> (38)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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>  <Mol_ID> (39)
48

>  <Formula> (39)
C25H23Cl2N5O

>  <MolWeight> (39)
480.38902

>  <Cat> (39)
S1078

>  <Name> (39)
MK-2206 dihydrochloride

>  <Synonyms> (39)
N/A

>  <Target> (39)
Akt

>  <Form> (39)
Dihydrochloride

>  <CAS> (39)
1032350-13-2

>  <URL> (39)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
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>  <Mol_ID> (40)
49

>  <Formula> (40)
C28H30ClN5O4S

>  <MolWeight> (40)
568.0869

>  <Cat> (40)
S1080

>  <Name> (40)
SU11274

>  <Synonyms> (40)
PKI-SU11274

>  <Target> (40)
c-Met 

>  <Form> (40)
Free Base

>  <CAS> (40)
658084-23-2

>  <URL> (40)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
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>  <Mol_ID> (41)
50

>  <Formula> (41)
C19H14Cl2N2O3S

>  <MolWeight> (41)
421.29706

>  <Cat> (41)
S1082

>  <Name> (41)
Vismodegib (GDC-0449)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
Hedgehog, P-gp

>  <Form> (41)
Free Base

>  <CAS> (41)
879085-55-9

>  <URL> (41)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
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51

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C19H19FN4O3

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Brivanib (BMS-540215)

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VEGFR, FGFR

>  <Form> (42)
Free Base

>  <CAS> (42)
649735-46-6

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

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>  <Mol_ID> (43)
52

>  <Formula> (43)
C15H14N2O4S

>  <MolWeight> (43)
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>  <Cat> (43)
S1085

>  <Name> (43)
Belinostat (PXD101)

>  <Synonyms> (43)
N/A 

>  <Target> (43)
HDAC 

>  <Form> (43)
Free Base

>  <CAS> (43)
414864-00-9

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

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>  <Formula> (44)
C7H5IN2O3

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>  <Name> (44)
Iniparib (BSI-201)

>  <Synonyms> (44)
SAR240550 

>  <Target> (44)
PARP 

>  <Form> (44)
Free Base

>  <CAS> (44)
160003-66-7

>  <URL> (44)
http://www.selleckchem.com/products/BSI-201.html

$$$$
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54

>  <Formula> (45)
C28H31N5O

>  <MolWeight> (45)
453.57864

>  <Cat> (45)
S1088

>  <Name> (45)
NVP-ADW742

>  <Synonyms> (45)
ADW742

>  <Target> (45)
IGF-1R

>  <Form> (45)
Free Base

>  <CAS> (45)
475488-23-4

>  <URL> (45)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
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>  <Mol_ID> (46)
55

>  <Formula> (46)
C21H23N3O5

>  <MolWeight> (46)
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>  <Cat> (46)
S1090

>  <Name> (46)
Abexinostat (PCI-24781)

>  <Synonyms> (46)
CRA-024781

>  <Target> (46)
HDAC 

>  <Form> (46)
Free Base

>  <CAS> (46)
783355-60-2

>  <URL> (46)
http://www.selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
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ATM 

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587871-26-9

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http://www.selleckchem.com/products/KU-55933.html

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>  <Mol_ID> (48)
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>  <Synonyms> (48)
N/A

>  <Target> (48)
IGF-1R

>  <Form> (48)
Free Base

>  <CAS> (48)
1089283-49-7

>  <URL> (48)
http://www.selleckchem.com/products/GSK1904529A.html

$$$$
LAQ824.cdx
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>  <Mol_ID> (49)
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>  <Synonyms> (49)
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>  <Target> (49)
HDAC 

>  <Form> (49)
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>  <CAS> (49)
404951-53-7

>  <URL> (49)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

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>  <Mol_ID> (50)
60

>  <Formula> (50)
C19H21FN3O5P

>  <MolWeight> (50)
421.3593042

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>  <Name> (50)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (50)
AG-014447 

>  <Target> (50)
PARP 

>  <Form> (50)
Phosphate

>  <CAS> (50)
459868-92-9

>  <URL> (50)
http://www.selleckchem.com/products/AG-014699.html

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>  <Mol_ID> (51)
61

>  <Formula> (51)
C25H15ClF2N4O2

>  <MolWeight> (51)
476.8620064

>  <Cat> (51)
S1100

>  <Name> (51)
MLN8054

>  <Synonyms> (51)
N/A

>  <Target> (51)
Aurora Kinase

>  <Form> (51)
Free Base

>  <CAS> (51)
869363-13-3

>  <URL> (51)
http://www.selleckchem.com/products/MLN8054.html

$$$$
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>  <Mol_ID> (52)
63

>  <Formula> (52)
C29H31N5O4

>  <MolWeight> (52)
513.58754

>  <Cat> (52)
S1103

>  <Name> (52)
ZM-447439

>  <Synonyms> (52)
N/A

>  <Target> (52)
Aurora Kinase

>  <Form> (52)
Free Base

>  <CAS> (52)
331771-20-1

>  <URL> (52)
http://www.selleckchem.com/products/ZM-447439.html

$$$$
untitled.cdx
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>  <Mol_ID> (53)
66

>  <Formula> (53)
C19H17NO3

>  <MolWeight> (53)
307.34318

>  <Cat> (53)
S1105

>  <Name> (53)
LY294002

>  <Synonyms> (53)
N/A

>  <Target> (53)
PI3K 

>  <Form> (53)
Free Base

>  <CAS> (53)
154447-36-6

>  <URL> (53)
http://www.selleckchem.com/products/LY294002.html

$$$$
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>  <Mol_ID> (54)
67

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C26H19F3N4O

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S1106

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OSU-03012 (AR-12)

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AR-12 

>  <Target> (54)
PDK-1

>  <Form> (54)
Free Base

>  <CAS> (54)
742112-33-0

>  <URL> (54)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (55)
68

>  <Formula> (55)
C20H22N6OS2

>  <MolWeight> (55)
426.55828

>  <Cat> (55)
S1102

>  <Name> (55)
U0126-EtOH

>  <Synonyms> (55)
N/A

>  <Target> (55)
MEK

>  <Form> (55)
Ethanolate

>  <CAS> (55)
1173097-76-1

>  <URL> (55)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (56)
69

>  <Formula> (56)
C26H30N6O3

>  <MolWeight> (56)
474.5548

>  <Cat> (56)
S1107

>  <Name> (56)
Danusertib (PHA-739358)

>  <Synonyms> (56)
N/A 

>  <Target> (56)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (56)
Free Base

>  <CAS> (56)
827318-97-8

>  <URL> (56)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
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>  <Mol_ID> (57)
70

>  <Formula> (57)
C28H39N7O3

>  <MolWeight> (57)
521.65436

>  <Cat> (57)
S1109

>  <Name> (57)
BI 2536

>  <Synonyms> (57)
N/A

>  <Target> (57)
PLK

>  <Form> (57)
Free Base

>  <CAS> (57)
755038-02-9

>  <URL> (57)
http://www.selleckchem.com/products/BI-2536.html

$$$$
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M  END
>  <Mol_ID> (58)
74

>  <Formula> (58)
C53H83NO14

>  <MolWeight> (58)
958.22442

>  <Cat> (58)
S1120

>  <Name> (58)
Everolimus (RAD001)

>  <Synonyms> (58)
Certican, Zortress, Afinitor

>  <Target> (58)
mTOR

>  <Form> (58)
Free Base

>  <CAS> (58)
159351-69-6

>  <URL> (58)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
726169-73-9.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (59)
76

>  <Formula> (59)
C23H20N6O

>  <MolWeight> (59)
396.4445

>  <Cat> (59)
S1122

>  <Name> (59)
Mocetinostat (MGCD0103)

>  <Synonyms> (59)
N/A 

>  <Target> (59)
HDAC 

>  <Form> (59)
Free Base

>  <CAS> (59)
726169-73-9

>  <URL> (59)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (60)
77

>  <Formula> (60)
C25H24ClN7OS

>  <MolWeight> (60)
506.02236

>  <Cat> (60)
S1129

>  <Name> (60)
SRT1720 HCl

>  <Synonyms> (60)
N/A

>  <Target> (60)
Sirtuin

>  <Form> (60)
Hydrochloride

>  <CAS> (60)
1001645-58-4

>  <URL> (60)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/10282011172D

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3544-24-9

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http://www.selleckchem.com/products/INO-1001.html

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Aurora Kinase

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Free Base

>  <CAS> (62)
1028486-01-2

>  <URL> (62)
http://www.selleckchem.com/products/MLN8237.html

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N/A

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Bcr-Abl, JAK, Aurora Kinase

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Free Base

>  <CAS> (63)
896466-04-9

>  <URL> (63)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
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>  <Mol_ID> (64)
84

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C31H43N3O8

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>  <Synonyms> (64)
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>  <Target> (64)
HSP

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Free Base

>  <CAS> (64)
75747-14-7

>  <URL> (64)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

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M  END
>  <Mol_ID> (65)
85

>  <Formula> (65)
C22H24FN5O4

>  <MolWeight> (65)
441.4554632

>  <Cat> (65)
S1138

>  <Name> (65)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (65)
N/A 

>  <Target> (65)
VEGFR, FGFR

>  <Form> (65)
Alaninate

>  <CAS> (65)
649735-63-7

>  <URL> (65)
http://www.selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (66)
86

>  <Formula> (66)
C32H49ClN4O8

>  <MolWeight> (66)
653.20646

>  <Cat> (66)
S1142

>  <Name> (66)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (66)
NSC 707545 

>  <Target> (66)
HSP

>  <Form> (66)
Hydrochloride

>  <CAS> (66)
467214-21-7

>  <URL> (66)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (67)
87

>  <Formula> (67)
C17H14N2O3

>  <MolWeight> (67)
294.30466

>  <Cat> (67)
S1143

>  <Name> (67)
AG-490 (Tyrphostin B42)

>  <Synonyms> (67)
N/A

>  <Target> (67)
JAK, EGFR

>  <Form> (67)
Free Base

>  <CAS> (67)
133550-30-8 

>  <URL> (67)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (68)
89

>  <Formula> (68)
C17H24N4O2S2

>  <MolWeight> (68)
380.52806

>  <Cat> (68)
S1145

>  <Name> (68)
SNS-032 (BMS-387032)

>  <Synonyms> (68)
BMS-387032

>  <Target> (68)
CDK 

>  <Form> (68)
Free Base

>  <CAS> (68)
345627-80-7

>  <URL> (68)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (69)
90

>  <Formula> (69)
C26H30FN7O3

>  <MolWeight> (69)
507.5599032

>  <Cat> (69)
S1147

>  <Name> (69)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (69)
AZD1152 

>  <Target> (69)
Aurora Kinase

>  <Form> (69)
Free Base

>  <CAS> (69)
722544-51-6

>  <URL> (69)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (70)
91

>  <Formula> (70)
C43H53NO14

>  <MolWeight> (70)
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>  <Cat> (70)
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>  <Name> (70)
Docetaxel (Taxotere)

>  <Synonyms> (70)
N/A 

>  <Target> (70)
Microtubule Associated

>  <Form> (70)
Free Base

>  <CAS> (70)
114977-28-5

>  <URL> (70)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/10282011172D

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Paclitaxel (Taxol)

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Free Base

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33069-62-4

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

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untitled.cdx
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N/A 

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CDK 

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Free Base

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186692-46-6 

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

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C16H15NO7S

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NSC 74859 (S3I-201)

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N/A 

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STAT

>  <Form> (73)
Free Base

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501919-59-1

>  <URL> (73)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/10282011172D

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Capecitabine (Xeloda)

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Captabin 

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DNA/RNA Synthesis

>  <Form> (74)
Free Base

>  <CAS> (74)
154361-50-9

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

$$$$
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>  <Name> (75)
ABT-751 (E7010)

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>  <Target> (75)
Microtubule Associated

>  <Form> (75)
Free Base

>  <CAS> (75)
141430-65-1

>  <URL> (75)
http://www.selleckchem.com/products/ABT-751.html

$$$$
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755037-03-7

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Flt, Aurora Kinase, VEGFR

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934353-76-1

>  <URL> (84)
http://www.selleckchem.com/products/ENMD-2076.html

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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  1  1  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
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 44 39  1  0  0  0  0
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M  END
>  <Mol_ID> (85)
111

>  <Formula> (85)
C35H46FN5O9S

>  <MolWeight> (85)
731.8312432

>  <Cat> (85)
S1183

>  <Name> (85)
Danoprevir (ITMN-191)

>  <Synonyms> (85)
RG7227, ITMN-191, RO5190591

>  <Target> (85)
Proteasome, HCV Protease

>  <Form> (85)
Free Base

>  <CAS> (85)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

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

$$$$
Ritonavir.cdx
csChFnd80/10282011172D

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 32 28  1  0  0  0  0
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 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  2  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (86)
112

>  <Formula> (86)
C37H48N6O5S2

>  <MolWeight> (86)
720.94422

>  <Cat> (86)
S1185

>  <Name> (86)
Ritonavir

>  <Synonyms> (86)
Norvir, Norvir Softgel

>  <Target> (86)
HIV Protease

>  <Form> (86)
Free Base

>  <CAS> (86)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/10282011172D

 25 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (87)
114

>  <Formula> (87)
C21H17NO3

>  <MolWeight> (87)
331.36458

>  <Cat> (87)
S1186

>  <Name> (87)
BIBR1532

>  <Synonyms> (87)
N/A

>  <Target> (87)
Telomerase

>  <Form> (87)
Free Base

>  <CAS> (87)
321674-73-1

>  <URL> (87)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
bicalutamide.cdx
csChFnd80/10282011172D

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  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  8 11  1  0  0  0  0
  3  8  1  0  0  0  0
 18 19  1  0  0  0  0
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  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (88)
117

>  <Formula> (88)
C18H14F4N2O4S

>  <MolWeight> (88)
430.3733728

>  <Cat> (88)
S1190

>  <Name> (88)
Bicalutamide (Casodex)

>  <Synonyms> (88)
N/A 

>  <Target> (88)
Androgen Receptor, P450

>  <Form> (88)
Free Base

>  <CAS> (88)
90357-06-5

>  <URL> (88)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

$$$$
Fulvestrant.cdx
csChFnd80/10282011172D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (89)
118

>  <Formula> (89)
C32H47F5O3S

>  <MolWeight> (89)
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>  <Cat> (89)
S1191

>  <Name> (89)
Fulvestrant (Faslodex)

>  <Synonyms> (89)
N/A 

>  <Target> (89)
Estrogen/progestogen Receptor

>  <Form> (89)
Free Base

>  <CAS> (89)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (90)
119

>  <Formula> (90)
C21H22N4O6S

>  <MolWeight> (90)
458.48758

>  <Cat> (90)
S1192

>  <Name> (90)
Raltitrexed (Tomudex)

>  <Synonyms> (90)
N/A 

>  <Target> (90)
DNA/RNA Synthesis

>  <Form> (90)
Free Base

>  <CAS> (90)
112887-68-0

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

$$$$
S119401 CUDC-101.cdx
csChFnd80/10282011172D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
120

>  <Formula> (91)
C24H26N4O4

>  <MolWeight> (91)
434.48764

>  <Cat> (91)
S1194

>  <Name> (91)
CUDC-101

>  <Synonyms> (91)
N/A

>  <Target> (91)
HDAC, EGFR, HER2

>  <Form> (91)
Free Base

>  <CAS> (91)
1012054-59-9

>  <URL> (91)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Cladribine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (92)
122

>  <Formula> (92)
C10H12ClN5O3

>  <MolWeight> (92)
285.68698

>  <Cat> (92)
S1199

>  <Name> (92)
Cladribine

>  <Synonyms> (92)
Leustatin

>  <Target> (92)
DNA/RNA Synthesis

>  <Form> (92)
Free Base

>  <CAS> (92)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/10282011172D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
123

>  <Formula> (93)
C8H12N4O4

>  <MolWeight> (93)
228.20528

>  <Cat> (93)
S1200

>  <Name> (93)
Decitabine

>  <Synonyms> (93)
Dacogen

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (94)
124

>  <Formula> (94)
C27H30F6N2O2

>  <MolWeight> (94)
528.5297192

>  <Cat> (94)
S1202

>  <Name> (94)
Dutasteride

>  <Synonyms> (94)
Avodart

>  <Target> (94)
5-alpha Reductase

>  <Form> (94)
Free Base

>  <CAS> (94)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10282011172D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (95)
126

>  <Formula> (95)
C27H30ClNO11

>  <MolWeight> (95)
579.9802

>  <Cat> (95)
S1208

>  <Name> (95)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (95)
N/A 

>  <Target> (95)
Topoisomerase

>  <Form> (95)
Hydrochloride

>  <CAS> (95)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
127

>  <Formula> (96)
C4H3FN2O2

>  <MolWeight> (96)
130.0772232

>  <Cat> (96)
S1209

>  <Name> (96)
Adrucil (Fluorouracil)

>  <Synonyms> (96)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (96)
DNA/RNA Synthesis

>  <Form> (96)
Free Base

>  <CAS> (96)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10282011172D

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 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (97)
128

>  <Formula> (97)
C20H22N8O5

>  <MolWeight> (97)
454.43928

>  <Cat> (97)
S1210

>  <Name> (97)
Abitrexate (Methotrexate)

>  <Synonyms> (97)
Methotrexate, Rheumatrex, Trexall

>  <Target> (97)
DHFR

>  <Form> (97)
Free Base

>  <CAS> (97)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/10282011172D

 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
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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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> (98)
129

>  <Formula> (98)
C16H22Cl3N3O2

>  <MolWeight> (98)
394.72378

>  <Cat> (98)
S1212

>  <Name> (98)
Bendamustine HCL 

>  <Synonyms> (98)
Ribomustin, Treanda, SDX-105

>  <Target> (98)
DNA/RNA Synthesis

>  <Form> (98)
Hydrochloride

>  <CAS> (98)
3543-75-7

>  <URL> (98)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/10282011172D

 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
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    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> (99)
130

>  <Formula> (99)
C11H15N5O5

>  <MolWeight> (99)
297.2673

>  <Cat> (99)
S1213

>  <Name> (99)
Nelarabine (Arranon)

>  <Synonyms> (99)
Arranon

>  <Target> (99)
DNA/RNA Synthesis 

>  <Form> (99)
Free Base

>  <CAS> (99)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/10282011172D

 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
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    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  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> (100)
131

>  <Formula> (100)
C10H11ClFN5O3

>  <MolWeight> (100)
303.6774432

>  <Cat> (100)
S1218

>  <Name> (100)
Clofarabine

>  <Synonyms> (100)
Clolar, Evoltra

>  <Target> (100)
DNA/RNA Synthesis

>  <Form> (100)
Free Base

>  <CAS> (100)
123318-82-1

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

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/10282011172D

 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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 11  1  0  0  0  0
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 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (101)
133

>  <Formula> (101)
C11H17ClN4O4

>  <MolWeight> (101)
304.73008

>  <Cat> (101)
S1222

>  <Name> (101)
Dexrazoxane Hydrochloride

>  <Synonyms> (101)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (101)
Others

>  <Form> (101)
Hydrochloride

>  <CAS> (101)
149003-01-0

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

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (102)
134

>  <Formula> (102)
C27H30ClNO11

>  <MolWeight> (102)
579.9802

>  <Cat> (102)
S1223

>  <Name> (102)
Epirubicin Hydrochloride

>  <Synonyms> (102)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (102)
Topoisomerase 

>  <Form> (102)
Hydrochloride

>  <CAS> (102)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (103)
135

>  <Formula> (103)
C29H32O13

>  <MolWeight> (103)
588.55658

>  <Cat> (103)
S1225

>  <Name> (103)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (103)
Vepesid 

>  <Target> (103)
Topoisomerase

>  <Form> (103)
Free Base

>  <CAS> (103)
33419-42-0

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

$$$$
KU-0063794.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (104)
136

>  <Formula> (104)
C25H31N5O4

>  <MolWeight> (104)
465.54474

>  <Cat> (104)
S1226

>  <Name> (104)
Ku-0063794

>  <Synonyms> (104)
N/A

>  <Target> (104)
mTOR 

>  <Form> (104)
Free Base

>  <CAS> (104)
938440-64-3

>  <URL> (104)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (105)
137

>  <Formula> (105)
C28H28ClNO4S

>  <MolWeight> (105)
510.04422

>  <Cat> (105)
S1227

>  <Name> (105)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (105)
Raloxifene Hydrochloride, keoxifene

>  <Target> (105)
Estrogen/progestogen Receptor

>  <Form> (105)
Hydrochloride

>  <CAS> (105)
82640-04-8

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/10282011172D

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  2 11  1  0  0  0  0
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 12  7  1  6  0  0  0
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 14 24  1  1  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (106)
138

>  <Formula> (106)
C10H13FN5O7P

>  <MolWeight> (106)
365.2116842

>  <Cat> (106)
S1229

>  <Name> (106)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (106)
N/A 

>  <Target> (106)
DNA/RNA Synthesis

>  <Form> (106)
Phosphate

>  <CAS> (106)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (107)
139

>  <Formula> (107)
C23H24ClN3O5

>  <MolWeight> (107)
457.90676

>  <Cat> (107)
S1231

>  <Name> (107)
Topotecan HCl

>  <Synonyms> (107)
Hycamtin, NSC 609699

>  <Target> (107)
Topoisomerase 

>  <Form> (107)
Hydrochloride

>  <CAS> (107)
119413-54-6

>  <URL> (107)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10282011172D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (108)
140

>  <Formula> (108)
C19H26O3

>  <MolWeight> (108)
302.40794

>  <Cat> (108)
S1233

>  <Name> (108)
2-Methoxyestradiol

>  <Synonyms> (108)
2-ME2

>  <Target> (108)
HIF

>  <Form> (108)
Free Base

>  <CAS> (108)
362-07-2

>  <URL> (108)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    4.8951    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
  9 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  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 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  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (109)
141

>  <Formula> (109)
C17H11N5

>  <MolWeight> (109)
285.30274

>  <Cat> (109)
S1235

>  <Name> (109)
Letrozole

>  <Synonyms> (109)
Femara, Piroxicam 

>  <Target> (109)
Aromatase 

>  <Form> (109)
Free Base

>  <CAS> (109)
112809-51-5

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    2.3636    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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 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (110)
142

>  <Formula> (110)
C6H6N6O2

>  <MolWeight> (110)
194.15084

>  <Cat> (110)
S1237

>  <Name> (110)
Temozolomide

>  <Synonyms> (110)
Methazolastone, Temodar, Temodal

>  <Target> (110)
DNA/RNA Synthesis

>  <Form> (110)
Free Base

>  <CAS> (110)
85622-93-1

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

$$$$
Agomelatine.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C15H17NO2

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Agomelatine

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Valdoxan, Melitor, Thymanax

>  <Target> (111)
5-HT Receptor

>  <Form> (111)
Free Base

>  <CAS> (111)
138112-76-2

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

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>  <Mol_ID> (112)
144

>  <Formula> (112)
C23H21N5O3S

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>  <Cat> (112)
S1244

>  <Name> (112)
Amuvatinib (MP-470)

>  <Synonyms> (112)
N/A 

>  <Target> (112)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (112)
Free Base

>  <CAS> (112)
850879-09-3

>  <URL> (112)
http://www.selleckchem.com/products/MP-470.html

$$$$
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>  <Mol_ID> (113)
146

>  <Formula> (113)
C15H12F2N6O3S

>  <MolWeight> (113)
394.3559864

>  <Cat> (113)
S1249

>  <Name> (113)
JNJ-7706621

>  <Synonyms> (113)
N/A 

>  <Target> (113)
CDK, Aurora Kinase

>  <Form> (113)
Free Base

>  <CAS> (113)
443797-96-4

>  <URL> (113)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (114)
147

>  <Formula> (114)
C21H16F4N4O2S

>  <MolWeight> (114)
464.4359528

>  <Cat> (114)
S1250

>  <Name> (114)
MDV3100 (Enzalutamide)

>  <Synonyms> (114)
N/A 

>  <Target> (114)
Androgen Receptor, P450

>  <Form> (114)
Free Base

>  <CAS> (114)
915087-33-1

>  <URL> (114)
http://www.selleckchem.com/products/MDV3100.html

$$$$
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csChFnd80/10282011172D

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COX

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78281-72-8

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

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Beta Amyloid

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Complex

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81065-76-1

>  <URL> (117)
http://www.selleckchem.com/products/euk-134.html

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COX

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169590-42-5

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

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>  <URL> (119)
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>  <Mol_ID> (120)
158

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C24H29N7O5

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S1266

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WYE-354

>  <Synonyms> (120)
N/A

>  <Target> (120)
mTOR 

>  <Form> (120)
Free Base

>  <CAS> (120)
1062169-56-5

>  <URL> (120)
http://www.selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (121)
159

>  <Formula> (121)
C23H18ClF2N3O3S

>  <MolWeight> (121)
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S1267

>  <Name> (121)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (121)
RO5185426

>  <Target> (121)
Raf 

>  <Form> (121)
Free Base

>  <CAS> (121)
918504-65-1

>  <URL> (121)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Altretamine.cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
161

>  <Formula> (122)
C9H18N6

>  <MolWeight> (122)
210.27942

>  <Cat> (122)
S1278

>  <Name> (122)
Altretamine (Hexalen)

>  <Synonyms> (122)
Hexalen

>  <Target> (122)
DNA alkylator

>  <Form> (122)
Free Base

>  <CAS> (122)
645-05-6

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

$$$$
Carmofur.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (123)
168

>  <Formula> (123)
C11H16FN3O3

>  <MolWeight> (123)
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S1289

>  <Name> (123)
Carmofur

>  <Synonyms> (123)
HCFU

>  <Target> (123)
Antimetabolites

>  <Form> (123)
Free Base

>  <CAS> (123)
61422-45-5

>  <URL> (123)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Celastrol.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (124)
169

>  <Formula> (124)
C29H38O4

>  <MolWeight> (124)
450.60962

>  <Cat> (124)
S1290

>  <Name> (124)
Celastrol

>  <Synonyms> (124)
N/A

>  <Target> (124)
Proteasome

>  <Form> (124)
Free Base

>  <CAS> (124)
34157-83-0

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

$$$$
Antipyrine.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    5.9567    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260    1.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  5 13  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (125)
177

>  <Formula> (125)
C11H12N2O

>  <MolWeight> (125)
188.22578

>  <Cat> (125)
S3173

>  <Name> (125)
Antipyrine

>  <Synonyms> (125)
N/A 

>  <Target> (125)
COX

>  <Form> (125)
Free Base

>  <CAS> (125)
60-80-0

>  <URL> (125)
http://www.selleckchem.com/products/antipyrine.html

$$$$
Felodipine.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (126)
178

>  <Formula> (126)
C18H19Cl2NO4

>  <MolWeight> (126)
384.25376

>  <Cat> (126)
S1885

>  <Name> (126)
Felodipine (Plendil)

>  <Synonyms> (126)
Renedil, Feloday 

>  <Target> (126)
NULL

>  <Form> (126)
Free Base

>  <CAS> (126)
72509-76-3

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

$$$$
Hydroxyurea.cdx
csChFnd80/10282011172D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (127)
185

>  <Formula> (127)
CH4N2O2

>  <MolWeight> (127)
76.05466

>  <Cat> (127)
S1896

>  <Name> (127)
Hydroxyurea (Cytodrox)

>  <Synonyms> (127)
Hydrea, Biosupressin

>  <Target> (127)
DNA/RNA Synthesis

>  <Form> (127)
Free Base

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

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

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/10282011172D

  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> (128)
186

>  <Formula> (128)
IK

>  <MolWeight> (128)
166.00277

>  <Cat> (128)
S1897

>  <Name> (128)
Potassium iodide

>  <Synonyms> (128)
N/A 

>  <Target> (128)
Others

>  <Form> (128)
Inorganic salt

>  <CAS> (128)
7681-11-0

>  <URL> (128)
http://www.selleckchem.com/products/Potassium-iodide.html

$$$$
Nicotinamide.cdx
csChFnd80/10282011172D

  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> (129)
188

>  <Formula> (129)
C6H6N2O

>  <MolWeight> (129)
122.12464

>  <Cat> (129)
S1899

>  <Name> (129)
Nicotinamide (Vitamin B3)

>  <Synonyms> (129)
Niacinamide

>  <Target> (129)
Sirtuin

>  <Form> (129)
Free Base

>  <CAS> (129)
98-92-0

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/10282011172D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (130)
190

>  <Formula> (130)
C14H10Cl2NNaO2

>  <MolWeight> (130)
318.13047

>  <Cat> (130)
S1903

>  <Name> (130)
Diclofenac Sodium

>  <Synonyms> (130)
GP 45840

>  <Target> (130)
COX

>  <Form> (130)
Sodium Salt 

>  <CAS> (130)
15307-79-6

>  <URL> (130)
http://www.selleckchem.com/products/Diclofenac-sodium.html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/10282011172D

 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> (131)
191

>  <Formula> (131)
C6H9N3O3

>  <MolWeight> (131)
171.15396

>  <Cat> (131)
S1907

>  <Name> (131)
Metronidazole (Flagyl)

>  <Synonyms> (131)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (131)
DNA/RNA Synthesis

>  <Form> (131)
Free Base

>  <CAS> (131)
443-48-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10282011172D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
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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
 11 13  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
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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> (132)
193

>  <Formula> (132)
C24H25FNNaO4

>  <MolWeight> (132)
433.4477732

>  <Cat> (132)
S1909

>  <Name> (132)
Fluvastatin sodium (Lescol)

>  <Synonyms> (132)
Vastin

>  <Target> (132)
HMG-CoA Reductase

>  <Form> (132)
Sodium

>  <CAS> (132)
93957-55-2

>  <URL> (132)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (133)
199

>  <Formula> (133)
C21H27FO6

>  <MolWeight> (133)
394.4338832

>  <Cat> (133)
S1933

>  <Name> (133)
Triamcinolone (Aristocort)

>  <Synonyms> (133)
N/A

>  <Target> (133)
Glucocorticoid Receptor

>  <Form> (133)
Free Base

>  <CAS> (133)
124-94-7

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

$$$$
Cilostazol.cdx
csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (134)
203

>  <Formula> (134)
C20H27N5O2

>  <MolWeight> (134)
369.46068

>  <Cat> (134)
S1294

>  <Name> (134)
Cilostazol

>  <Synonyms> (134)
Pletal

>  <Target> (134)
PDE

>  <Form> (134)
Free Base

>  <CAS> (134)
73963-72-1

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

$$$$
Epothilone A.cdx
csChFnd80/10282011172D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (135)
204

>  <Formula> (135)
C26H39NO6S

>  <MolWeight> (135)
493.65596

>  <Cat> (135)
S1297

>  <Name> (135)
Epothilone A

>  <Synonyms> (135)
N/A

>  <Target> (135)
Microtubule Associated

>  <Form> (135)
Free Base

>  <CAS> (135)
152044-53-6

>  <URL> (135)
http://www.selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (136)
205

>  <Formula> (136)
C9H11FN2O5

>  <MolWeight> (136)
246.1924432

>  <Cat> (136)
S1299

>  <Name> (136)
Floxuridine

>  <Synonyms> (136)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (136)
DNA/RNA Synthesis

>  <Form> (136)
Free Base

>  <CAS> (136)
50-91-9

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

$$$$
Ftorafur.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (137)
206

>  <Formula> (137)
C8H9FN2O3

>  <MolWeight> (137)
200.1670632

>  <Cat> (137)
S1300

>  <Name> (137)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (137)
N/A

>  <Target> (137)
DNA/RNA Synthesis

>  <Form> (137)
Free Base

>  <CAS> (137)
17902-23-7

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

$$$$
1.cdx
csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1387    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    5.5951    0.0000 N   0  0  0  0  0  0  0  0  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
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (138)
207

>  <Formula> (138)
C18H16F2N4O2S

>  <MolWeight> (138)
390.4070464

>  <Cat> (138)
S2156

>  <Name> (138)
LY2886721

>  <Synonyms> (138)
N/A 

>  <Target> (138)
BACE

>  <Form> (138)
Free Base

>  <CAS> (138)
1262036-50-9

>  <URL> (138)
http://www.selleckchem.com/products/LY-2886721.html

$$$$
Ifosfamide.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (139)
208

>  <Formula> (139)
C7H15Cl2N2O2P

>  <MolWeight> (139)
261.085961

>  <Cat> (139)
S1302

>  <Name> (139)
Ifosfamide

>  <Synonyms> (139)
Mitoxana, Ifex

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

>  <CAS> (139)
3778-73-2

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

$$$$
Mercaptopurine.cdx
csChFnd80/10282011172D

 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
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  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  5  1  0  0  0  0
M  END
>  <Mol_ID> (140)
210

>  <Formula> (140)
C5H4N4S

>  <MolWeight> (140)
152.17706

>  <Cat> (140)
S1305

>  <Name> (140)
Mercaptopurine (6-MP)

>  <Synonyms> (140)
N/A

>  <Target> (140)
DNA/RNA Synthesis 

>  <Form> (140)
Free Base

>  <CAS> (140)
50-44-2

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

$$$$
Streptozocin.cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (141)
211

>  <Formula> (141)
C8H15N3O7

>  <MolWeight> (141)
265.2206

>  <Cat> (141)
S1312

>  <Name> (141)
Streptozotocin (STZ)

>  <Synonyms> (141)
NSC-85998

>  <Target> (141)
DNA alkylator

>  <Form> (141)
Free Base

>  <CAS> (141)
18883-66-4

>  <URL> (141)
http://www.selleckchem.com/products/Streptozotocin.html

$$$$
Alizarin.cdx
csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (142)
213

>  <Formula> (142)
C14H8O4

>  <MolWeight> (142)
240.21092

>  <Cat> (142)
S2526

>  <Name> (142)
Alizarin

>  <Synonyms> (142)
Anthraquinonic

>  <Target> (142)
P450 (e.g. CYP17)

>  <Form> (142)
Free Base

>  <CAS> (142)
72-48-0

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

$$$$
Costunolide.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  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
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    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
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (143)
214

>  <Formula> (143)
C15H20O2

>  <MolWeight> (143)
232.3181

>  <Cat> (143)
S1319

>  <Name> (143)
Costunolide

>  <Synonyms> (143)
N/A

>  <Target> (143)
Telomerase

>  <Form> (143)
Free Base

>  <CAS> (143)
553-21-9

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

$$$$
Dexamethasone.cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (144)
215

>  <Formula> (144)
C22H29FO5

>  <MolWeight> (144)
392.4610632

>  <Cat> (144)
S1322

>  <Name> (144)
Dexamethasone

>  <Synonyms> (144)
Decadron

>  <Target> (144)
IL Receptor

>  <Form> (144)
Free Base

>  <CAS> (144)
18296

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (145)
216

>  <Formula> (145)
C24H29N5O8S

>  <MolWeight> (145)
547.58076

>  <Cat> (145)
S1324

>  <Name> (145)
Doxazosin mesylate

>  <Synonyms> (145)
Cardura, Carduran 

>  <Target> (145)
Adrenergic Receptor

>  <Form> (145)
Mesylate

>  <CAS> (145)
77883-43-3

>  <URL> (145)
http://www.selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Etodolac.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (146)
217

>  <Formula> (146)
C17H21NO3

>  <MolWeight> (146)
287.35354

>  <Cat> (146)
S1328

>  <Name> (146)
Etodolac (Lodine)

>  <Synonyms> (146)
Lodine, Lodine XL

>  <Target> (146)
COX
COX

>  <Form> (146)
Free Base

>  <CAS> (146)
41340-25-4

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

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (147)
221

>  <Formula> (147)
C17H19ClF3NO

>  <MolWeight> (147)
345.7870696

>  <Cat> (147)
S1333

>  <Name> (147)
Fluoxetine  HCl

>  <Synonyms> (147)
Prozac, Sarafem

>  <Target> (147)
5-HT Receptor

>  <Form> (147)
Hydrochloride

>  <CAS> (147)
56296-78-7

>  <URL> (147)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Flupirtine maleate.cdx
csChFnd80/10282011172D

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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
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 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (148)
222

>  <Formula> (148)
C19H21FN4O6

>  <MolWeight> (148)
420.3916432

>  <Cat> (148)
S1334

>  <Name> (148)
Flupirtine maleate

>  <Synonyms> (148)
Katadolon

>  <Target> (148)
Antimetabolites

>  <Form> (148)
Maleate

>  <CAS> (148)
75507-68-5

>  <URL> (148)
http://www.selleckchem.com/products/Flupirtine-maleate.html

$$$$
Gatifloxacin.cdx
csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
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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
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (149)
223

>  <Formula> (149)
C19H22FN3O4

>  <MolWeight> (149)
375.3940832

>  <Cat> (149)
S1340

>  <Name> (149)
Gatifloxacin

>  <Synonyms> (149)
AM-1155, CG5501, BMS-206584

>  <Target> (149)
Topoisomerase

>  <Form> (149)
Free Base

>  <CAS> (149)
112811-59-3

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

$$$$
Genistein.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (150)
224

>  <Formula> (150)
C15H10O5

>  <MolWeight> (150)
270.2369

>  <Cat> (150)
S1342

>  <Name> (150)
Genistein

>  <Synonyms> (150)
N/A

>  <Target> (150)
Topoisomerase
EGFR

>  <Form> (150)
Free Base

>  <CAS> (150)
446-72-0

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

$$$$
Glimepiride.cdx
csChFnd80/10282011172D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9655    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1737    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5902    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12 10  1  1  0  0  0
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 17 12  1  0  0  0  0
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  2 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
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 29 22  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 33  2  0  0  0  0
 23 34  2  0  0  0  0
M  END
>  <Mol_ID> (151)
226

>  <Formula> (151)
C24H34N4O5S

>  <MolWeight> (151)
490.61556

>  <Cat> (151)
S1344

>  <Name> (151)
Glimepiride

>  <Synonyms> (151)
Amaryl, Glista OD

>  <Target> (151)
DPP-4

>  <Form> (151)
Free Base

>  <CAS> (151)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  2  0  0  0  0
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M  END
>  <Mol_ID> (152)
227

>  <Formula> (152)
C18H14N6O2

>  <MolWeight> (152)
346.34276

>  <Cat> (152)
S1352

>  <Name> (152)
TG100-115

>  <Synonyms> (152)
N/A

>  <Target> (152)
PI3K

>  <Form> (152)
Free Base

>  <CAS> (152)
677297-51-7

>  <URL> (152)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
228

>  <Formula> (153)
C16H14F3N3O2S

>  <MolWeight> (153)
369.3614696

>  <Cat> (153)
S1354

>  <Name> (153)
Lansoprazole

>  <Synonyms> (153)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (153)
Proton Pump

>  <Form> (153)
Free Base

>  <CAS> (153)
103577-45-3

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

$$$$
EpothiloneB.cdx
csChFnd80/10282011172D

 35 37  0  0  0  0  0  0  0  0999 V2000
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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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    4.8455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2454    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
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 18 20  2  0  0  0  0
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 25 21  2  0  0  0  0
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 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
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 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (154)
234

>  <Formula> (154)
C27H41NO6S

>  <MolWeight> (154)
507.68254

>  <Cat> (154)
S1364

>  <Name> (154)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (154)
N/A 

>  <Target> (154)
Microtubule Associated

>  <Form> (154)
Free Base

>  <CAS> (154)
152044-54-7

>  <URL> (154)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/10282011172D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0922    5.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6262    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2056    7.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 24  8  2  0  0  0  0
  7 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (155)
235

>  <Formula> (155)
C22H19Cl3N8

>  <MolWeight> (155)
501.79886

>  <Cat> (155)
S2924

>  <Name> (155)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (155)
N/A

>  <Target> (155)
PI3K/Akt/mTOR

>  <Form> (155)
Hydrochloride

>  <CAS> (155)
252917-06-9 (free base)

>  <URL> (155)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Amonafide.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  1  2  0  0  0  0
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 13  7  1  0  0  0  0
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 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (156)
237

>  <Formula> (156)
C16H17N3O2

>  <MolWeight> (156)
283.32508

>  <Cat> (156)
S1367

>  <Name> (156)
Amonafide

>  <Synonyms> (156)
AS1413, Xanafide, Quinamed

>  <Target> (156)
Topoisomerase

>  <Form> (156)
Free Base

>  <CAS> (156)
69408-81-7

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

$$$$
Acitretin.cdx
csChFnd80/10282011172D

 24 24  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
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M  END
>  <Mol_ID> (157)
238

>  <Formula> (157)
C21H26O3

>  <MolWeight> (157)
326.42934

>  <Cat> (157)
S1368

>  <Name> (157)
Acitretin

>  <Synonyms> (157)
Etretin, RO 10-1670

>  <Target> (157)
Retinoid Receptor

>  <Form> (157)
Free Base

>  <CAS> (157)
55079-83-9

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

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (158)
241

>  <Formula> (158)
C37H48N4O5

>  <MolWeight> (158)
628.80082

>  <Cat> (158)
S1380

>  <Name> (158)
Lopinavir (ABT-378)

>  <Synonyms> (158)
ABT-378

>  <Target> (158)
HIV Protease

>  <Form> (158)
Free Base

>  <CAS> (158)
192725-17-0

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (159)
245

>  <Formula> (159)
C21H25N5O8S2

>  <MolWeight> (159)
539.5819

>  <Cat> (159)
S1386

>  <Name> (159)
Nafamostat mesylate

>  <Synonyms> (159)
Futhan, FUT-175

>  <Target> (159)
Proteasome

>  <Form> (159)
Dimesylate

>  <CAS> (159)
82956-11-4

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

$$$$
Omeprazole.cdx
csChFnd80/10282011172D

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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (160)
247

>  <Formula> (160)
C17H19N3O3S

>  <MolWeight> (160)
345.41606

>  <Cat> (160)
S1389

>  <Name> (160)
Omeprazole (Prilosec)

>  <Synonyms> (160)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (160)
Proton Pump, ATPase

>  <Form> (160)
Free Base

>  <CAS> (160)
73590-58-6

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

$$$$
resveratrol.cdx
csChFnd80/10282011172D

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501-36-0

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

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Reverse Transcriptase

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Fumarate

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202138-50-9

>  <URL> (162)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
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147127-20-6

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

$$$$
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Survivin

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Bromide

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781661-94-7

>  <URL> (164)
http://www.selleckchem.com/products/YM155.html

$$$$
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  8  9  1  0  0  0  0
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 10  6  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  6  0  0  0
 15 35  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  6  0  0  0
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 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (165)
256

>  <Formula> (165)
C29H39N5O8

>  <MolWeight> (165)
585.64866

>  <Cat> (165)
S1403

>  <Name> (165)
Tigecycline

>  <Synonyms> (165)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (165)
Antifection

>  <Form> (165)
Free Base

>  <CAS> (165)
220620-09-7

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

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/10282011172D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (166)
263

>  <Formula> (166)
C5H10ClNO3

>  <MolWeight> (166)
167.5908

>  <Cat> (166)
S2553

>  <Name> (166)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (166)
Levulan, ALA

>  <Target> (166)
Others

>  <Form> (166)
Hydrochloride

>  <CAS> (166)
1297222

>  <URL> (166)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/10282011172D

 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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (167)
264

>  <Formula> (167)
C11H14ClNO3

>  <MolWeight> (167)
243.68676

>  <Cat> (167)
S1422

>  <Name> (167)
Droxinostat

>  <Synonyms> (167)
N/A

>  <Target> (167)
HDAC 

>  <Form> (167)
Free Base

>  <CAS> (167)
99873-43-5

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10282011172D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (168)
265

>  <Formula> (168)
C24H35Cl2N3O4

>  <MolWeight> (168)
500.4584

>  <Cat> (168)
S1425

>  <Name> (168)
Ranolazine dihydrochloride

>  <Synonyms> (168)
RS 43285-193, RS-43285, Ranexa, renolazine 

>  <Target> (168)
Calcium Channel

>  <Form> (168)
Dihydrochloride

>  <CAS> (168)
95635-56-6

>  <URL> (168)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Sildenafil citrate.cdx
csChFnd80/10282011172D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (169)
269

>  <Formula> (169)
C28H38N6O11S

>  <MolWeight> (169)
666.69992

>  <Cat> (169)
S1431

>  <Name> (169)
Sildenafil citrate

>  <Synonyms> (169)
Viagra, Revatio 

>  <Target> (169)
PDE

>  <Form> (169)
Citrate

>  <CAS> (169)
171599-83-0

>  <URL> (169)
http://www.selleckchem.com/products/Sildenafil-citrate.html

$$$$
Topiramate.cdx
csChFnd80/10282011172D

 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
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    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
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    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 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> (170)
272

>  <Formula> (170)
C12H21NO8S

>  <MolWeight> (170)
339.36204

>  <Cat> (170)
S1438

>  <Name> (170)
Topiramate

>  <Synonyms> (170)
Topamax

>  <Target> (170)
Carbonic Anhydrase

>  <Form> (170)
Free Base

>  <CAS> (170)
97240-79-4

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

$$$$
Zonisamide.cdx
csChFnd80/10282011172D

 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
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    5.4698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4004    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (171)
278

>  <Formula> (171)
C8H8N2O3S

>  <MolWeight> (171)
212.22572

>  <Cat> (171)
S1445

>  <Name> (171)
Zonisamide

>  <Synonyms> (171)
Zonegran

>  <Target> (171)
Sodium Channel

>  <Form> (171)
Free Base

>  <CAS> (171)
68291-97-4

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/10282011172D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (172)
279

>  <Formula> (172)
C31H31ClFN7O2

>  <MolWeight> (172)
588.0749432

>  <Cat> (172)
S1451

>  <Name> (172)
Aurora A Inhibitor I

>  <Synonyms> (172)
N/A

>  <Target> (172)
Aurora Kinase

>  <Form> (172)
Free Base

>  <CAS> (172)
1158838-45-9

>  <URL> (172)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/10282011172D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
280

>  <Formula> (173)
C30H33ClN4O2

>  <MolWeight> (173)
517.06162

>  <Cat> (173)
S1452

>  <Name> (173)
Ispinesib (SB-715992)

>  <Synonyms> (173)
N/A 

>  <Target> (173)
Kinesin

>  <Form> (173)
Free Base

>  <CAS> (173)
336113-53-2

>  <URL> (173)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/10282011172D

 37 41  0  0  0  0  0  0  0  0999 V2000
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Aurora Kinase

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398493-79-3

>  <URL> (174)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
Thiazovivin.cdx
csChFnd80/10282011172D

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285

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C15H13N5OS

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N/A

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ROCK

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Free Base

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1226056-71-8

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

$$$$
FG-4592.cdx
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287

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C19H16N2O5

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Roxadustat (FG-4592)

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N/A 

>  <Target> (176)
HIF

>  <Form> (176)
Free Base

>  <CAS> (176)
808118-40-3

>  <URL> (176)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Doxercalciferol.cdx
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C28H44O2

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Doxercalciferol (Hectorol)

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Vitamin

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Free Base

>  <CAS> (177)
54573-75-0

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

$$$$
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186826-86-8

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ROCK 

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864082-47-3

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TGF-beta/Smad

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356559-20-1

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http://www.selleckchem.com/products/SB-525334.html

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>  <CAS> (186)
593960-11-3

>  <URL> (186)
http://www.selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/10282011172D

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308

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C29H27F3N6O

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>  <Name> (187)
Ponatinib (AP24534)

>  <Synonyms> (187)
N/A 

>  <Target> (187)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (187)
Free Base

>  <CAS> (187)
943319-70-8

>  <URL> (187)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/10282011172D

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309

>  <Formula> (188)
C10H12FN5O4

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285.2317832

>  <Cat> (188)
S1491

>  <Name> (188)
Fludarabine (Fludara)

>  <Synonyms> (188)
F-ara-A, NSC 118218 

>  <Target> (188)
STAT, DNA/RNA Synthesis

>  <Form> (188)
Free Base

>  <CAS> (188)
21679-14-1

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

$$$$
SB 939.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (189)
316

>  <Formula> (189)
C20H30N4O2

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358.4778

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S1515

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SB939 (Pracinostat)

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N/A 

>  <Target> (189)
HDAC

>  <Form> (189)
Free Base

>  <CAS> (189)
929016-96-6

>  <URL> (189)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/10282011172D

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317

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Palomid 529

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P529

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mTOR

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Free Base

>  <CAS> (190)
914913-88-5

>  <URL> (190)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
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1349796-36-6

>  <URL> (191)
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844442-38-2

>  <URL> (192)
http://www.selleckchem.com/products/AT7519.html

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>  <Form> (193)
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>  <CAS> (193)
955365-80-7

>  <URL> (193)
http://www.selleckchem.com/products/MK-1775.html

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321

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C29H32N6O4S

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>  <Target> (194)
Flt

>  <Form> (194)
Free Base

>  <CAS> (194)
950769-58-1

>  <URL> (194)
http://www.selleckchem.com/products/AC-220.html

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A-966492.cdx
csChFnd80/10282011172D

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A-966492

>  <Synonyms> (195)
N/A

>  <Target> (195)
PARP

>  <Form> (195)
Free Base

>  <CAS> (195)
934162-61-5

>  <URL> (195)
http://www.selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/10282011172D

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>  <Mol_ID> (196)
324

>  <Formula> (196)
C29H32N4O3S

>  <MolWeight> (196)
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>  <Name> (196)
Hesperadin

>  <Synonyms> (196)
N/A

>  <Target> (196)
Aurora Kinase

>  <Form> (196)
Free Base

>  <CAS> (196)
422513-13-1

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

$$$$
AZD7762.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (197)
330

>  <Formula> (197)
C17H19FN4O2S

>  <MolWeight> (197)
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>  <Cat> (197)
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>  <Name> (197)
AZD7762

>  <Synonyms> (197)
N/A

>  <Target> (197)
Chk

>  <Form> (197)
Free Base

>  <CAS> (197)
860352-01-8

>  <URL> (197)
http://www.selleckchem.com/products/AZD7762.html

$$$$
Febuxostat.cdx
csChFnd80/10282011172D

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333

>  <Formula> (198)
C16H16N2O3S

>  <MolWeight> (198)
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>  <Cat> (198)
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Febuxostat (Uloric)

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Adenuric

>  <Target> (198)
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>  <Form> (198)
Free Base

>  <CAS> (198)
144060-53-7

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

$$$$
Clarithromycin.cdx
csChFnd80/10282011172D

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C38H69NO13

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Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (199)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

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P450

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Free Base

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81103-11-9

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

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>  <Mol_ID> (200)
339

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mTOR

>  <Form> (200)
Free Base

>  <CAS> (200)
1009298-09-2

>  <URL> (200)
http://www.selleckchem.com/products/AZD8055.html

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Sirtuin

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Free Base

>  <CAS> (201)
49843-98-3

>  <URL> (201)
http://www.selleckchem.com/products/EX-527.html

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1191951-57-1

>  <URL> (202)
http://www.selleckchem.com/products/PHT-427.html

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>  <Mol_ID> (203)
344

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C20H20ClN3

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337.8459

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S1558

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AT7867

>  <Synonyms> (203)
N/A

>  <Target> (203)
Akt, S6 kinase

>  <Form> (203)
Free Base

>  <CAS> (203)
857531-00-1

>  <URL> (203)
http://www.selleckchem.com/products/AT7867.html

$$$$
KU-60019.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (204)
350

>  <Formula> (204)
C30H33N3O5S

>  <MolWeight> (204)
547.66512

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S1570

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KU-60019

>  <Synonyms> (204)
N/A

>  <Target> (204)
ATM 

>  <Form> (204)
Free Base

>  <CAS> (204)
925701-49-1

>  <URL> (204)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (205)
351

>  <Formula> (205)
C22H33ClN6

>  <MolWeight> (205)
416.99062

>  <Cat> (205)
S1572

>  <Name> (205)
BS-181 HCl

>  <Synonyms> (205)
N/A

>  <Target> (205)
CDK 

>  <Form> (205)
Hydrochloride

>  <CAS> (205)
1397219-81-6

>  <URL> (205)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (206)
352

>  <Formula> (206)
C14H18ClN3O2S

>  <MolWeight> (206)
327.82962

>  <Cat> (206)
S1573

>  <Name> (206)
Fasudil HCl (HA-1077)

>  <Synonyms> (206)
AT-877 

>  <Target> (206)
ROCK

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
105628-07-7

>  <URL> (206)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (207)
353

>  <Formula> (207)
C31H37N5O3

>  <MolWeight> (207)
527.65718

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S1574

>  <Name> (207)
BIRB 796 (Doramapimod)

>  <Synonyms> (207)
N/A

>  <Target> (207)
p38 MAPK

>  <Form> (207)
Free Base

>  <CAS> (207)
285983-48-4

>  <URL> (207)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Apixaban.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (208)
357

>  <Formula> (208)
C25H25N5O4

>  <MolWeight> (208)
459.4971

>  <Cat> (208)
S1593

>  <Name> (208)
Apixaban

>  <Synonyms> (208)
N/A

>  <Target> (208)
Factor Xa 

>  <Form> (208)
Free Base

>  <CAS> (208)
503612-47-3

>  <URL> (208)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

$$$$
Semagacestat.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (209)
358

>  <Formula> (209)
C19H27N3O4

>  <MolWeight> (209)
361.43538

>  <Cat> (209)
S1594

>  <Name> (209)
Semagacestat (LY450139)

>  <Synonyms> (209)
LY-450139, LY450139

>  <Target> (209)
Gamma-secretase

>  <Form> (209)
Free Base

>  <CAS> (209)
425386-60-3

>  <URL> (209)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (210)
360

>  <Formula> (210)
C27H30Cl2F2N6O

>  <MolWeight> (210)
563.4695064

>  <Cat> (210)
S2686

>  <Name> (210)
NVP-BSK805 2HCl

>  <Synonyms> (210)
N/A

>  <Target> (210)
JAK

>  <Form> (210)
HCl

>  <CAS> (210)
1092499-93-8 (free base)

>  <URL> (210)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/10282011172D

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    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (211)
368

>  <Formula> (211)
C29H35NO2

>  <MolWeight> (211)
429.5937

>  <Cat> (211)
S2606

>  <Name> (211)
Mifepristone (Mifeprex)

>  <Synonyms> (211)
RU-486, Mifegyne 

>  <Target> (211)
Estrogen/progestogen Receptor

>  <Form> (211)
Free Base

>  <CAS> (211)
84371-65-3

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/10282011172D

 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> (212)
374

>  <Formula> (212)
C5H9NO3S

>  <MolWeight> (212)
163.19486

>  <Cat> (212)
S1623

>  <Name> (212)
Acetylcysteine

>  <Synonyms> (212)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (212)
AChR

>  <Form> (212)
Free Base

>  <CAS> (212)
616-91-1

>  <URL> (212)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
Naproxen sodium.cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (213)
376

>  <Formula> (213)
C14H13NaO3

>  <MolWeight> (213)
252.24099

>  <Cat> (213)
S1626

>  <Name> (213)
Naproxen Sodium

>  <Synonyms> (213)
Anaprox, Naprelan 

>  <Target> (213)
COX

>  <Form> (213)
Sodium Salt

>  <CAS> (213)
26159-34-2

>  <URL> (213)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (214)
377

>  <Formula> (214)
C12H9N3O5S

>  <MolWeight> (214)
307.28196

>  <Cat> (214)
S1627

>  <Name> (214)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (214)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (214)
Others

>  <Form> (214)
Free Base

>  <CAS> (214)
55981-09-4

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

$$$$
ALLI (orlistat).cdx
csChFnd80/10282011172D

 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> (215)
379

>  <Formula> (215)
C29H53NO5

>  <MolWeight> (215)
495.73482

>  <Cat> (215)
S1629

>  <Name> (215)
Orlistat (Alli, Xenical)

>  <Synonyms> (215)
Tetrahydrolipstatin

>  <Target> (215)
Lipase

>  <Form> (215)
Free Base

>  <CAS> (215)
96829-58-2

>  <URL> (215)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/10282011172D

 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> (216)
380

>  <Formula> (216)
C5H4N4O

>  <MolWeight> (216)
136.11146

>  <Cat> (216)
S1630

>  <Name> (216)
Allopurinol (Zyloprim)

>  <Synonyms> (216)
Aloprim

>  <Target> (216)
Others

>  <Form> (216)
Free Base

>  <CAS> (216)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/10282011172D

 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> (217)
381

>  <Formula> (217)
C5H4N4NaO+

>  <MolWeight> (217)
159.10123

>  <Cat> (217)
S1631

>  <Name> (217)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (217)
 Lopurin, Zyloprim, Aloprim

>  <Target> (217)
Others

>  <Form> (217)
Sodium Salt

>  <CAS> (217)
17795-21-0

>  <URL> (217)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (218)
383

>  <Formula> (218)
C13H18O2

>  <MolWeight> (218)
206.28082

>  <Cat> (218)
S1638

>  <Name> (218)
Ibuprofen (Advil)

>  <Synonyms> (218)
Brufen, Nurofen, Motrin 

>  <Target> (218)
COX

>  <Form> (218)
Free Base

>  <CAS> (218)
15687-27-1

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

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (219)
388

>  <Formula> (219)
C16H14O3

>  <MolWeight> (219)
254.28056

>  <Cat> (219)
S1645

>  <Name> (219)
Ketoprofen (Actron)

>  <Synonyms> (219)
Orudis, Oruvail 

>  <Target> (219)
COX

>  <Form> (219)
Free Base

>  <CAS> (219)
22071-15-4

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

$$$$
Adenosine.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (220)
389

>  <Formula> (220)
C10H13N5O4

>  <MolWeight> (220)
267.24132

>  <Cat> (220)
S1647

>  <Name> (220)
Adenosine (Adenocard)

>  <Synonyms> (220)
Adenocard

>  <Target> (220)
Others

>  <Form> (220)
Free Base

>  <CAS> (220)
58-61-7

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

$$$$
Artemisinin.cdx
csChFnd80/10282011172D

 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> (221)
390

>  <Formula> (221)
C15H22O5

>  <MolWeight> (221)
282.33218

>  <Cat> (221)
S1282

>  <Name> (221)
Artemisinin

>  <Synonyms> (221)
Qinghaosu

>  <Target> (221)
Antifection

>  <Form> (221)
Free Base

>  <CAS> (221)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/10282011172D

 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> (222)
391

>  <Formula> (222)
C19H28O8

>  <MolWeight> (222)
384.42082

>  <Cat> (222)
S2265

>  <Name> (222)
Artesunate

>  <Synonyms> (222)
N/A

>  <Target> (222)
STAT

>  <Form> (222)
Free Base

>  <CAS> (222)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/10282011172D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (223)
392

>  <Formula> (223)
C32H34O10

>  <MolWeight> (223)
578.60636

>  <Cat> (223)
S2812

>  <Name> (223)
AT101

>  <Synonyms> (223)
N/A

>  <Target> (223)
Bcl-2

>  <Form> (223)
Free Base

>  <CAS> (223)
866541-93-7

>  <URL> (223)
http://www.selleckchem.com/products/at101.html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/10282011172D

 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> (224)
395

>  <Formula> (224)
C13H12O2

>  <MolWeight> (224)
200.23318

>  <Cat> (224)
S1652

>  <Name> (224)
Monobenzone (Benoquin)

>  <Synonyms> (224)
Benoquin

>  <Target> (224)
Tyrosinase

>  <Form> (224)
Free Base

>  <CAS> (224)
103-16-2

>  <URL> (224)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/10282011172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (225)
396

>  <Formula> (225)
C20H28O2

>  <MolWeight> (225)
300.43512

>  <Cat> (225)
S1653

>  <Name> (225)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (225)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (225)
Retinoid Receptor

>  <Form> (225)
Free Base

>  <CAS> (225)
302-79-4

>  <URL> (225)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (226)
397

>  <Formula> (226)
C19H20N2O2

>  <MolWeight> (226)
308.3743

>  <Cat> (226)
S1654

>  <Name> (226)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (226)
Bute, Butazolidin, Butatron 

>  <Target> (226)
COX

>  <Form> (226)
Free Base

>  <CAS> (226)
50-33-9

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (227)
398

>  <Formula> (227)
C24H21F2NO3

>  <MolWeight> (227)
409.4252464

>  <Cat> (227)
S1655

>  <Name> (227)
Ezetimibe (Zetia)

>  <Synonyms> (227)
Zetia, Ezetrol

>  <Target> (227)
Others

>  <Form> (227)
Free Base

>  <CAS> (227)
163222-33-1

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

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/10282011172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (228)
400

>  <Formula> (228)
C19H21N3O5

>  <MolWeight> (228)
371.38714

>  <Cat> (228)
S1662

>  <Name> (228)
Isradipine (Dynacirc)

>  <Synonyms> (228)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin 

>  <Target> (228)
Calcium Channel

>  <Form> (228)
Free Base

>  <CAS> (228)
75695-93-1

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

$$$$
Pregnenolone.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (229)
405

>  <Formula> (229)
C21H32O2

>  <MolWeight> (229)
316.47758

>  <Cat> (229)
S1914

>  <Name> (229)
Pregnenolone

>  <Synonyms> (229)
N/A

>  <Target> (229)
Estrogen/progestogen Receptor

>  <Form> (229)
Free Base

>  <CAS> (229)
145-13-1

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

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/10282011172D

 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> (230)
408

>  <Formula> (230)
C11H12Cl2N2O5

>  <MolWeight> (230)
323.12938

>  <Cat> (230)
S1677

>  <Name> (230)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (230)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (230)
Antifection

>  <Form> (230)
Free Base

>  <CAS> (230)
56-75-7

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/10282011172D

 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> (231)
410

>  <Formula> (231)
C7H7NO3

>  <MolWeight> (231)
153.13538

>  <Cat> (231)
S1681

>  <Name> (231)
Mesalamine (Lialda)

>  <Synonyms> (231)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (231)
I¦ÊB/IKK

>  <Form> (231)
Free Base

>  <CAS> (231)
89-57-6

>  <URL> (231)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/10282011172D

 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> (232)
416

>  <Formula> (232)
C6H14O6S2

>  <MolWeight> (232)
246.30176

>  <Cat> (232)
S1692

>  <Name> (232)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (232)
Myleran, Busulfex

>  <Target> (232)
NULL

>  <Form> (232)
Free Base

>  <CAS> (232)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/10282011172D

 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> (233)
417

>  <Formula> (233)
C9H11F2N3O4

>  <MolWeight> (233)
263.1981464

>  <Cat> (233)
S1714

>  <Name> (233)
Gemcitabine (Gemzar)

>  <Synonyms> (233)
Gemzar

>  <Target> (233)
Autophagy,DNA/RNA Synthesis

>  <Form> (233)
Free Base

>  <CAS> (233)
95058-81-4 

>  <URL> (233)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/10282011172D

 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> (234)
418

>  <Formula> (234)
C15H12N2O

>  <MolWeight> (234)
236.26858

>  <Cat> (234)
S1693

>  <Name> (234)
Carbamazepine (Carbatrol)

>  <Synonyms> (234)
Equetro, Tegretol, Biston 

>  <Target> (234)
Autophagy,Sodium Channel

>  <Form> (234)
Free Base

>  <CAS> (234)
298-46-4

>  <URL> (234)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/10282011172D

 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> (235)
419

>  <Formula> (235)
C21H30O5

>  <MolWeight> (235)
362.4599

>  <Cat> (235)
S1696

>  <Name> (235)
Hydrocortisone (Cortisol)

>  <Synonyms> (235)
Cortisol

>  <Target> (235)
Glucocorticoid Receptor

>  <Form> (235)
Free Base

>  <CAS> (235)
50-23-7

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10282011172D

 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> (236)
422

>  <Formula> (236)
C16H31NaO4

>  <MolWeight> (236)
310.40471

>  <Cat> (236)
S1703

>  <Name> (236)
Divalproex sodium

>  <Synonyms> (236)
Depakote, Epival

>  <Target> (236)
HDAC

>  <Form> (236)
Sodium Salt

>  <CAS> (236)
76584-70-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (237)
426

>  <Formula> (237)
C21H15N3O4

>  <MolWeight> (237)
373.3615

>  <Cat> (237)
S1712

>  <Name> (237)
Deferasirox (Exjade)

>  <Synonyms> (237)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (237)
P450 (e.g. CYP17)

>  <Form> (237)
Free Base

>  <CAS> (237)
201530-41-8

>  <URL> (237)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (238)
428

>  <Formula> (238)
C15H13N3O4S

>  <MolWeight> (238)
331.34642

>  <Cat> (238)
S1713

>  <Name> (238)
Piroxicam (Feldene)

>  <Synonyms> (238)
Roxam

>  <Target> (238)
COX 

>  <Form> (238)
Free Base

>  <CAS> (238)
36322-90-4

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/10282011172D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (239)
430

>  <Formula> (239)
C23H28ClN3O5S

>  <MolWeight> (239)
494.00352

>  <Cat> (239)
S1716

>  <Name> (239)
Glyburide (Glibenclamide)

>  <Synonyms> (239)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide 

>  <Target> (239)
Potassium Channel

>  <Form> (239)
Free Base

>  <CAS> (239)
10238-21-8 

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

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (240)
434

>  <Formula> (240)
C19H16ClNO4

>  <MolWeight> (240)
357.78764

>  <Cat> (240)
S1723

>  <Name> (240)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (240)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (240)
COX

>  <Form> (240)
Free Base

>  <CAS> (240)
53-86-1

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

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (241)
436

>  <Formula> (241)
C15H22O3

>  <MolWeight> (241)
250.33338

>  <Cat> (241)
S1729

>  <Name> (241)
Gemfibrozil (Lopid)

>  <Synonyms> (241)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (241)
PPAR

>  <Form> (241)
Free Base

>  <CAS> (241)
25812-30-0

>  <URL> (241)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (242)
439

>  <Formula> (242)
C14H13N3O4S2

>  <MolWeight> (242)
351.40072

>  <Cat> (242)
S1734

>  <Name> (242)
Meloxicam (Mobic)

>  <Synonyms> (242)
Metacam, Parocin 

>  <Target> (242)
COX

>  <Form> (242)
Free Base

>  <CAS> (242)
71125-38-7

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

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10282011172D

 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> (243)
441

>  <Formula> (243)
C11H15NO5

>  <MolWeight> (243)
241.2405

>  <Cat> (243)
S1736

>  <Name> (243)
Methocarbamol (Robaxin)

>  <Synonyms> (243)
Robaxin

>  <Target> (243)
Carbonic Anhydrase

>  <Form> (243)
Free Base

>  <CAS> (243)
532-03-6

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/10282011172D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (244)
442

>  <Formula> (244)
C33H30N4O2

>  <MolWeight> (244)
514.6169

>  <Cat> (244)
S1738

>  <Name> (244)
Telmisartan (Micardis)

>  <Synonyms> (244)
Targit

>  <Target> (244)
RAAS

>  <Form> (244)
Free Base

>  <CAS> (244)
144701-48-4

>  <URL> (244)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/10282011172D

 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> (245)
443

>  <Formula> (245)
C10H7N3S

>  <MolWeight> (245)
201.24768

>  <Cat> (245)
S1739

>  <Name> (245)
Thiabendazole

>  <Synonyms> (245)
Mintezol, Equizole

>  <Target> (245)
P450 (e.g. CYP17)

>  <Form> (245)
Free Base

>  <CAS> (245)
148-79-8

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

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/10282011172D

 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> (246)
446

>  <Formula> (246)
C21H26N2O7

>  <MolWeight> (246)
418.44034

>  <Cat> (246)
S1747

>  <Name> (246)
Nimodipine (Nimotop)

>  <Synonyms> (246)
Nimotop

>  <Target> (246)
Autophagy,Calcium Channel

>  <Form> (246)
Free Base

>  <CAS> (246)
66085-59-4

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/10282011172D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (247)
448

>  <Formula> (247)
C50H46CaF2N2O8

>  <MolWeight> (247)
880.9836464

>  <Cat> (247)
S1759

>  <Name> (247)
Pitavastatin calcium (Livalo)

>  <Synonyms> (247)
Livalo

>  <Target> (247)
HMG-CoA Reductase

>  <Form> (247)
Calcium salt

>  <CAS> (247)
147526-32-7

>  <URL> (247)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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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
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (248)
449

>  <Formula> (248)
C5H5N3O

>  <MolWeight> (248)
123.1127

>  <Cat> (248)
S1762

>  <Name> (248)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (248)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (248)
Antifection

>  <Form> (248)
Free Base

>  <CAS> (248)
98-96-4

>  <URL> (248)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/10282011172D

 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
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    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
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
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 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
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 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
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 28 13  1  0  0  0  0
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 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> (249)
454

>  <Formula> (249)
C22H24N2O9

>  <MolWeight> (249)
460.43396

>  <Cat> (249)
S1773

>  <Name> (249)
Oxytetracycline (Terramycin)

>  <Synonyms> (249)
Terramycin, Liquamycin

>  <Target> (249)
NULL

>  <Form> (249)
Free Base

>  <CAS> (249)
79-57-2

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

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/10282011172D

 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> (250)
455

>  <Formula> (250)
C5H5N5S

>  <MolWeight> (250)
167.1917

>  <Cat> (250)
S1774

>  <Name> (250)
Thioguanine

>  <Synonyms> (250)
6-Thioguanine

>  <Target> (250)
Others

>  <Form> (250)
Free Base

>  <CAS> (250)
154-42-7

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

$$$$
Thiotepa.cdx
csChFnd80/10282011172D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  2  8  1  0  0  0  0
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  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (251)
456

>  <Formula> (251)
C6H12N3PS

>  <MolWeight> (251)
189.218341

>  <Cat> (251)
S1775

>  <Name> (251)
Thiotepa (Thioplex)

>  <Synonyms> (251)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (251)
Others

>  <Form> (251)
Free Base

>  <CAS> (251)
52-24-4

>  <URL> (251)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/10282011172D

 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
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    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> (252)
458

>  <Formula> (252)
C10H11F3N2O5

>  <MolWeight> (252)
296.1999496

>  <Cat> (252)
S1778

>  <Name> (252)
Trifluridine (Viroptic)

>  <Synonyms> (252)
Viroptic, Trifluorothymidine

>  <Target> (252)
NULL

>  <Form> (252)
Free Base

>  <CAS> (252)
70-00-8

>  <URL> (252)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/10282011172D

 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
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  1  6  1  1  0  0  0
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  2  8  1  6  0  0  0
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  8 10  1  0  0  0  0
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 11 16  2  0  0  0  0
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M  END
>  <Mol_ID> (253)
459

>  <Formula> (253)
C8H12N4O5

>  <MolWeight> (253)
244.20468

>  <Cat> (253)
S1782

>  <Name> (253)
Azacitidine (Vidaza)

>  <Synonyms> (253)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (253)
DNA/RNA Synthesis

>  <Form> (253)
Free Base

>  <CAS> (253)
320-67-2

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

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/10282011172D

 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
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    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
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  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
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 15 11  1  0  0  0  0
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 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (254)
460

>  <Formula> (254)
C10H13N5O4

>  <MolWeight> (254)
267.24132

>  <Cat> (254)
S1784

>  <Name> (254)
Vidarabine (Vira-A)

>  <Synonyms> (254)
Vira-A

>  <Target> (254)
5-alpha Reductase 

>  <Form> (254)
Free Base

>  <CAS> (254)
5536-17-4

>  <URL> (254)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
VUMON (teniposide).cdx
csChFnd80/10282011172D

 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
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   14.3233    2.0927    0.0000 C   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
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    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (255)
461

>  <Formula> (255)
C32H32O13S

>  <MolWeight> (255)
656.65368

>  <Cat> (255)
S1787

>  <Name> (255)
Teniposide (Vumon)

>  <Synonyms> (255)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (255)
Topoisomerase

>  <Form> (255)
Free Base

>  <CAS> (255)
29767-20-2

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

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/10282011172D

 57 62  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (256)
462

>  <Formula> (256)
C43H51N3O11

>  <MolWeight> (256)
785.87854

>  <Cat> (256)
S1790

>  <Name> (256)
Rifaximin (Xifaxan)

>  <Synonyms> (256)
Rifacol, Fatroximin

>  <Target> (256)
DNA/RNA Synthesis

>  <Form> (256)
Free Base

>  <CAS> (256)
80621-81-4

>  <URL> (256)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10282011172D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (257)
463

>  <Formula> (257)
C25H38O5

>  <MolWeight> (257)
418.56622

>  <Cat> (257)
S1792

>  <Name> (257)
Simvastatin (Zocor)

>  <Synonyms> (257)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (257)
HMG-CoA Reductase

>  <Form> (257)
Free Base

>  <CAS> (257)
79902-63-9

>  <URL> (257)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (258)
465

>  <Formula> (258)
C20H21ClO4

>  <MolWeight> (258)
360.83134

>  <Cat> (258)
S1794

>  <Name> (258)
Fenofibrate (Tricor, Trilipix)

>  <Synonyms> (258)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide 

>  <Target> (258)
NULL

>  <Form> (258)
Free Base

>  <CAS> (258)
49562-28-9

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

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/10282011172D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (259)
467

>  <Formula> (259)
C13H23ClN4O3S

>  <MolWeight> (259)
350.86472

>  <Cat> (259)
S1801

>  <Name> (259)
Ranitidine Hydrochloride

>  <Synonyms> (259)
AH19065

>  <Target> (259)
Histamine Receptor antagonist

>  <Form> (259)
Hydrochloride

>  <CAS> (259)
66357-59-3

>  <URL> (259)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
ADALAT (nifedipine).cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (260)
470

>  <Formula> (260)
C17H18N2O6

>  <MolWeight> (260)
346.33462

>  <Cat> (260)
S1808

>  <Name> (260)
Nifedipine (Adalat)

>  <Synonyms> (260)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia 

>  <Target> (260)
Calcium Channel

>  <Form> (260)
Free Base

>  <CAS> (260)
21829-25-4

>  <URL> (260)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

$$$$
Baricitinib.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (261)
472

>  <Formula> (261)
C16H17N7O2S

>  <MolWeight> (261)
371.41688

>  <Cat> (261)
S2851

>  <Name> (261)
Baricitinib (LY3009104)

>  <Synonyms> (261)
INCB 28050

>  <Target> (261)
JAK

>  <Form> (261)
Free Base

>  <CAS> (261)
1187594-09-7

>  <URL> (261)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CEENU (lomustine).cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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M  END
>  <Mol_ID> (262)
476

>  <Formula> (262)
C9H16ClN3O2

>  <MolWeight> (262)
233.69524

>  <Cat> (262)
S1840

>  <Name> (262)
Lomustine (CeeNU)

>  <Synonyms> (262)
CCNU 

>  <Target> (262)
DNA/RNA Synthesis

>  <Form> (262)
Free Base

>  <CAS> (262)
13010-47-4

>  <URL> (262)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
clemastine fumarate.cdx
csChFnd80/10282011172D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  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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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
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 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (263)
479

>  <Formula> (263)
C25H30ClNO5

>  <MolWeight> (263)
459.9624

>  <Cat> (263)
S1847

>  <Name> (263)
Clemastine Fumarate

>  <Synonyms> (263)
Tavist, Agasten 

>  <Target> (263)
Histamine Receptor

>  <Form> (263)
Fumarate

>  <CAS> (263)
14976-57-9

>  <URL> (263)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

$$$$
Daidzein.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (264)
480

>  <Formula> (264)
C15H10O4

>  <MolWeight> (264)
254.2375

>  <Cat> (264)
S1849

>  <Name> (264)
Daidzein

>  <Synonyms> (264)
N/A

>  <Target> (264)
Others

>  <Form> (264)
Free Base

>  <CAS> (264)
486-66-8 

>  <URL> (264)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Methylthiouracil.cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (265)
481

>  <Formula> (265)
C5H6N2OS

>  <MolWeight> (265)
142.17894

>  <Cat> (265)
S3138

>  <Name> (265)
Methylthiouracil

>  <Synonyms> (265)
N/A

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <CAS> (265)
20547

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/10282011172D

 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
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  5  6  2  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (266)
482

>  <Formula> (266)
C6H7N3O

>  <MolWeight> (266)
137.13928

>  <Cat> (266)
S1937

>  <Name> (266)
Isoniazid (Tubizid)

>  <Synonyms> (266)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (266)
Angiogenesis

>  <Form> (266)
Free Base

>  <CAS> (266)
54-85-3

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

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
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 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
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  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (267)
483

>  <Formula> (267)
C18H20FN3O4

>  <MolWeight> (267)
361.3675032

>  <Cat> (267)
S1940

>  <Name> (267)
Levofloxacin (Levaquin)

>  <Synonyms> (267)
Fluoroquinolone

>  <Target> (267)
Topoisomerase

>  <Form> (267)
Free Base

>  <CAS> (267)
100986-85-4

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

$$$$
MENADIONE (menadione).cdx
csChFnd80/10282011172D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 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> (268)
485

>  <Formula> (268)
C11H8O2

>  <MolWeight> (268)
172.18002

>  <Cat> (268)
S1949

>  <Name> (268)
Menadione

>  <Synonyms> (268)
Vitamin K3

>  <Target> (268)
DNA/RNA Synthesis,phosphatase

>  <Form> (268)
Free Base

>  <CAS> (268)
58-27-5

>  <URL> (268)
http://www.selleckchem.com/products/Menadione.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/10282011172D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (269)
486

>  <Formula> (269)
C4H12ClN5

>  <MolWeight> (269)
165.62458

>  <Cat> (269)
S1950

>  <Name> (269)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (269)
Glucophage, Riomet, Diabex

>  <Target> (269)
Others

>  <Form> (269)
Hydrochloride

>  <CAS> (269)
1115-70-4

>  <URL> (269)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/10282011172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (270)
487

>  <Formula> (270)
C12H8O4

>  <MolWeight> (270)
216.18952

>  <Cat> (270)
S1952

>  <Name> (270)
Methoxsalen (Oxsoralen)

>  <Synonyms> (270)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (270)
P450 (e.g. CYP17)

>  <Form> (270)
Free Base

>  <CAS> (270)
298-81-7

>  <URL> (270)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10282011172D

 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
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   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
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   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (271)
492

>  <Formula> (271)
C32H37NO8

>  <MolWeight> (271)
563.63808

>  <Cat> (271)
S1972

>  <Name> (271)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (271)
Istubal

>  <Target> (271)
Estrogen/progestogen Receptor

>  <Form> (271)
Citrate

>  <CAS> (271)
54965-24-1

>  <URL> (271)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (272)
495

>  <Formula> (272)
C7H10N2OS

>  <MolWeight> (272)
170.2321

>  <Cat> (272)
S1988

>  <Name> (272)
Propylthiouracil

>  <Synonyms> (272)
6-n-Propylthiouracil

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <CAS> (272)
51-52-5

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

$$$$
pyrimethamine.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (273)
499

>  <Formula> (273)
C12H13ClN4

>  <MolWeight> (273)
248.71142

>  <Cat> (273)
S2006

>  <Name> (273)
Pyrimethamine

>  <Synonyms> (273)
Daraprim

>  <Target> (273)
NULL

>  <Form> (273)
Free Base

>  <CAS> (273)
58-14-0

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

$$$$
Sulindac.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (274)
500

>  <Formula> (274)
C20H17FO3S

>  <MolWeight> (274)
356.4105832

>  <Cat> (274)
S2007

>  <Name> (274)
Sulindac (Clinoril)

>  <Synonyms> (274)
Clinoril, Aflodac, Sulreuma

>  <Target> (274)
NULL

>  <Form> (274)
Free Base

>  <CAS> (274)
38194-50-2

>  <URL> (274)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/10282011172D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (275)
503

>  <Formula> (275)
C25H22O10

>  <MolWeight> (275)
482.43618

>  <Cat> (275)
S2357

>  <Name> (275)
Silibinin (Silybin)

>  <Synonyms> (275)
Silybin

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <CAS> (275)
22888-70-6

>  <URL> (275)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/10282011172D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
504

>  <Formula> (276)
C25H22O10

>  <MolWeight> (276)
482.43618

>  <Cat> (276)
S2358

>  <Name> (276)
Silymarin (Silybin B)

>  <Synonyms> (276)
Silybin B, Silibinin B

>  <Target> (276)
NULL

>  <Form> (276)
Free Base

>  <CAS> (276)
65666-07-1

>  <URL> (276)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/10282011172D

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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  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> (277)
507

>  <Formula> (277)
C20H20O7

>  <MolWeight> (277)
372.3686

>  <Cat> (277)
S2363

>  <Name> (277)
Tangeretin (Tangeritin)

>  <Synonyms> (277)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (277)
ROS

>  <Form> (277)
Free Base

>  <CAS> (277)
481-53-8

>  <URL> (277)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone IIA.cdx
csChFnd80/10282011172D

 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> (278)
509

>  <Formula> (278)
C19H18O3

>  <MolWeight> (278)
294.34442

>  <Cat> (278)
S2365

>  <Name> (278)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (278)
Tanshinone B, Tanshinone II

>  <Target> (278)
Lipase

>  <Form> (278)
Free Base

>  <CAS> (278)
568-72-9

>  <URL> (278)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Troxerutin.cdx
csChFnd80/10282011172D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (279)
511

>  <Formula> (279)
C33H42O19

>  <MolWeight> (279)
742.67518

>  <Cat> (279)
S2369

>  <Name> (279)
Troxerutin

>  <Synonyms> (279)
Trihydroxyethylrutin, Troxerutin

>  <Target> (279)
Thrombin

>  <Form> (279)
Free Base

>  <CAS> (279)
7085-55-4

>  <URL> (279)
http://www.selleckchem.com/products/Troxerutin.html

$$$$

csChFnd80/10282011172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 22 25  1  1  0  0  0
 18 26  1  1  0  0  0
  9 27  1  1  0  0  0
  5 28  1  1  0  0  0
  2 29  1  1  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 21 33  1  6  0  0  0
 17 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (280)
512

>  <Formula> (280)
C30H48O3

>  <MolWeight> (280)
456.70032

>  <Cat> (280)
S2370

>  <Name> (280)
Ursolic acid (Malol)

>  <Synonyms> (280)
Malol, Prunol, Urson

>  <Target> (280)
Others

>  <Form> (280)
Free Base

>  <CAS> (280)
77-52-1

>  <URL> (280)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Vanillylacetone.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    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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M  END
>  <Mol_ID> (281)
513

>  <Formula> (281)
C11H14O3

>  <MolWeight> (281)
194.22706

>  <Cat> (281)
S2371

>  <Name> (281)
Vanillylacetone

>  <Synonyms> (281)
N/A

>  <Target> (281)
Others

>  <Form> (281)
Free Base

>  <CAS> (281)
122-48-5

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

$$$$
Aloin.cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (282)
517

>  <Formula> (282)
C21H22O9

>  <MolWeight> (282)
418.39398

>  <Cat> (282)
S2375

>  <Name> (282)
Aloin (Barbaloin)

>  <Synonyms> (282)
Barbaloin

>  <Target> (282)
Tyrosinase

>  <Form> (282)
Free Base

>  <CAS> (282)
1415-73-2 

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

$$$$
Dioscin.cdx
csChFnd80/10282011172D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (283)
521

>  <Formula> (283)
C45H72O16

>  <MolWeight> (283)
869.04358

>  <Cat> (283)
S2379

>  <Name> (283)
Dioscin (Collettiside III)

>  <Synonyms> (283)
Collettiside III, CCRIS 4123 

>  <Target> (283)
Others

>  <Form> (283)
Free Base

>  <CAS> (283)
19057-60-4 

>  <URL> (283)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (284)
522

>  <Formula> (284)
C16H12O6

>  <MolWeight> (284)
300.26288

>  <Cat> (284)
S2380

>  <Name> (284)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (284)
Luteolin 4-methyl ether

>  <Target> (284)
P450 (e.g. CYP17)

>  <Form> (284)
Free Base

>  <CAS> (284)
520-34-3

>  <URL> (284)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Indirubin.cdx
csChFnd80/10282011172D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
527

>  <Formula> (285)
C16H10N2O2

>  <MolWeight> (285)
262.2628

>  <Cat> (285)
S2386

>  <Name> (285)
Indirubin

>  <Synonyms> (285)
N/A

>  <Target> (285)
GSK-3

>  <Form> (285)
Free Base

>  <CAS> (285)
479-41-4 

>  <URL> (285)
http://www.selleckchem.com/products/Indirubin.html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/10282011172D

 42 45  0  0  0  0  0  0  0  0999 V2000
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 21 20  1  1  0  0  0
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M  END
>  <Mol_ID> (286)
530

>  <Formula> (286)
C27H34O14

>  <MolWeight> (286)
582.55046

>  <Cat> (286)
S2389

>  <Name> (286)
Naringin Dihydrochalcone (Naringin DC)

>  <Synonyms> (286)
Naringin DC

>  <Target> (286)
Phospholipase (e.g. PLA)

>  <Form> (286)
Free Base

>  <CAS> (286)
18916-17-1

>  <URL> (286)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Nimesulide.cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 21  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (287)
533

>  <Formula> (287)
C13H12N2O5S

>  <MolWeight> (287)
308.30978

>  <Cat> (287)
S2040

>  <Name> (287)
Nimesulide

>  <Synonyms> (287)
N/A

>  <Target> (287)
COX

>  <Form> (287)
Free Base

>  <CAS> (287)
51803-78-2

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

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (288)
537

>  <Formula> (288)
C19H21ClN2O3S

>  <MolWeight> (288)
392.89964

>  <Cat> (288)
S2046

>  <Name> (288)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (288)
N/A 

>  <Target> (288)
P450 (e.g. CYP17)

>  <Form> (288)
Hydrochloride

>  <CAS> (288)
112529-15-4

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

$$$$
AMG 458.cdx
csChFnd80/10282011172D

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c-Met

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913376-83-7 

>  <URL> (289)
http://www.selleckchem.com/products/amg458.html

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CDK

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Free Base

>  <CAS> (290)
802539-81-7

>  <URL> (290)
http://www.selleckchem.com/products/pha-848125.html

$$$$
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Enoxacin (Penetrex)

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Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

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Topoisomerase

>  <Form> (291)
Free Base

>  <CAS> (291)
74011-58-8

>  <URL> (291)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
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Onalespib (AT13387)

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N/A

>  <Target> (292)
HSP

>  <Form> (292)
Free Base

>  <CAS> (292)
912999-49-6

>  <URL> (292)
http://www.selleckchem.com/products/at13387.html

$$$$
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HSP

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888216-25-9

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>  <Mol_ID> (297)
555

>  <Formula> (297)
C32H29F3N6O6

>  <MolWeight> (297)
650.6044696

>  <Cat> (297)
S2749

>  <Name> (297)
NVP-BGT226

>  <Synonyms> (297)
N/A 

>  <Target> (297)
PI3K, mTOR

>  <Form> (297)
Maleate

>  <CAS> (297)
1245537-68-1

>  <URL> (297)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (298)
557

>  <Formula> (298)
C25H21N7O3

>  <MolWeight> (298)
467.47934

>  <Cat> (298)
S1219

>  <Name> (298)
YM201636

>  <Synonyms> (298)
N/A

>  <Target> (298)
PI3K 

>  <Form> (298)
Free Base

>  <CAS> (298)
371942-69-7

>  <URL> (298)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (299)
558

>  <Formula> (299)
C14H13BrN2O

>  <MolWeight> (299)
305.16982

>  <Cat> (299)
S1234

>  <Name> (299)
AG-1024 

>  <Synonyms> (299)
N/A 

>  <Target> (299)
IGF-1R

>  <Form> (299)
Free Base

>  <CAS> (299)
65678-07-1

>  <URL> (299)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/10282011172D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (300)
559

>  <Formula> (300)
C25H30ClI2NO3

>  <MolWeight> (300)
681.77254

>  <Cat> (300)
S1979

>  <Name> (300)
Amiodarone HCl

>  <Synonyms> (300)
N/A

>  <Target> (300)
Potassium Channel

>  <Form> (300)
Hydrochloride

>  <CAS> (300)
19774-82-4

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

$$$$
KW-2478.cdx
csChFnd80/10282011172D

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PI3K

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5142-23-4

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$$$$
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702675-74-9

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$$$$
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$$$$
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Transferases

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48208-26-0

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TGF-beta/Smad 

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694433-59-5

>  <URL> (310)
http://www.selleckchem.com/products/sb-505124.html

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Nocodazole.cdx
csChFnd80/10282011172D

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Nocodazole

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31430-18-9

>  <URL> (311)
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95809-78-2

>  <URL> (312)
http://www.selleckchem.com/products/cpi-613.html

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1373615-35-0

>  <URL> (313)
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213261-59-7

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mTOR

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1009298-59-2

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248281-84-7

>  <URL> (317)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

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477600-75-2

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Microtubule Associated

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Free Base

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183133-96-2

>  <URL> (320)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

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Bufexamac.cdx
csChFnd80/10282011172D

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HDAC 

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2438-72-4

>  <URL> (321)
http://www.selleckchem.com/products/bufexamac.html

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Lamotrigine.cdx
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84057-84-1

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

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Piceatannol

>  <Synonyms> (324)
N/A 

>  <Target> (324)
Others

>  <Form> (324)
Free Base

>  <CAS> (324)
10083-24-6

>  <URL> (324)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (325)
601

>  <Formula> (325)
C25H22N6O2

>  <MolWeight> (325)
438.48118

>  <Cat> (325)
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>  <Name> (325)
Sotrastaurin (AEB071)

>  <Synonyms> (325)
N/A 

>  <Target> (325)
PKC 

>  <Form> (325)
Free Base

>  <CAS> (325)
425637-18-9

>  <URL> (325)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
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>  <Mol_ID> (326)
603

>  <Formula> (326)
C27H31Br2ClN4O2

>  <MolWeight> (326)
638.82164

>  <Cat> (326)
S2797

>  <Name> (326)
Lonafarnib (SCH66336)

>  <Synonyms> (326)
N/A 

>  <Target> (326)
Transferase

>  <Form> (326)
Free Base

>  <CAS> (326)
193275-84-2

>  <URL> (326)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
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>  <Mol_ID> (327)
604

>  <Formula> (327)
C27H44O7

>  <MolWeight> (327)
480.63406

>  <Cat> (327)
S2417

>  <Name> (327)
20-Hydroxyecdysone

>  <Synonyms> (327)
N/A 

>  <Target> (327)
Others

>  <Form> (327)
Free Base

>  <CAS> (327)
5289-74-7

>  <URL> (327)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
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M  END
>  <Mol_ID> (328)
606

>  <Formula> (328)
C26H22N2O2

>  <MolWeight> (328)
394.46508

>  <Cat> (328)
S2804

>  <Name> (328)
Sirtinol

>  <Synonyms> (328)
N/A 

>  <Target> (328)
Sirtuin 

>  <Form> (328)
Free Base

>  <CAS> (328)
410536-97-9

>  <URL> (328)
http://www.selleckchem.com/products/sirtinol.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/10282011172D

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (329)
608

>  <Formula> (329)
C26H32N2O

>  <MolWeight> (329)
388.54508

>  <Cat> (329)
S2803

>  <Name> (329)
Galeterone (TOK-001)

>  <Synonyms> (329)
VN124-1 

>  <Target> (329)
Androgen Receptor, P450

>  <Form> (329)
Free Base

>  <CAS> (329)
851983-85-2

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (330)
610

>  <Formula> (330)
C41H42N4O8

>  <MolWeight> (330)
718.79418

>  <Cat> (330)
S1786

>  <Name> (330)
Verteporfin (Visudyne)

>  <Synonyms> (330)
Visudyne

>  <Target> (330)
5-alpha Reductase 

>  <Form> (330)
Free Base

>  <CAS> (330)
129497-78-5

>  <URL> (330)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/10282011172D

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C38H54N6O11S

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Atazanavir sulfate

>  <Synonyms> (331)
BMS-232632-05, Reyataz 

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HIV Protease

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Sulfate

>  <CAS> (331)
229975-97-7

>  <URL> (331)
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Ipatasertib (GDC-0068)

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N/A 

>  <Target> (332)
Akt 

>  <Form> (332)
Free Base

>  <CAS> (332)
1001264-89-6

>  <URL> (332)
http://www.selleckchem.com/products/gdc-0068.html

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C24H15F3N4O

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N/A 

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mTOR

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Free Base

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1223001-51-1

>  <URL> (333)
http://www.selleckchem.com/products/torin-2.html

$$$$
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csChFnd80/10282011172D

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PI3K

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1217486-61-7

>  <URL> (334)
http://www.selleckchem.com/products/byl719.html

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619

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C17H25N3O2

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Vildagliptin (LAF-237)

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Galvus 

>  <Target> (335)
DPP-4

>  <Form> (335)
Free Base

>  <CAS> (335)
274901-16-5

>  <URL> (335)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CEP33779.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (336)
620

>  <Formula> (336)
C24H26N6O2S

>  <MolWeight> (336)
462.56724

>  <Cat> (336)
S2806

>  <Name> (336)
CEP33779

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N/A

>  <Target> (336)
JAK

>  <Form> (336)
Free Base

>  <CAS> (336)
1257704-57-6

>  <URL> (336)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/10282011172D

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621

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C15H15N3O2

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269.2985

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S2818

>  <Name> (337)
CI994 (Tacedinaline)

>  <Synonyms> (337)
PD-123654 

>  <Target> (337)
HDAC

>  <Form> (337)
Free Base

>  <CAS> (337)
112522-64-2

>  <URL> (337)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (338)
623

>  <Formula> (338)
C27H30ClNO10

>  <MolWeight> (338)
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>  <Cat> (338)
S3035

>  <Name> (338)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (338)
N/A 

>  <Target> (338)
Telomerase

>  <Form> (338)
Hydrochloride

>  <CAS> (338)
23541-50-6

>  <URL> (338)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
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M  END
>  <Mol_ID> (339)
624

>  <Formula> (339)
C23H25ClN6O3

>  <MolWeight> (339)
468.936

>  <Cat> (339)
S2820

>  <Name> (339)
NVP-TAE226

>  <Synonyms> (339)
N/A 

>  <Target> (339)
FAK

>  <Form> (339)
Free Base

>  <CAS> (339)
761437-28-9

>  <URL> (339)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/10282011172D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (340)
625

>  <Formula> (340)
C15H10O7

>  <MolWeight> (340)
302.2357

>  <Cat> (340)
S2391

>  <Name> (340)
Quercetin (Sophoretin)

>  <Synonyms> (340)
Meletin, Quercetine

>  <Target> (340)
PI3K, PKC, Src, Sirtuin

>  <Form> (340)
Free Base

>  <CAS> (340)
117-39-5

>  <URL> (340)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/10282011172D

 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> (341)
628

>  <Formula> (341)
C15H12O5

>  <MolWeight> (341)
272.25278

>  <Cat> (341)
S2394

>  <Name> (341)
Naringenin

>  <Synonyms> (341)
N/A

>  <Target> (341)
P450

>  <Form> (341)
Free Base

>  <CAS> (341)
480-41-1

>  <URL> (341)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (342)
629

>  <Formula> (342)
C14H20O7

>  <MolWeight> (342)
300.3044

>  <Cat> (342)
S2396

>  <Name> (342)
Salidroside (Rhodioloside)

>  <Synonyms> (342)
Rhodioloside

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <CAS> (342)
10338-51-9

>  <URL> (342)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Pramipexole.cdx
csChFnd80/10282011172D

 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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  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (343)
631

>  <Formula> (343)
C10H21Cl2N3OS

>  <MolWeight> (343)
302.26424

>  <Cat> (343)
S2011

>  <Name> (343)
Pramipexole dihydrochloride monohydrate 

>  <Synonyms> (343)
Mirapex 

>  <Target> (343)
Dopamine Receptor

>  <Form> (343)
Dihydrochloride monohydrate

>  <CAS> (343)
191217-81-9

>  <URL> (343)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

$$$$
Roflumilast.cdx
csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
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M  END
>  <Mol_ID> (344)
640

>  <Formula> (344)
C17H14Cl2F2N2O3

>  <MolWeight> (344)
403.2074664

>  <Cat> (344)
S2131

>  <Name> (344)
Roflumilast (Daxas)

>  <Synonyms> (344)
Daxas

>  <Target> (344)
PDE

>  <Form> (344)
Free Base

>  <CAS> (344)
162401-32-3

>  <URL> (344)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/10282011172D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (345)
644

>  <Formula> (345)
C24H31FO6

>  <MolWeight> (345)
434.4977432

>  <Cat> (345)
S3124

>  <Name> (345)
Dexamethasone acetate

>  <Synonyms> (345)
N/A

>  <Target> (345)
IL Receptor,Autophagy

>  <Form> (345)
Free Base

>  <CAS> (345)
1177-87-3

>  <URL> (345)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
LDE225.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (346)
653

>  <Formula> (346)
C26H26F3N3O3

>  <MolWeight> (346)
485.4981496

>  <Cat> (346)
S2151

>  <Name> (346)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (346)
N/A 

>  <Target> (346)
Smoothened

>  <Form> (346)
Free Base

>  <CAS> (346)
956697-53-3

>  <URL> (346)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (347)
655

>  <Formula> (347)
C20H20N4O

>  <MolWeight> (347)
332.399

>  <Cat> (347)
S2158

>  <Name> (347)
KW 2449

>  <Synonyms> (347)
N/A

>  <Target> (347)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (347)
Free Base

>  <CAS> (347)
1000669-72-6

>  <URL> (347)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (348)
657

>  <Formula> (348)
C24H16F6N6O

>  <MolWeight> (348)
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>  <Cat> (348)
S2161

>  <Name> (348)
RAF265 (CHIR-265)

>  <Synonyms> (348)
N/A 

>  <Target> (348)
Raf, VEGFR

>  <Form> (348)
Free Base

>  <CAS> (348)
927880-90-8

>  <URL> (348)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

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M  END
>  <Mol_ID> (349)
658

>  <Formula> (349)
C24H30ClN3O5

>  <MolWeight> (349)
475.9651

>  <Cat> (349)
S2170

>  <Name> (349)
ITF2357 (Givinostat)

>  <Synonyms> (349)
N/A 

>  <Target> (349)
HDAC 

>  <Form> (349)
Chloride

>  <CAS> (349)
732302-99-7

>  <URL> (349)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/10282011172D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (350)
659

>  <Formula> (350)
C9H6O4

>  <MolWeight> (350)
178.14154

>  <Cat> (350)
S2554

>  <Name> (350)
Daphnetin

>  <Synonyms> (350)
N/A 

>  <Target> (350)
DNA/RNA Synthesis

>  <Form> (350)
Free Base

>  <CAS> (350)
486-35-1

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

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (351)
660

>  <Formula> (351)
C7H17Cl2N2O3P

>  <MolWeight> (351)
279.101241

>  <Cat> (351)
S2057

>  <Name> (351)
Cyclophosphamide monohydrate

>  <Synonyms> (351)
N/A

>  <Target> (351)
DNA alkylator

>  <Form> (351)
Monohydrate

>  <CAS> (351)
6055-19-2

>  <URL> (351)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/10282011172D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (352)
661

>  <Formula> (352)
C19H20N4O

>  <MolWeight> (352)
320.3883

>  <Cat> (352)
S2178

>  <Name> (352)
AG14361

>  <Synonyms> (352)
N/A

>  <Target> (352)
PARP

>  <Form> (352)
Free Base

>  <CAS> (352)
328543-09-5

>  <URL> (352)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (353)
662

>  <Formula> (353)
C23H25ClFN7O

>  <MolWeight> (353)
469.9423032

>  <Cat> (353)
S2179

>  <Name> (353)
Gandotinib (LY2784544)

>  <Synonyms> (353)
N/A

>  <Target> (353)
JAK 

>  <Form> (353)
Free Base

>  <CAS> (353)
1229236-86-5

>  <URL> (353)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (354)
663

>  <Formula> (354)
C14H19BCl2N2O4

>  <MolWeight> (354)
361.02866

>  <Cat> (354)
S2180

>  <Name> (354)
Ixazomib (MLN2238)

>  <Synonyms> (354)
N/A

>  <Target> (354)
Proteasome 

>  <Form> (354)
Free Base

>  <CAS> (354)
1072833-77-2

>  <URL> (354)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (355)
667

>  <Formula> (355)
C20H23BCl2N2O9

>  <MolWeight> (355)
517.12162

>  <Cat> (355)
S2181

>  <Name> (355)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (355)
N/A

>  <Target> (355)
Proteasome

>  <Form> (355)
Free Base

>  <CAS> (355)
1201902-80-8

>  <URL> (355)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (356)
668

>  <Formula> (356)
C31H34Cl2N2O3

>  <MolWeight> (356)
553.51926

>  <Cat> (356)
S2182

>  <Name> (356)
SB743921 HCl

>  <Synonyms> (356)
N/A

>  <Target> (356)
Kinesin

>  <Form> (356)
Hydrochloride

>  <CAS> (356)
940929-33-9

>  <URL> (356)
http://www.selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/10282011172D

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Free Base

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929095-18-1

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http://www.selleckchem.com/products/GSK461364.html

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917111-44-5

>  <URL> (359)
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1025065-69-3

>  <URL> (360)
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 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (364)
686

>  <Formula> (364)
C33H45ClN4O9

>  <MolWeight> (364)
677.1848

>  <Cat> (364)
S2217

>  <Name> (364)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (364)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (364)
Topoisomerase

>  <Form> (364)
HCl & trihydrat

>  <CAS> (364)
136572-09-3

>  <URL> (364)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/10282011172D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (365)
687

>  <Formula> (365)
C16H16N6O

>  <MolWeight> (365)
308.33784

>  <Cat> (365)
S2218

>  <Name> (365)
Torkinib (PP242)

>  <Synonyms> (365)
TORKinib 

>  <Target> (365)
mTOR

>  <Form> (365)
Free Base

>  <CAS> (365)
1092351-67-1

>  <URL> (365)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/10282011172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709    5.6000    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
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  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  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 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
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (366)
688

>  <Formula> (366)
C23H22N6O2

>  <MolWeight> (366)
414.45978

>  <Cat> (366)
S2219

>  <Name> (366)
Momelotinib (CYT387)

>  <Synonyms> (366)
CYT 11387 

>  <Target> (366)
JAK 

>  <Form> (366)
Free Base

>  <CAS> (366)
1056634-68-4

>  <URL> (366)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/10282011172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (367)
690

>  <Formula> (367)
C22H18O11

>  <MolWeight> (367)
458.37172

>  <Cat> (367)
S2250

>  <Name> (367)
(-)-Epigallocatechin gallate

>  <Synonyms> (367)
EGCG

>  <Target> (367)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (367)
Free Base

>  <CAS> (367)
989-51-5

>  <URL> (367)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
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M  END
>  <Mol_ID> (368)
691

>  <Formula> (368)
C18H16O7

>  <MolWeight> (368)
344.31544

>  <Cat> (368)
S2252

>  <Name> (368)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (368)
D-Usnic acid

>  <Target> (368)
Others

>  <Form> (368)
Free Base

>  <CAS> (368)
7562-61-0

>  <URL> (368)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
AESCULIN.cdx
csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  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
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  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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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (369)
694

>  <Formula> (369)
C15H16O9

>  <MolWeight> (369)
340.28214

>  <Cat> (369)
S2258

>  <Name> (369)
Aesculin (Esculin)

>  <Synonyms> (369)
Esculin

>  <Target> (369)
Others

>  <Form> (369)
Free Base

>  <CAS> (369)
531-75-9

>  <URL> (369)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (370)
696

>  <Formula> (370)
C20H30O5

>  <MolWeight> (370)
350.4492

>  <Cat> (370)
S2261

>  <Name> (370)
Andrographolide

>  <Synonyms> (370)
N/A

>  <Target> (370)
NF-¦ÊB

>  <Form> (370)
Free Base

>  <CAS> (370)
5508-58-7

>  <URL> (370)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    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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    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (371)
697

>  <Formula> (371)
C15H10O5

>  <MolWeight> (371)
270.2369

>  <Cat> (371)
S2262

>  <Name> (371)
Apigenin

>  <Synonyms> (371)
N/A

>  <Target> (371)
P450

>  <Form> (371)
Free Base

>  <CAS> (371)
520-36-5

>  <URL> (371)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  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
    6.0538    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
  3 16  1  1  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
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M  END
>  <Mol_ID> (372)
698

>  <Formula> (372)
C12H16O7

>  <MolWeight> (372)
272.25124

>  <Cat> (372)
S2263

>  <Name> (372)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (372)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (372)
Estrogen/progestogen Receptor

>  <Form> (372)
Free Base

>  <CAS> (372)
497-76-7

>  <URL> (372)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/10282011172D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.5249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    5.2249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    7.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6331    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 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
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (373)
700

>  <Formula> (373)
C30H48O5

>  <MolWeight> (373)
488.69912

>  <Cat> (373)
S2266

>  <Name> (373)
Asiatic acid

>  <Synonyms> (373)
N/A

>  <Target> (373)
p38 MAPK

>  <Form> (373)
Free Base

>  <CAS> (373)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (374)
701

>  <Formula> (374)
C15H10O5

>  <MolWeight> (374)
270.2369

>  <Cat> (374)
S2268

>  <Name> (374)
Baicalein

>  <Synonyms> (374)
N/A

>  <Target> (374)
P450

>  <Form> (374)
Free Base

>  <CAS> (374)
491-67-8

>  <URL> (374)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (375)
704

>  <Formula> (375)
C21H18O11

>  <MolWeight> (375)
446.36102

>  <Cat> (375)
S2269

>  <Name> (375)
Baicalin

>  <Synonyms> (375)
N/A

>  <Target> (375)
GABA Receptor

>  <Form> (375)
Free Base

>  <CAS> (375)
21967-41-9

>  <URL> (375)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (376)
705

>  <Formula> (376)
C38H72N2O12

>  <MolWeight> (376)
748.98448

>  <Cat> (376)
s1835

>  <Name> (376)
Azithromycin

>  <Synonyms> (376)
CP-62993, XZ-450

>  <Target> (376)
autophagy

>  <Form> (376)
Free Base

>  <CAS> (376)
83905-01-5

>  <URL> (376)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
VX 765.cdx
csChFnd80/10282011172D

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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (377)
706

>  <Formula> (377)
C24H33ClN4O6

>  <MolWeight> (377)
508.99502

>  <Cat> (377)
S2228

>  <Name> (377)
Belnacasan (VX-765)

>  <Synonyms> (377)
N/A

>  <Target> (377)
Caspase

>  <Form> (377)
Free Base

>  <CAS> (377)
273404-37-8

>  <URL> (377)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    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  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (378)
707

>  <Formula> (378)
C14H16O9

>  <MolWeight> (378)
328.27144

>  <Cat> (378)
S2270

>  <Name> (378)
Bergenin (Cuscutin)

>  <Synonyms> (378)
Cuscutin

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <CAS> (378)
477-90-7

>  <URL> (378)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (379)
708

>  <Formula> (379)
C20H18ClNO4

>  <MolWeight> (379)
371.81422

>  <Cat> (379)
S2271

>  <Name> (379)
Berberine chloride

>  <Synonyms> (379)
N/A

>  <Target> (379)
Antifection

>  <Form> (379)
chloride

>  <CAS> (379)
633-65-8

>  <URL> (379)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (380)
711

>  <Formula> (380)
C16H18O9

>  <MolWeight> (380)
354.30872

>  <Cat> (380)
S2280

>  <Name> (380)
Chlorogenic acid

>  <Synonyms> (380)
N/A

>  <Target> (380)
Others

>  <Form> (380)
Free Base

>  <CAS> (380)
327-97-9

>  <URL> (380)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Chrysin.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (381)
712

>  <Formula> (381)
C15H10O4

>  <MolWeight> (381)
254.2375

>  <Cat> (381)
S2281

>  <Name> (381)
Chrysin

>  <Synonyms> (381)
N/A

>  <Target> (381)
Others

>  <Form> (381)
Free Base

>  <CAS> (381)
480-40-0

>  <URL> (381)
http://www.selleckchem.com/products/Chrysin.html

$$$$
Cryptotanshinone.cdx
csChFnd80/10282011172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (382)
714

>  <Formula> (382)
C19H20O3

>  <MolWeight> (382)
296.3603

>  <Cat> (382)
S2285

>  <Name> (382)
Cryptotanshinone

>  <Synonyms> (382)
N/A

>  <Target> (382)
STAT

>  <Form> (382)
Free Base

>  <CAS> (382)
35825-57-1

>  <URL> (382)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/10282011172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (383)
715

>  <Formula> (383)
C20H25ClN2O5

>  <MolWeight> (383)
408.8759

>  <Cat> (383)
S1905

>  <Name> (383)
Amlodipine (Norvasc)

>  <Synonyms> (383)
Istin, Norvasc, Caduet

>  <Target> (383)
Calcium Channel

>  <Form> (383)
Free Base

>  <CAS> (383)
88150-42-9

>  <URL> (383)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

$$$$
dihydroartemisinin.cdx
csChFnd80/10282011172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (384)
718

>  <Formula> (384)
C15H24O5

>  <MolWeight> (384)
284.34806

>  <Cat> (384)
S2290

>  <Name> (384)
Dihydroartemisinin (DHA)

>  <Synonyms> (384)
N/A 

>  <Target> (384)
Others

>  <Form> (384)
Free Base

>  <CAS> (384)
71939-50-9

>  <URL> (384)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/10282011172D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (385)
719

>  <Formula> (385)
C7H16ClNO3

>  <MolWeight> (385)
197.65984

>  <Cat> (385)
S2293

>  <Name> (385)
DL-Carnitine hydrochloride

>  <Synonyms> (385)
N/A

>  <Target> (385)
Others

>  <Form> (385)
Hydrochloride

>  <CAS> (385)
461-05-2

>  <URL> (385)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (386)
720

>  <Formula> (386)
C15H10O5

>  <MolWeight> (386)
270.2369

>  <Cat> (386)
S2295

>  <Name> (386)
Emodin

>  <Synonyms> (386)
N/A

>  <Target> (386)
Dehydrogenase

>  <Form> (386)
Free Base

>  <CAS> (386)
518-82-1

>  <URL> (386)
http://www.selleckchem.com/products/Emodin.html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/10282011172D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (387)
722

>  <Formula> (387)
C20H16N2O5

>  <MolWeight> (387)
364.35144

>  <Cat> (387)
S2423

>  <Name> (387)
10-Hydroxycamptothecin

>  <Synonyms> (387)
N/A 

>  <Target> (387)
Topoisomerase

>  <Form> (387)
Free Base

>  <CAS> (387)
19685-09-7

>  <URL> (387)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (388)
723

>  <Formula> (388)
C15H10O6

>  <MolWeight> (388)
286.2363

>  <Cat> (388)
S2298

>  <Name> (388)
Fisetin (Fustel)

>  <Synonyms> (388)
Fustel, Viset

>  <Target> (388)
Sirtuin

>  <Form> (388)
Free Base

>  <CAS> (388)
528-48-3

>  <URL> (388)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/10282011172D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (389)
726

>  <Formula> (389)
C42H62O16

>  <MolWeight> (389)
822.93208

>  <Cat> (389)
S2302

>  <Name> (389)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (389)
N/A

>  <Target> (389)
Others

>  <Form> (389)
Free Base

>  <CAS> (389)
1405-86-3

>  <URL> (389)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Tolbutamide.cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (390)
730

>  <Formula> (390)
C12H18N2O3S

>  <MolWeight> (390)
270.34792

>  <Cat> (390)
S2443

>  <Name> (390)
Tolbutamide

>  <Synonyms> (390)
N/A 

>  <Target> (390)
Potassium Channel 

>  <Form> (390)
Free Base

>  <CAS> (390)
64-77-7

>  <URL> (390)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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> (391)
731

>  <Formula> (391)
C16H14O6

>  <MolWeight> (391)
302.27876

>  <Cat> (391)
S2308

>  <Name> (391)
Hesperetin

>  <Synonyms> (391)
N/A

>  <Target> (391)
Histamine Receptor

>  <Form> (391)
Free Base

>  <CAS> (391)
520-33-2

>  <URL> (391)
http://www.selleckchem.com/products/Hesperetin.html

$$$$
Hesperidin.cdx
csChFnd80/10282011172D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (392)
732

>  <Formula> (392)
C28H34O15

>  <MolWeight> (392)
610.56056

>  <Cat> (392)
S2309

>  <Name> (392)
Hesperidin

>  <Synonyms> (392)
N/A

>  <Target> (392)
NULL

>  <Form> (392)
Free Base

>  <CAS> (392)
520-26-3

>  <URL> (392)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/10282011172D

 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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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (393)
733

>  <Formula> (393)
C18H18O2

>  <MolWeight> (393)
266.33432

>  <Cat> (393)
S2310

>  <Name> (393)
Honokiol

>  <Synonyms> (393)
N/A

>  <Target> (393)
Akt, MEK

>  <Form> (393)
Free Base

>  <CAS> (393)
35354-74-6

>  <URL> (393)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/10282011172D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (394)
735

>  <Formula> (394)
C33H40O15

>  <MolWeight> (394)
676.6617

>  <Cat> (394)
S2312

>  <Name> (394)
Icariin

>  <Synonyms> (394)
N/A

>  <Target> (394)
PDE

>  <Form> (394)
Free Base

>  <CAS> (394)
489-32-7

>  <URL> (394)
http://www.selleckchem.com/products/Icariin.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/10282011172D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (395)
736

>  <Formula> (395)
C9H9NO

>  <MolWeight> (395)
147.17386

>  <Cat> (395)
S2313

>  <Name> (395)
Indole-3-carbinol

>  <Synonyms> (395)
N/A

>  <Target> (395)
NF-¦ÊB

>  <Form> (395)
Free Base

>  <CAS> (395)
700-06-1

>  <URL> (395)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (396)
737

>  <Formula> (396)
C15H10O6

>  <MolWeight> (396)
286.2363

>  <Cat> (396)
S2314

>  <Name> (396)
Kaempferol

>  <Synonyms> (396)
N/A

>  <Target> (396)
Estrogen/progestogen Receptor modulator

>  <Form> (396)
Free Base

>  <CAS> (396)
520-18-3

>  <URL> (396)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Kinetin.cdx
csChFnd80/10282011172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (397)
738

>  <Formula> (397)
C10H9N5O

>  <MolWeight> (397)
215.21136

>  <Cat> (397)
S2316

>  <Name> (397)
Kinetin (6-Furfuryladenine)

>  <Synonyms> (397)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin 

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <CAS> (397)
525-79-1

>  <URL> (397)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

$$$$
Luteolin.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (398)
741

>  <Formula> (398)
C15H10O6

>  <MolWeight> (398)
286.2363

>  <Cat> (398)
S2320

>  <Name> (398)
Luteolin

>  <Synonyms> (398)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (398)
PDE

>  <Form> (398)
Free Base

>  <CAS> (398)
491-70-3 

>  <URL> (398)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (399)
742

>  <Formula> (399)
C18H18O2

>  <MolWeight> (399)
266.33432

>  <Cat> (399)
S2321

>  <Name> (399)
Magnolol

>  <Synonyms> (399)
2,2'-Bichavicol

>  <Target> (399)
NF-¦ÊB

>  <Form> (399)
Free Base

>  <CAS> (399)
528-43-8

>  <URL> (399)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
matrine.cdx
csChFnd80/10282011172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (400)
743

>  <Formula> (400)
C15H24N2O

>  <MolWeight> (400)
248.36386

>  <Cat> (400)
S2322

>  <Name> (400)
Matrine ((+)-Matrine)

>  <Synonyms> (400)
(+)-Matrine

>  <Target> (400)
Opioid Receptor

>  <Form> (400)
Free Base

>  <CAS> (400)
519-02-8 

>  <URL> (400)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (401)
744

>  <Formula> (401)
C15H12O8

>  <MolWeight> (401)
320.25098

>  <Cat> (401)
S2325

>  <Name> (401)
Morin hydrate (Aurantica)

>  <Synonyms> (401)
N/A

>  <Target> (401)
Others

>  <Form> (401)
Hydrate

>  <CAS> (401)
6202-27-3

>  <URL> (401)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (402)
745

>  <Formula> (402)
C15H10O8

>  <MolWeight> (402)
318.2351

>  <Cat> (402)
S2326

>  <Name> (402)
Myricetin (Cannabiscetin)

>  <Synonyms> (402)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (402)
NULL

>  <Form> (402)
Free Base

>  <CAS> (402)
529-44-2

>  <URL> (402)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/10282011172D

 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
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (403)
746

>  <Formula> (403)
C21H20O12

>  <MolWeight> (403)
464.3763

>  <Cat> (403)
S2327

>  <Name> (403)
Myricitrin (Myricitrine)

>  <Synonyms> (403)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (403)
PKC

>  <Form> (403)
Free Base

>  <CAS> (403)
17912-87-7

>  <URL> (403)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Nalidixic acid.cdx
csChFnd80/10282011172D

 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> (404)
747

>  <Formula> (404)
C12H12N2O3

>  <MolWeight> (404)
232.23528

>  <Cat> (404)
S2328

>  <Name> (404)
Nalidixic acid (NegGram)

>  <Synonyms> (404)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (404)
Topoisomerase

>  <Form> (404)
Free Base

>  <CAS> (404)
389-08-2

>  <URL> (404)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Naringin.cdx
csChFnd80/10282011172D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (405)
748

>  <Formula> (405)
C27H32O14

>  <MolWeight> (405)
580.53458

>  <Cat> (405)
S2329

>  <Name> (405)
Naringin (Naringoside)

>  <Synonyms> (405)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (405)
P450 (e.g. CYP17)

>  <Form> (405)
Free Base

>  <CAS> (405)
10236-47-2 

>  <URL> (405)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/10282011172D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  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
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    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
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 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
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  1  0  0  0  0
 17 20  1  0  0  0  0
 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
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (406)
749

>  <Formula> (406)
C28H36O15

>  <MolWeight> (406)
612.57644

>  <Cat> (406)
S2331

>  <Name> (406)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (406)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (406)
Others

>  <Form> (406)
Free Base

>  <CAS> (406)
20702-77-6 

>  <URL> (406)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/10282011172D

 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> (407)
750

>  <Formula> (407)
C21H22O8

>  <MolWeight> (407)
402.39458

>  <Cat> (407)
S2333

>  <Name> (407)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (407)
N/A 

>  <Target> (407)
MMP

>  <Form> (407)
Free Base

>  <CAS> (407)
478-01-3

>  <URL> (407)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/10282011172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (408)
751

>  <Formula> (408)
C30H48O3

>  <MolWeight> (408)
456.70032

>  <Cat> (408)
S2334

>  <Name> (408)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (408)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (408)
Antifection

>  <Form> (408)
Free Base

>  <CAS> (408)
508-02-1

>  <URL> (408)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/10282011172D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (409)
752

>  <Formula> (409)
C20H28O6

>  <MolWeight> (409)
364.43272

>  <Cat> (409)
S2335

>  <Name> (409)
Oridonin (Isodonol)

>  <Synonyms> (409)
Isodonol

>  <Target> (409)
Others

>  <Form> (409)
Free Base

>  <CAS> (409)
28957-04-2

>  <URL> (409)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (410)
753

>  <Formula> (410)
C5H4N2O4

>  <MolWeight> (410)
156.09626

>  <Cat> (410)
S2336

>  <Name> (410)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (410)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (410)
Others

>  <Form> (410)
Free Base

>  <CAS> (410)
65-86-1

>  <URL> (410)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Oxymatrine.cdx
csChFnd80/10282011172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (411)
755

>  <Formula> (411)
C15H24N2O2

>  <MolWeight> (411)
264.36326

>  <Cat> (411)
S2338

>  <Name> (411)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (411)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (411)
Others

>  <Form> (411)
Free Base

>  <CAS> (411)
16837-52-8 

>  <URL> (411)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Paeonol.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (412)
756

>  <Formula> (412)
C9H10O3

>  <MolWeight> (412)
166.1739

>  <Cat> (412)
S2339

>  <Name> (412)
Paeonol (Peonol)

>  <Synonyms> (412)
Peonol

>  <Target> (412)
MAO

>  <Form> (412)
Free Base

>  <CAS> (412)
552-41-0 

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

$$$$
Parthenolide.cdx
csChFnd80/10282011172D

 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> (413)
757

>  <Formula> (413)
C15H20O3

>  <MolWeight> (413)
248.3175

>  <Cat> (413)
S2341

>  <Name> (413)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (413)
N/A 

>  <Target> (413)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (413)
Free Base

>  <CAS> (413)
20554-84-1

>  <URL> (413)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/10282011172D

 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> (414)
758

>  <Formula> (414)
C15H14O5

>  <MolWeight> (414)
274.26866

>  <Cat> (414)
S2342

>  <Name> (414)
Phloretin

>  <Synonyms> (414)
Dihydronaringenin

>  <Target> (414)
SGLT

>  <Form> (414)
Free Base

>  <CAS> (414)
60-82-2

>  <URL> (414)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (415)
760

>  <Formula> (415)
C17H19NO3

>  <MolWeight> (415)
285.33766

>  <Cat> (415)
S2344

>  <Name> (415)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (415)
Piperin 

>  <Target> (415)
P450 (e.g. CYP17)

>  <Form> (415)
Free Base

>  <CAS> (415)
94-62-2 

>  <URL> (415)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/10282011172D

 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> (416)
762

>  <Formula> (416)
C15H14O9

>  <MolWeight> (416)
338.26626

>  <Cat> (416)
S2347

>  <Name> (416)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (416)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (416)
Others

>  <Form> (416)
Dihydrate

>  <CAS> (416)
6151-25-3

>  <URL> (416)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/10282011172D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (417)
763

>  <Formula> (417)
C18H13N3O

>  <MolWeight> (417)
287.31532

>  <Cat> (417)
S2349

>  <Name> (417)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (417)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (417)
COX

>  <Form> (417)
Free Base

>  <CAS> (417)
84-26-4

>  <URL> (417)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/10282011172D

 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> (418)
764

>  <Formula> (418)
C27H30O16

>  <MolWeight> (418)
610.5175

>  <Cat> (418)
S2350

>  <Name> (418)
Rutin (Rutoside)

>  <Synonyms> (418)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (418)
NULL

>  <Form> (418)
Free Base

>  <CAS> (418)
153-18-4

>  <URL> (418)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (419)
765

>  <Formula> (419)
C13H18O7

>  <MolWeight> (419)
286.27782

>  <Cat> (419)
S2351

>  <Name> (419)
Salicin (Salicoside, Salicine)

>  <Synonyms> (419)
Salicoside, Salicine

>  <Target> (419)
COX

>  <Form> (419)
Free Base

>  <CAS> (419)
138-52-3

>  <URL> (419)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Sclareol.cdx
csChFnd80/10282011172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (420)
766

>  <Formula> (420)
C20H36O2

>  <MolWeight> (420)
308.49864

>  <Cat> (420)
S2354

>  <Name> (420)
Sclareol

>  <Synonyms> (420)
N/A

>  <Target> (420)
Others

>  <Form> (420)
Free Base

>  <CAS> (420)
515-03-7

>  <URL> (420)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   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> (421)
767

>  <Formula> (421)
C15H12O8

>  <MolWeight> (421)
320.25098

>  <Cat> (421)
S2399

>  <Name> (421)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (421)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <CAS> (421)
27200-12-0

>  <URL> (421)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/10282011172D

 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> (422)
768

>  <Formula> (422)
C9H9NaO5

>  <MolWeight> (422)
220.15453

>  <Cat> (422)
S2401

>  <Name> (422)
Sodium Danshensu

>  <Synonyms> (422)
N/A

>  <Target> (422)
P450

>  <Form> (422)
Sodium Salt

>  <CAS> (422)
67920-52-9

>  <URL> (422)
http://www.selleckchem.com/products/Sodium-Danshensu.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (423)
769

>  <Formula> (423)
C15H12O4

>  <MolWeight> (423)
256.25338

>  <Cat> (423)
S2404

>  <Name> (423)
Isoliquiritigenin

>  <Synonyms> (423)
N/A

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <CAS> (423)
961-29-5

>  <URL> (423)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/10282011172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (424)
770

>  <Formula> (424)
C15H22N2O

>  <MolWeight> (424)
246.34798

>  <Cat> (424)
S2405

>  <Name> (424)
Sophocarpine

>  <Synonyms> (424)
N/A

>  <Target> (424)
Others

>  <Form> (424)
Free Base

>  <CAS> (424)
6483-15-4

>  <URL> (424)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/10282011172D

 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> (425)
771

>  <Formula> (425)
C15H10O4

>  <MolWeight> (425)
254.2375

>  <Cat> (425)
S2406

>  <Name> (425)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (425)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (425)
EGFR, mTOR

>  <Form> (425)
Free Base

>  <CAS> (425)
481-74-3

>  <URL> (425)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/10282011172D

 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> (426)
772

>  <Formula> (426)
C15H24O2

>  <MolWeight> (426)
236.34986

>  <Cat> (426)
S2407

>  <Name> (426)
Curcumol

>  <Synonyms> (426)
N/A

>  <Target> (426)
JAK

>  <Form> (426)
Free Base

>  <CAS> (426)
4871-97-0

>  <URL> (426)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/10282011172D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (427)
777

>  <Formula> (427)
C41H68O14

>  <MolWeight> (427)
784.97022

>  <Cat> (427)
S2415

>  <Name> (427)
Astragaloside A

>  <Synonyms> (427)
Cyclosiversioside F

>  <Target> (427)
Calcium Channel

>  <Form> (427)
Free Base

>  <CAS> (427)
83207-58-3

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

$$$$
Clonidine HCl.cdx
csChFnd80/10282011172D

 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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    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  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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 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (428)
780

>  <Formula> (428)
C9H10Cl3N3

>  <MolWeight> (428)
266.5548

>  <Cat> (428)
S2458

>  <Name> (428)
Clonidine hydrochloride (Catapres)

>  <Synonyms> (428)
Catapres

>  <Target> (428)
Adrenergic Receptor

>  <Form> (428)
Hydrochloride

>  <CAS> (428)
4205-91-8

>  <URL> (428)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
Imatinib.cdx
csChFnd80/10282011172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (429)
790

>  <Formula> (429)
C29H31N7O

>  <MolWeight> (429)
493.60274

>  <Cat> (429)
S2475

>  <Name> (429)
Imatinib (STI571) 

>  <Synonyms> (429)
STI571, Glivec

>  <Form> (429)
Free Base

>  <CAS> (429)
152459-95-5

>  <URL> (429)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Loperamide HCl.cdx
csChFnd80/10282011172D

 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
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    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
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    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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S2480

>  <Name> (430)
Loperamide hydrochloride

>  <Synonyms> (430)
N/A

>  <Target> (430)
Opioid Receptor

>  <Form> (430)
Hydrochloride

>  <CAS> (430)
34552-83-5

>  <URL> (430)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

$$$$
LY 411575.cdx
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794

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C26H23F2N3O4

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S2714

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LY411575

>  <Synonyms> (431)
N/A 

>  <Target> (431)
Gamma-secretase

>  <Form> (431)
Free Base

>  <CAS> (431)
209984-57-6

>  <URL> (431)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TAK-901.cdx
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796

>  <Formula> (432)
C28H32N4O3S

>  <MolWeight> (432)
504.64368

>  <Cat> (432)
S2718

>  <Name> (432)
TAK-901

>  <Synonyms> (432)
N/A

>  <Target> (432)
Aurora Kinase

>  <Form> (432)
Free Base

>  <CAS> (432)
934541-31-8

>  <URL> (432)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/10282011172D

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797

>  <Formula> (433)
C26H35N7O2S

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509.6668

>  <Cat> (433)
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>  <Synonyms> (433)
N/A

>  <Target> (433)
Flt, JAK, c-RET

>  <Form> (433)
Free Base

>  <CAS> (433)
936091-14-4

>  <URL> (433)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/10282011172D

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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    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
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    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
   18.1272    3.8724    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (434)
799

>  <Formula> (434)
C28H21N7OS

>  <MolWeight> (434)
503.57764

>  <Cat> (434)
S2719

>  <Name> (434)
AMG 900

>  <Synonyms> (434)
N/A

>  <Target> (434)
Aurora Kinase

>  <Form> (434)
Free Base

>  <CAS> (434)
945595-80-2

>  <URL> (434)
http://www.selleckchem.com/products/amg-900.html

$$$$

csChFnd80/10282011172D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (435)
802

>  <Formula> (435)
C22H30Cl2N4O6

>  <MolWeight> (435)
517.4028

>  <Cat> (435)
S2485

>  <Name> (435)
Mitoxantrone 2HCl

>  <Synonyms> (435)
NSC-301739

>  <Target> (435)
Topoisomerase

>  <Form> (435)
Dihydrochloride

>  <CAS> (435)
70476-82-3

>  <URL> (435)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Nitrendipine.cdx
csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (436)
806

>  <Formula> (436)
C18H20N2O6

>  <MolWeight> (436)
360.3612

>  <Cat> (436)
S2491

>  <Name> (436)
Nitrendipine

>  <Synonyms> (436)
N/A

>  <Target> (436)
Calcium Channel

>  <Form> (436)
Free Base

>  <CAS> (436)
39562-70-4

>  <URL> (436)
http://www.selleckchem.com/products/Nitrendipine.html

$$$$
Novobiocin sodium.cdx
csChFnd80/10282011172D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (437)
807

>  <Formula> (437)
C31H35N2NaO11

>  <MolWeight> (437)
634.60617

>  <Cat> (437)
S2492

>  <Name> (437)
Novobiocin sodium (Albamycin)

>  <Synonyms> (437)
Albamycin, Cathomycin

>  <Target> (437)
Topoisomerase

>  <Form> (437)
Sodium Salt

>  <CAS> (437)
1476-53-5

>  <URL> (437)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Olanzapine.cdx
csChFnd80/10282011172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (438)
808

>  <Formula> (438)
C17H20N4S

>  <MolWeight> (438)
312.4325

>  <Cat> (438)
S2493

>  <Name> (438)
Olanzapine (Zyprexa)

>  <Synonyms> (438)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (438)
5-HT Receptor, Dopamine Receptor

>  <Form> (438)
Free Base

>  <CAS> (438)
132539-06-1

>  <URL> (438)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
GSK2126458.cdx
csChFnd80/10282011172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (439)
812

>  <Formula> (439)
C25H17F2N5O3S

>  <MolWeight> (439)
505.4959864

>  <Cat> (439)
S2658

>  <Name> (439)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (439)
N/A 

>  <Target> (439)
PI3K, mTOR

>  <Form> (439)
Free Base

>  <CAS> (439)
1086062-66-9 

>  <URL> (439)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/10282011172D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (440)
816

>  <Formula> (440)
C22H23N3O7S

>  <MolWeight> (440)
473.49892

>  <Cat> (440)
S2505

>  <Name> (440)
Rosiglitazone maleate

>  <Synonyms> (440)
N/A

>  <Target> (440)
PPAR

>  <Form> (440)
Maleate

>  <CAS> (440)
155141-29-0

>  <URL> (440)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/10282011172D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
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 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (441)
821

>  <Formula> (441)
C21H26ClN

>  <MolWeight> (441)
327.89084

>  <Cat> (441)
S2557

>  <Name> (441)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (441)
Zabel

>  <Target> (441)
Antifection

>  <Form> (441)
Hydrochloride

>  <CAS> (441)
78628-80-5

>  <URL> (441)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (442)
823

>  <Formula> (442)
C20H24ClN

>  <MolWeight> (442)
313.86426

>  <Cat> (442)
S2517

>  <Name> (442)
Maprotiline hydrochloride

>  <Synonyms> (442)
Deprilept, Ludiomil, Psymion

>  <Target> (442)
Reuptake inhibitor

>  <Form> (442)
Hydrochloride

>  <CAS> (442)
10347-81-6

>  <URL> (442)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Ciclopirox.cdx
csChFnd80/10282011172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (443)
829

>  <Formula> (443)
C12H17NO2

>  <MolWeight> (443)
207.26888

>  <Cat> (443)
S2528

>  <Name> (443)
Ciclopirox (Penlac)

>  <Synonyms> (443)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (443)
ATPase

>  <Form> (443)
Free Base

>  <CAS> (443)
29342-05-0

>  <URL> (443)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Asaraldehyde.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (444)
831

>  <Formula> (444)
C10H12O4

>  <MolWeight> (444)
196.19988

>  <Cat> (444)
S2531

>  <Name> (444)
Asaraldehyde (Asaronaldehyde)

>  <Synonyms> (444)
Asaronaldehyde, Asarylaldehyde, NSC 89299 

>  <Target> (444)
COX

>  <Form> (444)
Free Base

>  <CAS> (444)
4460-86-0 

>  <URL> (444)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/10282011172D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (445)
832

>  <Formula> (445)
C22H38O7

>  <MolWeight> (445)
414.53292

>  <Cat> (445)
S2532

>  <Name> (445)
L-Ascorbyl 6-palmitate

>  <Synonyms> (445)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (445)
Others

>  <Form> (445)
Free Base

>  <CAS> (445)
137-66-6

>  <URL> (445)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
untitled.cdx
csChFnd80/10282011172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (446)
838

>  <Formula> (446)
C19H18ClN3O5S

>  <MolWeight> (446)
435.88132

>  <Cat> (446)
S3002

>  <Name> (446)
Rivaroxaban (Xarelto)

>  <Synonyms> (446)
N/A 

>  <Target> (446)
Factor Xa

>  <Form> (446)
Free Base

>  <CAS> (446)
366789-02-8

>  <URL> (446)
http://www.selleckchem.com/products/Rivaroxaban.html

$$$$
fty720.cdx
csChFnd80/10282011172D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    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> (447)
839

>  <Formula> (447)
C19H34ClNO2

>  <MolWeight> (447)
343.93176

>  <Cat> (447)
S5002

>  <Name> (447)
Fingolimod (FTY720) HCl

>  <Synonyms> (447)
Gilenia 

>  <Target> (447)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (447)
Hydrochloride

>  <URL> (447)
http://www.selleckchem.com/products/FTY720.html

$$$$
CP-690550 citrate.cdx
csChFnd80/10282011172D

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    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (448)
841

>  <Formula> (448)
C22H28N6O8

>  <MolWeight> (448)
504.49312

>  <Cat> (448)
S5001

>  <Name> (448)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (448)
N/A 

>  <Target> (448)
JAK

>  <Form> (448)
Citrate

>  <CAS> (448)
540737-29-9

>  <URL> (448)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (449)
843

>  <Formula> (449)
C22H18FN7O

>  <MolWeight> (449)
415.4230232

>  <Cat> (449)
S2226

>  <Name> (449)
CAL-101 (GS-1101)

>  <Synonyms> (449)
CAL101

>  <Target> (449)
PI3K 

>  <Form> (449)
Free Base

>  <CAS> (449)
870281-82-6

>  <URL> (449)
http://www.selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (450)
844

>  <Formula> (450)
C34H50N8O3

>  <MolWeight> (450)
618.8126

>  <Cat> (450)
S2235

>  <Name> (450)
BI6727 (Volasertib)

>  <Synonyms> (450)
N/A 

>  <Target> (450)
PLK 

>  <Form> (450)
Free Base

>  <CAS> (450)
755038-65-4

>  <URL> (450)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/10282011172D

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 21 25  2  0  0  0  0
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>  <Mol_ID> (451)
845

>  <Formula> (451)
C28H23N7O2

>  <MolWeight> (451)
489.52792

>  <Cat> (451)
S2227

>  <Name> (451)
PIK-294

>  <Synonyms> (451)
N/A 

>  <Target> (451)
PI3K 

>  <Form> (451)
Free Base

>  <CAS> (451)
900185-02-6

>  <URL> (451)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/10282011172D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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846

>  <Formula> (452)
C14H22N4O4S

>  <MolWeight> (452)
342.41388

>  <Cat> (452)
S2225

>  <Name> (452)
TAME

>  <Synonyms> (452)
N/A

>  <Target> (452)
APC

>  <Form> (452)
Free Base

>  <CAS> (452)
901-47-3

>  <URL> (452)
http://www.selleckchem.com/products/TAME.html

$$$$
Neohesperidin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (453)
848

>  <Formula> (453)
C28H34O15

>  <MolWeight> (453)
610.56056

>  <Cat> (453)
S2332

>  <Name> (453)
Neohesperidin

>  <Synonyms> (453)
N/A

>  <Target> (453)
ROS

>  <Form> (453)
Free Base

>  <CAS> (453)
13241-33-3 

>  <URL> (453)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10282011172D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (454)
852

>  <Formula> (454)
C10H16ClN5

>  <MolWeight> (454)
241.72054

>  <Cat> (454)
S2542

>  <Name> (454)
Phenformin hydrochloride 

>  <Synonyms> (454)
N/A

>  <Target> (454)
AMPK

>  <Form> (454)
Hydrochloride 

>  <CAS> (454)
834-28-6

>  <URL> (454)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
AZD5438.cdx
csChFnd80/10282011172D

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CDK

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Free Base

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602306-29-6 

>  <URL> (455)
http://www.selleckchem.com/products/AZD5438.html

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Proteasome

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Free Base

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133407-82-6 

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http://www.selleckchem.com/products/MG132.html

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mTOR

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Free Base

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936890-98-1

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http://www.selleckchem.com/products/OSI027.html

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1092788-83-4

>  <URL> (458)
http://www.selleckchem.com/products/PP121.html

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Degrasyn (WP1130)

>  <Synonyms> (459)
N/A

>  <Target> (459)
DUB, Bcr-Abl

>  <Form> (459)
Free Base

>  <CAS> (459)
856243-80-6

>  <URL> (459)
http://www.selleckchem.com/products/WP1130.html

$$$$
Niacin(acid).cdx
csChFnd80/10282011172D

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  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (460)
864

>  <Formula> (460)
C6H5NO2

>  <MolWeight> (460)
123.1094

>  <Cat> (460)
S1744

>  <Name> (460)
Niacin (Nicotinic acid)

>  <Synonyms> (460)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (460)
Vitamin

>  <Form> (460)
Free Base

>  <CAS> (460)
59-67-6

>  <URL> (460)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

$$$$
Rosiglitazone.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (461)
867

>  <Formula> (461)
C18H19N3O3S

>  <MolWeight> (461)
357.42676

>  <Cat> (461)
S2556

>  <Name> (461)
Rosiglitazone (Avandia)

>  <Synonyms> (461)
Avandia, BRL-49653

>  <Target> (461)
PPAR

>  <Form> (461)
Free Base

>  <CAS> (461)
122320-73-4

>  <URL> (461)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (462)
868

>  <Formula> (462)
C18H21F3N6O2

>  <MolWeight> (462)
410.3935496

>  <Cat> (462)
S2247

>  <Name> (462)
BKM120 (NVP-BKM120)

>  <Synonyms> (462)
N/A 

>  <Target> (462)
PI3K

>  <Form> (462)
Free Base

>  <CAS> (462)
944396-07-0

>  <URL> (462)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/10282011172D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (463)
869

>  <Formula> (463)
C19H12ClN3O2

>  <MolWeight> (463)
349.77048

>  <Cat> (463)
S2248

>  <Name> (463)
cx-4945 (Silmitasertib)

>  <Synonyms> (463)
N/A 

>  <Target> (463)
PKC

>  <Form> (463)
Free Base

>  <CAS> (463)
1009820-21-6

>  <URL> (463)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
LY2157299.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (464)
871

>  <Formula> (464)
C22H19N5O

>  <MolWeight> (464)
369.41916

>  <Cat> (464)
S2230

>  <Name> (464)
Galunisertib (LY2157299)

>  <Synonyms> (464)
N/A 

>  <Target> (464)
TGF-beta/Smad

>  <Form> (464)
Free Base

>  <CAS> (464)
700874-72-2

>  <URL> (464)
http://www.selleckchem.com/products/ly2157299.html

$$$$
URB597.cdx
csChFnd80/10282011172D

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1166227-08-2 

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Cathepsin K

>  <Form> (478)
Free Base

>  <CAS> (478)
603139-19-1

>  <URL> (478)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
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>  <Target> (479)
IGF-1R

>  <Form> (479)
Free Base

>  <CAS> (479)
1001350-96-4

>  <URL> (479)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
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N/A

>  <Target> (480)
GSK-3

>  <Form> (480)
Free Base

>  <CAS> (480)
601514-19-6

>  <URL> (480)
http://www.selleckchem.com/products/TWS119.html

$$$$
untitled.cdx
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IGF-1R

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468740-43-4

>  <URL> (481)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
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M  END
>  <Mol_ID> (482)
904

>  <Formula> (482)
C21H27N7O3

>  <MolWeight> (482)
425.48418

>  <Cat> (482)
S1113

>  <Name> (482)
GSK690693

>  <Synonyms> (482)
N/A

>  <Target> (482)
Akt

>  <Form> (482)
Free Base

>  <CAS> (482)
937174-76-0

>  <URL> (482)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (483)
907

>  <Formula> (483)
C21H20O6

>  <MolWeight> (483)
368.3799

>  <Cat> (483)
S1848

>  <Name> (483)
Curcumin

>  <Synonyms> (483)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (483)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (483)
Free Base

>  <CAS> (483)
458-37-7

>  <URL> (483)
http://www.selleckchem.com/products/Curcumin.html

$$$$
LY2603618.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (484)
909

>  <Formula> (484)
C18H22BrN5O3

>  <MolWeight> (484)
436.30298

>  <Cat> (484)
S2626

>  <Name> (484)
LY2603618 (IC-83)

>  <Synonyms> (484)
N/A 

>  <Target> (484)
Chk

>  <Form> (484)
Free Base

>  <CAS> (484)
911222-45-2

>  <URL> (484)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (485)
911

>  <Formula> (485)
C6H8O4

>  <MolWeight> (485)
144.12532

>  <Cat> (485)
S2586

>  <Name> (485)
Dimethyl Fumarate

>  <Synonyms> (485)
N/A

>  <Target> (485)
Others

>  <Form> (485)
Free Base

>  <CAS> (485)
624-49-7

>  <URL> (485)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/10282011172D

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913

>  <Formula> (486)
C26H23FIN5O4

>  <MolWeight> (486)
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>  <Cat> (486)
S2673

>  <Name> (486)
GSK1120212 (Trametinib)

>  <Synonyms> (486)
GSK212 

>  <Target> (486)
MEK 

>  <Form> (486)
Free Base

>  <CAS> (486)
871700-17-3

>  <URL> (486)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (487)
914

>  <Formula> (487)
C33H32N4O4

>  <MolWeight> (487)
548.63158

>  <Cat> (487)
S2662

>  <Name> (487)
ICG-001

>  <Synonyms> (487)
N/A

>  <Target> (487)
Wnt/beta-catenin

>  <Form> (487)
Free Base

>  <CAS> (487)
780757-88-2

>  <URL> (487)
http://www.selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (488)
916

>  <Formula> (488)
C25H30F3N5O4

>  <MolWeight> (488)
521.5320096

>  <Cat> (488)
S2656

>  <Name> (488)
PF-04929113 (SNX-5422)

>  <Synonyms> (488)
N/A 

>  <Target> (488)
HSP

>  <Form> (488)
Free Base

>  <CAS> (488)
908115-27-5

>  <URL> (488)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Ciprofibrate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (489)
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>  <MolWeight> (489)
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>  <Cat> (489)
S2665

>  <Name> (489)
Ciprofibrate

>  <Synonyms> (489)
N/A

>  <Target> (489)
PPAR

>  <Form> (489)
Free Base

>  <CAS> (489)
52214-84-3

>  <URL> (489)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
Geldanamycin.cdx
csChFnd80/10282011172D

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>  <Target> (490)
HSP

>  <Form> (490)
Free Base

>  <CAS> (490)
30562-34-6

>  <URL> (490)
http://www.selleckchem.com/products/geldanamycin.html

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N/A

>  <Target> (491)
AMPK

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Free Base

>  <CAS> (491)
844499-71-4

>  <URL> (491)
http://www.selleckchem.com/products/a-769662.html

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KX2-391

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N/A

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Src

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Free Base

>  <CAS> (492)
897016-82-9

>  <URL> (492)
http://www.selleckchem.com/products/kx2-391.html

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>  <Target> (493)
IGF-1, ALK

>  <Form> (493)
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>  <CAS> (493)
1116235-97-2

>  <URL> (493)
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Aurora Kinase

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942918-07-2

>  <URL> (495)
http://www.selleckchem.com/products/gsk1070916.html

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JAK 

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Free Base

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936091-26-8

>  <URL> (496)
http://www.selleckchem.com/products/tg-101348.html

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1124329-14-1

>  <URL> (497)
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M  END
>  <Mol_ID> (498)
934

>  <Formula> (498)
C15H19N7O3S

>  <MolWeight> (498)
377.42146

>  <Cat> (498)
S2699

>  <Name> (498)
CH5132799

>  <Synonyms> (498)
N/A

>  <Target> (498)
PI3K, mTOR

>  <Form> (498)
Free Base

>  <CAS> (498)
1007207-67-1

>  <URL> (498)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (499)
935

>  <Formula> (499)
C23H30N8O3S

>  <MolWeight> (499)
498.6011

>  <Cat> (499)
S2696

>  <Name> (499)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (499)
N/A 

>  <Target> (499)
mTOR, PI3K

>  <Form> (499)
Free Base

>  <CAS> (499)
1032754-93-0

>  <URL> (499)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (500)
938

>  <Formula> (500)
C24H26N2O4

>  <MolWeight> (500)
406.47424

>  <Cat> (500)
S1831

>  <Name> (500)
Carvedilol

>  <Synonyms> (500)
Coreg, Dilatrend

>  <Target> (500)
Adrenergic Receptor

>  <Form> (500)
Free Base

>  <CAS> (500)
72956-09-3

>  <URL> (500)
http://www.selleckchem.com/products/carvedilol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/10282011172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (501)
944

>  <Formula> (501)
C21H21Cl2NO5

>  <MolWeight> (501)
438.30114

>  <Cat> (501)
S2679

>  <Name> (501)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (501)
N/A

>  <Target> (501)
CDK

>  <Form> (501)
Hydrochloride

>  <CAS> (501)
131740-09-5

>  <URL> (501)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/10282011172D

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1224844-38-5

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M  END
>  <Mol_ID> (506)
950

>  <Formula> (506)
C21H28N6O2

>  <MolWeight> (506)
396.48602

>  <Cat> (506)
S2768

>  <Name> (506)
Dinaciclib (SCH727965)

>  <Synonyms> (506)
N/A 

>  <Target> (506)
CDK

>  <Form> (506)
Free Base

>  <CAS> (506)
779353-01-4

>  <URL> (506)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (507)
951

>  <Formula> (507)
C22H21ClFN3O3S

>  <MolWeight> (507)
461.9368432

>  <Cat> (507)
S2770

>  <Name> (507)
MK-5108 (VX-689)

>  <Synonyms> (507)
N/A 

>  <Target> (507)
Aurora Kinase

>  <Form> (507)
Free Base

>  <CAS> (507)
1010085-13-8

>  <URL> (507)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (508)
952

>  <Formula> (508)
C26H29N5O2

>  <MolWeight> (508)
443.54076

>  <Cat> (508)
S2730

>  <Name> (508)
Crenolanib (CP-868596)

>  <Synonyms> (508)
N/A 

>  <Target> (508)
PDGFR

>  <Form> (508)
Free Base

>  <CAS> (508)
670220-88-9

>  <URL> (508)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
Erdosteine.cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (509)
953

>  <Formula> (509)
C8H11NO4S2

>  <MolWeight> (509)
249.30724

>  <Cat> (509)
S1825

>  <Name> (509)
Erdosteine

>  <Synonyms> (509)
N/A

>  <Target> (509)
Others

>  <Form> (509)
Free Base

>  <CAS> (509)
84611-23-4 

>  <URL> (509)
http://www.selleckchem.com/products/erdosteine.html

$$$$
PAC1.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (510)
956

>  <Formula> (510)
C23H28N4O2

>  <MolWeight> (510)
392.49402

>  <Cat> (510)
S2738

>  <Name> (510)
PAC-1

>  <Synonyms> (510)
Procaspase activating compound 1

>  <Target> (510)
Caspase

>  <Form> (510)
Free Base

>  <CAS> (510)
315183-21-2

>  <URL> (510)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10282011172D

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    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (511)
958

>  <Formula> (511)
C20H22ClN3O2

>  <MolWeight> (511)
371.86058

>  <Cat> (511)
S2627

>  <Name> (511)
Tubastatin A hydrochloride

>  <Synonyms> (511)
N/A

>  <Target> (511)
HDAC

>  <Form> (511)
Hydrochloride

>  <CAS> (511)
1310693-92-5

>  <URL> (511)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/10282011172D

 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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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
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 22  7  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (512)
960

>  <Formula> (512)
C22H27N5O4

>  <MolWeight> (512)
425.48088

>  <Cat> (512)
S2743

>  <Name> (512)
PF-04691502

>  <Synonyms> (512)
N/A

>  <Target> (512)
mTOR, PI3K, Akt

>  <Form> (512)
Free Base

>  <CAS> (512)
1013101-36-4 

>  <URL> (512)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Adenine hydrochloride.cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (513)
961

>  <Formula> (513)
C5H6ClN5

>  <MolWeight> (513)
171.58764

>  <Cat> (513)
S1983

>  <Name> (513)
Adenine hydrochloride

>  <Synonyms> (513)
N/A

>  <Target> (513)
DNA/RNA Synthesis

>  <Form> (513)
Hydrochloride

>  <CAS> (513)
2922-28-3 

>  <URL> (513)
http://www.selleckchem.com/products/adenine-hydrochloride.html

$$$$
Lacidipine.cdx
csChFnd80/10282011172D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (514)
968

>  <Formula> (514)
C26H33NO6

>  <MolWeight> (514)
455.54332

>  <Cat> (514)
S1994

>  <Name> (514)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (514)
Lacipil, Motens

>  <Target> (514)
Calcium Channel 

>  <Form> (514)
Free Base

>  <CAS> (514)
103890-78-4

>  <URL> (514)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/10282011172D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (515)
972

>  <Formula> (515)
C8H12ClNO3

>  <MolWeight> (515)
205.63878

>  <Cat> (515)
S3113

>  <Name> (515)
Pyridoxine hydrochloride

>  <Synonyms> (515)
N/A 

>  <Target> (515)
Vitamin

>  <Form> (515)
Hydrochloride

>  <CAS> (515)
58-56-0

>  <URL> (515)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Ganciclovir.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (516)
980

>  <Formula> (516)
C9H13N5O4

>  <MolWeight> (516)
255.23062

>  <Cat> (516)
S1878

>  <Name> (516)
Ganciclovir

>  <Synonyms> (516)
Cytovene

>  <Target> (516)
Antifection

>  <Form> (516)
Free Base

>  <CAS> (516)
82410-32-0

>  <URL> (516)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Uridine.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (517)
983

>  <Formula> (517)
C9H12N2O6

>  <MolWeight> (517)
244.20138

>  <Cat> (517)
S2029

>  <Name> (517)
Uridine

>  <Synonyms> (517)
N/A

>  <Target> (517)
DNA/RNA Synthesis

>  <Form> (517)
Free Base

>  <CAS> (517)
58-96-8

>  <URL> (517)
http://www.selleckchem.com/products/uridine.html

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/10282011172D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (518)
984

>  <Formula> (518)
C18H28N2O7

>  <MolWeight> (518)
384.42412

>  <Cat> (518)
S1657

>  <Name> (518)
Enalaprilat dihydrate

>  <Synonyms> (518)
N/A

>  <Target> (518)
RAAS

>  <Form> (518)
Dihydrate

>  <CAS> (518)
84680-54-6 

>  <URL> (518)
http://www.selleckchem.com/products/Enalaprilat.html

$$$$
Acemetacin.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007    5.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (519)
986

>  <Formula> (519)
C21H18ClNO6

>  <MolWeight> (519)
415.82372

>  <Cat> (519)
S2602

>  <Name> (519)
Acemetacin (Emflex)

>  <Synonyms> (519)
N/A 

>  <Target> (519)
COX

>  <Form> (519)
Free Base

>  <CAS> (519)
53164-05-9

>  <URL> (519)
http://www.selleckchem.com/products/acemetacin-emflex.html

$$$$
Clobetasol propionate.cdx
csChFnd80/10282011172D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (520)
990

>  <Formula> (520)
C25H32ClFO5

>  <MolWeight> (520)
466.9699832

>  <Cat> (520)
S2584

>  <Name> (520)
Clobetasol propionate

>  <Synonyms> (520)
N/A

>  <Target> (520)
Glucocorticoid Receptor

>  <Form> (520)
Free Base

>  <CAS> (520)
25122-46-7

>  <URL> (520)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (521)
991

>  <Formula> (521)
C15H10Cl2N2O2

>  <MolWeight> (521)
321.1581

>  <Cat> (521)
S2610

>  <Name> (521)
Lonidamine

>  <Synonyms> (521)
N/A

>  <Target> (521)
Others

>  <Form> (521)
Free Base

>  <CAS> (521)
50264-69-2

>  <URL> (521)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Phenacetin.cdx
csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (522)
994

>  <Formula> (522)
C10H13NO2

>  <MolWeight> (522)
179.21572

>  <Cat> (522)
S2577

>  <Name> (522)
Phenacetin

>  <Synonyms> (522)
N/A

>  <Target> (522)
COX

>  <Form> (522)
Free Base

>  <CAS> (522)
62-44-2

>  <URL> (522)
http://www.selleckchem.com/products/phenacetin.html

$$$$
Pioglitazone.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    2.8953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    2.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (523)
995

>  <Formula> (523)
C19H20N2O3S

>  <MolWeight> (523)
356.4387

>  <Cat> (523)
S2590

>  <Name> (523)
Pioglitazone (Actos)

>  <Synonyms> (523)
N/A 

>  <Target> (523)
PPAR

>  <Form> (523)
Free Base

>  <CAS> (523)
111025-46-8

>  <URL> (523)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Tolfenamic acid.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (524)
998

>  <Formula> (524)
C14H12ClNO2

>  <MolWeight> (524)
261.70358

>  <Cat> (524)
S1959

>  <Name> (524)
Tolfenamic acid

>  <Synonyms> (524)
N/A

>  <Target> (524)
COX

>  <Form> (524)
Free Base

>  <CAS> (524)
13710-19-5

>  <URL> (524)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
Tolvaptan.cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    5.6055    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    1.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    5.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    5.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510    5.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    5.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    3.6469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    5.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    5.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2965    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0841    7.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9027    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8764    2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1653    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  4  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (525)
999

>  <Formula> (525)
C26H25ClN2O3

>  <MolWeight> (525)
448.9413

>  <Cat> (525)
S2593

>  <Name> (525)
Tolvaptan (OPC-41061)

>  <Synonyms> (525)
Samsca 

>  <Target> (525)
Estrogen/progestogen Receptor

>  <Form> (525)
Free Base

>  <CAS> (525)
150683-30-0

>  <URL> (525)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

$$$$
Zidovudine.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (526)
1000

>  <Formula> (526)
C10H13N5O4

>  <MolWeight> (526)
267.24132

>  <Cat> (526)
S2579

>  <Name> (526)
Zidovudine (Retrovir)

>  <Synonyms> (526)
azidothymidine

>  <Target> (526)
Reverse Transcriptase

>  <Form> (526)
Free Base

>  <CAS> (526)
30516-87-1

>  <URL> (526)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
Cephalomannine.cdx
csChFnd80/10282011172D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (527)
1002

>  <Formula> (527)
C45H53NO14

>  <MolWeight> (527)
831.90062

>  <Cat> (527)
S2408

>  <Name> (527)
Cephalomannine

>  <Synonyms> (527)
N/A

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <CAS> (527)
71610-00-9

>  <URL> (527)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Geniposide.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (528)
1004

>  <Formula> (528)
C17H24O10

>  <MolWeight> (528)
388.36646

>  <Cat> (528)
S2411

>  <Name> (528)
Geniposide

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <CAS> (528)
24512-63-8

>  <URL> (528)
http://www.selleckchem.com/products/geniposide.html

$$$$
Idebenone.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (529)
1007

>  <Formula> (529)
C19H30O5

>  <MolWeight> (529)
338.4385

>  <Cat> (529)
S2605

>  <Name> (529)
Idebenone

>  <Synonyms> (529)
N/A

>  <Target> (529)
ROS

>  <Form> (529)
Free Base

>  <CAS> (529)
58186-27-9

>  <URL> (529)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/10282011172D

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 23 13  1  0  0  0  0
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M  END
>  <Mol_ID> (530)
1008

>  <Formula> (530)
C23H28O11

>  <MolWeight> (530)
480.46182

>  <Cat> (530)
S2410

>  <Name> (530)
Paeoniflorin

>  <Synonyms> (530)
N/A

>  <Target> (530)
Others

>  <Form> (530)
Free Base

>  <CAS> (530)
23180-57-6 

>  <URL> (530)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Cytidine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (531)
1015

>  <Formula> (531)
C9H13N3O5

>  <MolWeight> (531)
243.21662

>  <Cat> (531)
S2053

>  <Name> (531)
Cytidine

>  <Synonyms> (531)
N/A

>  <Target> (531)
Others

>  <Form> (531)
Free Base

>  <CAS> (531)
65-46-3

>  <URL> (531)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (532)
1016

>  <Formula> (532)
C9H11FN2O5

>  <MolWeight> (532)
246.1924432

>  <Cat> (532)
S2045

>  <Name> (532)
Doxifluridine

>  <Synonyms> (532)
N/A

>  <Target> (532)
Phosphorylase

>  <Form> (532)
Free Base

>  <CAS> (532)
436349

>  <URL> (532)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Memantine HCl.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (533)
1018

>  <Formula> (533)
C12H22ClN

>  <MolWeight> (533)
215.76278

>  <Cat> (533)
S2043

>  <Name> (533)
Memantine hydrochloride (Namenda)

>  <Synonyms> (533)
N/A 

>  <Target> (533)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (533)
Hydrochloride

>  <CAS> (533)
41100-52-1

>  <URL> (533)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
LY2811376.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 20 15  1  0  0  0  0
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 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (534)
1022

>  <Formula> (534)
C15H14F2N4S

>  <MolWeight> (534)
320.3602664

>  <Cat> (534)
S1528

>  <Name> (534)
LY2811376

>  <Synonyms> (534)
LY 2811376 

>  <Target> (534)
5-alpha Reductase

>  <Form> (534)
Free Base

>  <CAS> (534)
1194044-20-6

>  <URL> (534)
http://www.selleckchem.com/products/LY2811376.html

$$$$
Thalidomide.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
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   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
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 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (535)
1023

>  <Formula> (535)
C13H10N2O4

>  <MolWeight> (535)
258.2295

>  <Cat> (535)
S1193

>  <Name> (535)
Thalidomide

>  <Synonyms> (535)
Thalomid 

>  <Target> (535)
E3 Ligase ,TNF-alpha

>  <Form> (535)
Free Base

>  <CAS> (535)
50-35-1

>  <URL> (535)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/10282011172D

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    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (536)
1024

>  <Formula> (536)
C23H36N2O2

>  <MolWeight> (536)
372.54414

>  <Cat> (536)
S1197

>  <Name> (536)
Finasteride

>  <Synonyms> (536)
N/A 

>  <Target> (536)
5-alpha Reductase

>  <Form> (536)
Free Base

>  <CAS> (536)
98319-26-7

>  <URL> (536)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Dacarbazine.cdx
csChFnd80/10282011172D

 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> (537)
1026

>  <Formula> (537)
C6H10N6O

>  <MolWeight> (537)
182.1832

>  <Cat> (537)
S1221

>  <Name> (537)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (537)
DTIC 

>  <Target> (537)
DNA/RNA Synthesis

>  <Form> (537)
Free Base

>  <CAS> (537)
891986

>  <URL> (537)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/10282011172D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 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
  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
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (538)
1030

>  <Formula> (538)
C14H22N2O

>  <MolWeight> (538)
234.33728

>  <Cat> (538)
S1357

>  <Name> (538)
Lidocaine (Alphacaine)

>  <Synonyms> (538)
Alphacaine, Xylocaine, lignocaine

>  <Target> (538)
Histamine Receptor

>  <Form> (538)
Free Base

>  <CAS> (538)
137-58-6

>  <URL> (538)
http://www.selleckchem.com/products/Lidocaine.html

$$$$
Tioxolone.cdx
csChFnd80/10282011172D

 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> (539)
1032

>  <Formula> (539)
C7H4O3S

>  <MolWeight> (539)
168.16986

>  <Cat> (539)
S2603

>  <Name> (539)
Tioxolone

>  <Synonyms> (539)
N/A 

>  <Target> (539)
Carbonic Anhydrase

>  <Form> (539)
Free Base

>  <CAS> (539)
4991-65-5

>  <URL> (539)
http://www.selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/10282011172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (540)
1034

>  <Formula> (540)
C12H11N3O

>  <MolWeight> (540)
213.23524

>  <Cat> (540)
S2742

>  <Name> (540)
PHA-767491

>  <Synonyms> (540)
N/A 

>  <Target> (540)
CDK

>  <Form> (540)
Free Base

>  <CAS> (540)
845714-00-3

>  <URL> (540)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/10282011172D

 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> (541)
1036

>  <Formula> (541)
C7H6NaO3

>  <MolWeight> (541)
161.11051

>  <Cat> (541)
S3137

>  <Name> (541)
Sodium salicylate

>  <Synonyms> (541)
N/A 

>  <Target> (541)
NF-¦ÊB

>  <Form> (541)
sodium salt

>  <CAS> (541)
54-21-7

>  <URL> (541)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/10282011172D

 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> (542)
1039

>  <Formula> (542)
C12H10FN3O2S

>  <MolWeight> (542)
279.2901032

>  <Cat> (542)
S2824

>  <Name> (542)
TPCA-1

>  <Synonyms> (542)
N/A 

>  <Target> (542)
IKK

>  <Form> (542)
Free Base

>  <CAS> (542)
507475-17-4

>  <URL> (542)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Trimethoprim.cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (543)
1040

>  <Formula> (543)
C14H18N4O3

>  <MolWeight> (543)
290.31772

>  <Cat> (543)
S3129

>  <Name> (543)
Trimethoprim

>  <Synonyms> (543)
N/A 

>  <Target> (543)
Antifection

>  <Form> (543)
Free Base

>  <CAS> (543)
738-70-5

>  <URL> (543)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Entacapone.cdx
csChFnd80/10282011172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (544)
1041

>  <Formula> (544)
C14H15N3O5

>  <MolWeight> (544)
305.286

>  <Cat> (544)
S3147

>  <Name> (544)
Entacapone

>  <Synonyms> (544)
N/A 

>  <Target> (544)
Histone Methyltransferase

>  <Form> (544)
Free Base

>  <CAS> (544)
130929-57-6

>  <URL> (544)
http://www.selleckchem.com/products/entacapone.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (545)
1045

>  <Formula> (545)
C23H28ClN

>  <MolWeight> (545)
353.92812

>  <Cat> (545)
S3154

>  <Name> (545)
Butenafine HCl

>  <Synonyms> (545)
N/A 

>  <Target> (545)
Antifection

>  <Form> (545)
HCl

>  <CAS> (545)
101827-46-7

>  <URL> (545)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Brinzolamide.cdx
csChFnd80/10282011172D

 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> (546)
1050

>  <Formula> (546)
C12H21N3O5S3

>  <MolWeight> (546)
383.50724

>  <Cat> (546)
S3178

>  <Name> (546)
Brinzolamide

>  <Synonyms> (546)
Azopt 

>  <Target> (546)
Carbonic Anhydrase

>  <Form> (546)
Free Base

>  <CAS> (546)
138890-62-7

>  <URL> (546)
http://www.selleckchem.com/products/brinzolamide.html

$$$$
Flumequine.cdx
csChFnd80/10282011172D

 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> (547)
1053

>  <Formula> (547)
C14H12FNO3

>  <MolWeight> (547)
261.2483832

>  <Cat> (547)
S3181

>  <Name> (547)
Flumequine

>  <Synonyms> (547)
N/A 

>  <Target> (547)
Topoisomerase

>  <Form> (547)
Free Base

>  <CAS> (547)
42835-25-6

>  <URL> (547)
http://www.selleckchem.com/products/flumequine.html

$$$$
Triflusal.cdx
csChFnd80/10282011172D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 O   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
    0.5124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (548)
1061

>  <Formula> (548)
C10H7F3O4

>  <MolWeight> (548)
248.1553896

>  <Cat> (548)
S3200

>  <Name> (548)
Triflusal

>  <Synonyms> (548)
N/A 

>  <Target> (548)
COX

>  <Form> (548)
Free Base

>  <CAS> (548)
322-79-2

>  <URL> (548)
http://www.selleckchem.com/products/triflusal.html

$$$$
AZD 6482.cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    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  2  0  0  0  0
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 18 22  1  0  0  0  0
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M  END
>  <Mol_ID> (549)
1062

>  <Formula> (549)
C22H24N4O4

>  <MolWeight> (549)
408.45036

>  <Cat> (549)
S1462

>  <Name> (549)
AZD6482

>  <Synonyms> (549)
N/A 

>  <Target> (549)
PI3K

>  <Form> (549)
Free Base

>  <CAS> (549)
1173900-33-8

>  <URL> (549)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/10282011172D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  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
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  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
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 22 23  2  0  0  0  0
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 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1068

>  <Formula> (550)
C19H14N2O2S

>  <MolWeight> (550)
334.39166

>  <Cat> (550)
S2823

>  <Name> (550)
Tideglusib

>  <Synonyms> (550)
N/A 

>  <Target> (550)
GSK-3

>  <Form> (550)
Free Base

>  <CAS> (550)
865854-05-3 

>  <URL> (550)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    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
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  6  0  0  0
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  8 10  1  0  0  0  0
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  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (551)
1070

>  <Formula> (551)
C6H8O6

>  <MolWeight> (551)
176.12412

>  <Cat> (551)
S3114

>  <Name> (551)
Vitamin C (Ascorbic acid)

>  <Synonyms> (551)
N/A 

>  <Target> (551)
Vitamin

>  <Form> (551)
Free Base

>  <CAS> (551)
50-81-7

>  <URL> (551)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10282011172D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (552)
1072

>  <Formula> (552)
C40H57N5O7

>  <MolWeight> (552)
719.90988

>  <Cat> (552)
S2853

>  <Name> (552)
Carfilzomib (PR-171)

>  <Synonyms> (552)
N/A 

>  <Target> (552)
Proteasome

>  <Form> (552)
Free Base

>  <CAS> (552)
868540-17-4

>  <URL> (552)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (553)
1073

>  <Formula> (553)
C17H14O4S

>  <MolWeight> (553)
314.35566

>  <Cat> (553)
S3043

>  <Name> (553)
Rofecoxib (Vioxx)

>  <Synonyms> (553)
N/A 

>  <Target> (553)
COX

>  <Form> (553)
Free Base

>  <CAS> (553)
N/A 

>  <URL> (553)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
Equol.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (554)
1079

>  <Formula> (554)
C15H14O3

>  <MolWeight> (554)
242.26986

>  <Cat> (554)
S2450

>  <Name> (554)
Equol

>  <Synonyms> (554)
N/A 

>  <Target> (554)
Estrogen/progestogen Receptor

>  <Form> (554)
Free Base

>  <CAS> (554)
531-95-3

>  <URL> (554)
http://www.selleckchem.com/products/equol.html

$$$$
StemRegenin 1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (555)
1082

>  <Formula> (555)
C24H23N5OS

>  <MolWeight> (555)
429.53732

>  <Cat> (555)
S2858

>  <Name> (555)
StemRegenin 1

>  <Synonyms> (555)
N/A 

>  <Target> (555)
AhR

>  <Form> (555)
Free Base

>  <CAS> (555)
1227633-49-9

>  <URL> (555)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (556)
1084

>  <Formula> (556)
C9H12ClN3O4

>  <MolWeight> (556)
261.66228

>  <Cat> (556)
S1973

>  <Name> (556)
Cyclocytidine HCl

>  <Synonyms> (556)
N/A 

>  <Target> (556)
DNA/RNA Synthesis

>  <Form> (556)
Hydrochloride

>  <CAS> (556)
10212-25-6

>  <URL> (556)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (557)
1085

>  <Formula> (557)
C15H8ClF6NO2

>  <MolWeight> (557)
383.6729392

>  <Cat> (557)
S2864

>  <Name> (557)
IMD0354

>  <Synonyms> (557)
N/A

>  <Target> (557)
IKK

>  <Form> (557)
Free Base

>  <CAS> (557)
978-62-1

>  <URL> (557)
http://www.selleckchem.com/products/imd-0354.html

$$$$
ML130.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (558)
1086

>  <Formula> (558)
C14H13N3O2S

>  <MolWeight> (558)
287.33692

>  <Cat> (558)
S2863

>  <Name> (558)
ML130

>  <Synonyms> (558)
N/A

>  <Target> (558)
NOD1

>  <Form> (558)
Free Base

>  <CAS> (558)
799264-47-4

>  <URL> (558)
http://www.selleckchem.com/products/ml130.html

$$$$
T0070907.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (559)
1087

>  <Formula> (559)
C12H8ClN3O3

>  <MolWeight> (559)
277.66322

>  <Cat> (559)
S2871

>  <Name> (559)
T0070907

>  <Synonyms> (559)
N/A

>  <Target> (559)
PPAR

>  <Form> (559)
Free Base

>  <CAS> (559)
313516-66-4

>  <URL> (559)
http://www.selleckchem.com/products/t0070907.html

$$$$
WHI-P154.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (560)
1090

>  <Formula> (560)
C16H14BrN3O3

>  <MolWeight> (560)
376.20466

>  <Cat> (560)
S2867

>  <Name> (560)
WHI-P154

>  <Synonyms> (560)
N/A

>  <Target> (560)
JAK, EGFR

>  <Form> (560)
Free Base

>  <CAS> (560)
211555-04-3

>  <URL> (560)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/10282011172D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (561)
1094

>  <Formula> (561)
C22H34O7

>  <MolWeight> (561)
410.50116

>  <Cat> (561)
S2449

>  <Name> (561)
Forskolin

>  <Synonyms> (561)
Coleonol

>  <Target> (561)
cAMP

>  <Form> (561)
Free Base

>  <CAS> (561)
66575-29-9

>  <URL> (561)
http://www.selleckchem.com/products/forskolin.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/10282011172D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (562)
1096

>  <Formula> (562)
C18H22Cl2N2O2

>  <MolWeight> (562)
369.28548

>  <Cat> (562)
S3063

>  <Name> (562)
Diclofenac Diethylamine

>  <Synonyms> (562)
N/A

>  <Target> (562)
COX

>  <Form> (562)
Diethylamine

>  <CAS> (562)
78213-16-8

>  <URL> (562)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/10282011172D

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 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (563)
1097

>  <Formula> (563)
C14H10Cl2KNO2

>  <MolWeight> (563)
334.239

>  <Cat> (563)
S3062

>  <Name> (563)
Diclofenac Potassium

>  <Synonyms> (563)
N/A

>  <Target> (563)
Immunology & Inflammation related

>  <Form> (563)
Potassium

>  <CAS> (563)
15307-81-0

>  <URL> (563)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/10282011172D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (564)
1105

>  <Formula> (564)
CNa3O5P

>  <MolWeight> (564)
191.950771

>  <Cat> (564)
S3076

>  <Name> (564)
Foscarnet Sodium

>  <Synonyms> (564)
N/A

>  <Target> (564)
Reverse Transcriptase

>  <Form> (564)
Sodium

>  <CAS> (564)
63585-09-1
63585-09-1

>  <URL> (564)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (565)
1107

>  <Formula> (565)
C9H10O3

>  <MolWeight> (565)
166.1739

>  <Cat> (565)
S2425

>  <Name> (565)
Apocynin (Acetovanillone)

>  <Synonyms> (565)
N/A

>  <Target> (565)
NADPH oxidase

>  <Form> (565)
Free Base

>  <CAS> (565)
498-02-2

>  <URL> (565)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/10282011172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (566)
1108

>  <Formula> (566)
C23H28O6

>  <MolWeight> (566)
400.46482

>  <Cat> (566)
S3600

>  <Name> (566)
Schisandrin B

>  <Synonyms> (566)
N/A

>  <Target> (566)
Others

>  <Form> (566)
Free Base

>  <CAS> (566)
61281-37-6

>  <URL> (566)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/10282011172D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (567)
1109

>  <Formula> (567)
C38H44O8

>  <MolWeight> (567)
628.75116

>  <Cat> (567)
S2448

>  <Name> (567)
Gambogic Acid

>  <Synonyms> (567)
N/A

>  <Target> (567)
Bcl-2,Caspase

>  <Form> (567)
Free Base

>  <CAS> (567)
2752-65-0

>  <URL> (567)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    5.6165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2179    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    6.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9012    8.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    8.4218    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  1  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (568)
1110

>  <Formula> (568)
C22H19ClO3

>  <MolWeight> (568)
366.83746

>  <Cat> (568)
S3079

>  <Name> (568)
Atovaquone (Atavaquone)

>  <Synonyms> (568)
N/A

>  <Target> (568)
Antifection

>  <Form> (568)
Free Base

>  <CAS> (568)
95233-18-4

>  <URL> (568)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
U-104.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (569)
1112

>  <Formula> (569)
C13H12FN3O3S

>  <MolWeight> (569)
309.3160832

>  <Cat> (569)
S2866

>  <Name> (569)
U-104

>  <Synonyms> (569)
N/A

>  <Target> (569)
Carbonic Anhydrase

>  <Form> (569)
Free Base

>  <CAS> (569)
178606-66-1

>  <URL> (569)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (570)
1114

>  <Formula> (570)
C21H26N4O8S

>  <MolWeight> (570)
494.51814

>  <Cat> (570)
S2874

>  <Name> (570)
Camostat Mesilate (FOY-305)

>  <Synonyms> (570)
N/A

>  <Target> (570)
HCV Protease

>  <Form> (570)
Mesilate

>  <CAS> (570)
59721-29-8

>  <URL> (570)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Rupatadine fumarate.cdx
csChFnd80/10282011172D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    6.4711   10.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    9.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (571)
1115

>  <Formula> (571)
C30H30ClN3O4

>  <MolWeight> (571)
532.0299

>  <Cat> (571)
S3052

>  <Name> (571)
Rupatadine Fumarate

>  <Synonyms> (571)
N/A

>  <Target> (571)
Histamine Receptor

>  <Form> (571)
Fumarate

>  <CAS> (571)
182349-12-8

>  <URL> (571)
http://www.selleckchem.com/products/rupatadine-fumarate.html

$$$$
IKK-16.cdx
csChFnd80/10282011172D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (572)
1121

>  <Formula> (572)
C28H29N5OS

>  <MolWeight> (572)
483.62776

>  <Cat> (572)
S2882

>  <Name> (572)
IKK-16

>  <Synonyms> (572)
N/A

>  <Target> (572)
IKK

>  <Form> (572)
Free Base

>  <CAS> (572)
873225-46-8

>  <URL> (572)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/10282011172D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (573)
1123

>  <Formula> (573)
C30H48O3

>  <MolWeight> (573)
456.70032

>  <Cat> (573)
S3603

>  <Name> (573)
Betulinic acid

>  <Target> (573)
N/A

>  <Form> (573)
Free Base

>  <CAS> (573)
472-15-1

>  <URL> (573)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/10282011172D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (574)
1124

>  <Formula> (574)
C20H24O6

>  <MolWeight> (574)
360.40096

>  <Cat> (574)
S3604

>  <Name> (574)
Triptolide

>  <Synonyms> (574)
N/A

>  <Target> (574)
NF-¦ÊB

>  <Form> (574)
Free Base

>  <CAS> (574)
38748-32-2

>  <URL> (574)
http://www.selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (575)
1126

>  <Formula> (575)
C12H11NO

>  <MolWeight> (575)
185.22184

>  <Cat> (575)
S2907

>  <Name> (575)
Pirfenidone

>  <Synonyms> (575)
N/A

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

>  <Form> (575)
Free Base

>  <CAS> (575)
53179-13-8

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

$$$$
Tempol.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (576)
1127

>  <Formula> (576)
C9H18NO2 *

>  <MolWeight> (576)
172.24472

>  <Cat> (576)
S2910

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Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (576)
N/A

>  <Target> (576)
Immunology & Inflammation related

>  <Form> (576)
Free Base

>  <CAS> (576)
2226-96-2

>  <URL> (576)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
BI-D1870.cdx
csChFnd80/10282011172D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (577)
1130

>  <Formula> (577)
C19H23F2N5O2

>  <MolWeight> (577)
391.4150264

>  <Cat> (577)
S2843

>  <Name> (577)
BI-D1870

>  <Synonyms> (577)
N/A

>  <Target> (577)
S6 Kinase

>  <Form> (577)
Free Base

>  <CAS> (577)
501437-28-1

>  <URL> (577)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/10282011172D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  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
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 14 10  2  0  0  0  0
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 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (578)
1137

>  <Formula> (578)
C17H18N6

>  <MolWeight> (578)
306.36502

>  <Cat> (578)
S2902

>  <Name> (578)
S-Ruxolitinib

>  <Synonyms> (578)
N/A

>  <Target> (578)
JAK

>  <Form> (578)
Free Base

>  <CAS> (578)
941685-37-6

>  <URL> (578)
http://www.selleckchem.com/products/s-ruxolitinib.html

$$$$
Lumiracoxib.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 14  9  1  0  0  0  0
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  4 20  1  0  0  0  0
M  END
>  <Mol_ID> (579)
1138

>  <Formula> (579)
C15H13ClFNO2

>  <MolWeight> (579)
293.7206232

>  <Cat> (579)
S2903

>  <Name> (579)
Lumiracoxib (COX-189)

>  <Synonyms> (579)
N/A

>  <Target> (579)
COX

>  <Form> (579)
Free Base

>  <CAS> (579)
220991-20-8

>  <URL> (579)
http://www.selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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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
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M  END
>  <Mol_ID> (580)
1144

>  <Formula> (580)
C19H21ClFNO3

>  <MolWeight> (580)
365.8263432

>  <Cat> (580)
S3005

>  <Name> (580)
Paroxetine HCl

>  <Synonyms> (580)
N/A

>  <Target> (580)
5-HT Receptor

>  <Form> (580)
Hydrochloride

>  <CAS> (580)
78246-49-8

>  <URL> (580)
http://www.selleckchem.com/products/paroxetine-hcl.html

$$$$
Cisatracurium besylate.cdx
csChFnd80/10282011172D

 87 92  0  0  0  0  0  0  0  0999 V2000
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1149

>  <Formula> (581)
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1243.47918

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>  <Name> (581)
Cisatracurium besylate (Nimbex)

>  <Synonyms> (581)
N/A

>  <Target> (581)
Adrenergic Receptor

>  <Form> (581)
Besylate

>  <CAS> (581)
96946-42-8

>  <URL> (581)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

$$$$
GW9662.cdx
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1154

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C13H9ClN2O3

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GW9662

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N/A

>  <Target> (582)
PPAR

>  <Form> (582)
Free Base

>  <CAS> (582)
22978-25-2

>  <URL> (582)
http://www.selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
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1155

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C26H26N4O3

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442.50964

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S2911

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Go 6983

>  <Synonyms> (583)
N/A

>  <Target> (583)
PKC

>  <Form> (583)
Free Base

>  <CAS> (583)
133053-19-7

>  <URL> (583)
http://www.selleckchem.com/products/go-6983.html

$$$$
Dapivirine.cdx
csChFnd80/10282011172D

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1156

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C20H19N5

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>  <Cat> (584)
S2914

>  <Name> (584)
Dapivirine (TMC120)

>  <Synonyms> (584)
N/A

>  <Target> (584)
Reverse Transcriptase

>  <Form> (584)
Free Base

>  <CAS> (584)
244767-67-7

>  <URL> (584)
http://www.selleckchem.com/products/dapivirine.html

$$$$
IOX2.cdx
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C20H22BrCl2N3O2S

>  <MolWeight> (590)
519.28258

>  <Cat> (590)
S1582

>  <Name> (590)
H 89 2HCl

>  <Synonyms> (590)
N/A

>  <Target> (590)
S6 Kinase

>  <Form> (590)
Dihydrochloride

>  <CAS> (590)
130964-39-5

>  <URL> (590)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (591)
1174

>  <Formula> (591)
C14H12O3S

>  <MolWeight> (591)
260.30828

>  <Cat> (591)
S1761

>  <Name> (591)
Suprofen (Profenal)

>  <Synonyms> (591)
Profenal, Topalgic, Suprol

>  <Target> (591)
COX

>  <Form> (591)
Free Base

>  <CAS> (591)
40828-46-4

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

$$$$
Oxfendazole.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (592)
1176

>  <Formula> (592)
C15H13N3O3S

>  <MolWeight> (592)
315.34702

>  <Cat> (592)
S1830

>  <Name> (592)
Oxfendazole

>  <Synonyms> (592)
N/A

>  <Target> (592)
Antifection

>  <Form> (592)
Free Base

>  <CAS> (592)
53716-50-0

>  <URL> (592)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Linezolid.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (593)
1179

>  <Formula> (593)
C23H23N7O5

>  <MolWeight> (593)
477.47262

>  <Cat> (593)
S1497

>  <Name> (593)
Pralatrexate(Folotyn)

>  <Synonyms> (593)
Folotyn

>  <Target> (593)
DHFR

>  <Form> (593)
Free Base

>  <CAS> (593)
146464-95-1

>  <URL> (593)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (594)
1181

>  <Formula> (594)
C18H25N3O2

>  <MolWeight> (594)
315.41

>  <Cat> (594)
S1540

>  <Name> (594)
Saxagliptin (BMS-477118,Onglyza)

>  <Synonyms> (594)
N/A

>  <Target> (594)
DPP-4

>  <Form> (594)
Free Base

>  <CAS> (594)
361442-04-8

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

$$$$
Pranoprofen.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (595)
1187

>  <Formula> (595)
C15H13NO3

>  <MolWeight> (595)
255.26862

>  <Cat> (595)
S1960

>  <Name> (595)
Pranoprofen

>  <Synonyms> (595)
N/A

>  <Target> (595)
COX

>  <Form> (595)
Free Base

>  <CAS> (595)
52549-17-4

>  <URL> (595)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
Rebamipide.cdx
csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (596)
1193

>  <Formula> (596)
C19H15ClN2O4

>  <MolWeight> (596)
370.7864

>  <Cat> (596)
S2032

>  <Name> (596)
Rebamipide

>  <Synonyms> (596)
N/A

>  <Target> (596)
Others

>  <Form> (596)
Free Base

>  <CAS> (596)
90098-04-7

>  <URL> (596)
http://www.selleckchem.com/products/rebamipide.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/10282011172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (597)
1194

>  <Formula> (597)
C14H21Br2ClN2

>  <MolWeight> (597)
412.59094

>  <Cat> (597)
S2060

>  <Name> (597)
Bromhexine HCl

>  <Synonyms> (597)
N/A

>  <Target> (597)
Others

>  <Form> (597)
HCl

>  <CAS> (597)
611-75-6

>  <URL> (597)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/10282011172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (598)
1196

>  <Formula> (598)
C5H9NO3S

>  <MolWeight> (598)
163.19486

>  <Cat> (598)
S2062

>  <Name> (598)
Tiopronin (Thiola)

>  <Synonyms> (598)
N/A

>  <Target> (598)
ROS

>  <Form> (598)
Free Base

>  <CAS> (598)
19392

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

$$$$
Balofloxacin.cdx
csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (599)
1197

>  <Formula> (599)
C20H24FN3O4

>  <MolWeight> (599)
389.4206632

>  <Cat> (599)
S2064

>  <Name> (599)
Balofloxacin

>  <Synonyms> (599)
N/A

>  <Target> (599)
Topoisomerase

>  <Form> (599)
Free Base

>  <CAS> (599)
127294-70-6

>  <URL> (599)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/10282011172D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8632    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (600)
1203

>  <Formula> (600)
C66H68CaF2N4O10

>  <MolWeight> (600)
1155.3417264

>  <Cat> (600)
S2077

>  <Name> (600)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (600)
N/A

>  <Target> (600)
HMG-CoA Reductase

>  <Form> (600)
Calcium 

>  <CAS> (600)
134523-03-8

>  <URL> (600)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Bexarotene.cdx
csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 13  4  1  0  0  0  0
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 17 12  1  0  0  0  0
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 13 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (601)
1211

>  <Formula> (601)
C24H28O2

>  <MolWeight> (601)
348.47792

>  <Cat> (601)
S2098

>  <Name> (601)
Bexarotene

>  <Synonyms> (601)
N/A

>  <Target> (601)
Retinoid Receptor

>  <Form> (601)
Free Base

>  <CAS> (601)
153559-49-0

>  <URL> (601)
http://www.selleckchem.com/products/bexarotene.html

$$$$
Gabexate mesylate.cdx
csChFnd80/10282011172D

 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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   12.1328    5.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1992    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (602)
1213

>  <Formula> (602)
C17H27N3O7S

>  <MolWeight> (602)
417.47718

>  <Cat> (602)
S2101

>  <Name> (602)
Gabexate mesylate

>  <Synonyms> (602)
N/A

>  <Target> (602)
Proteasome

>  <Form> (602)
Mesylate

>  <CAS> (602)
56974-61-9

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

$$$$
Rasagiline mesylate.cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (603)
1214

>  <Formula> (603)
C13H17NO3S

>  <MolWeight> (603)
267.34398

>  <Cat> (603)
S2102

>  <Name> (603)
Rasagiline mesylate

>  <Synonyms> (603)
N/A

>  <Target> (603)
MAO

>  <Form> (603)
Mesylate

>  <CAS> (603)
161735-79-1

>  <URL> (603)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Flunixin meglumine.cdx
csChFnd80/10282011172D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    7.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    9.1933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4377    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  2  7  1  0  0  0  0
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 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (604)
1215

>  <Formula> (604)
C21H28F3N3O7

>  <MolWeight> (604)
491.4581296

>  <Cat> (604)
S2108

>  <Name> (604)
Flunixin meglumin

>  <Synonyms> (604)
N/A

>  <Target> (604)
COX

>  <Form> (604)
Meglumin

>  <CAS> (604)
42461-84-7

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

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/10282011172D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (605)
1216

>  <Formula> (605)
C31H45ClN2O5S

>  <MolWeight> (605)
593.2174

>  <Cat> (605)
S2114

>  <Name> (605)
Dronedarone HCl (Multaq)

>  <Synonyms> (605)
N/A

>  <Target> (605)
Potassium Channel,Sodium

>  <Form> (605)
HCl

>  <CAS> (605)
141625-93-6

>  <URL> (605)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

$$$$
Tenoxicam.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (606)
1226

>  <Formula> (606)
C13H11N3O4S2

>  <MolWeight> (606)
337.37414

>  <Cat> (606)
S2512

>  <Name> (606)
Tenoxicam(Mobiflex)

>  <Synonyms> (606)
Mobiflex

>  <Target> (606)
COX

>  <Form> (606)
Free Base

>  <CAS> (606)
59804-37-4

>  <URL> (606)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

$$$$
Clevudine.cdx
csChFnd80/10282011172D

 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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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (607)
1231

>  <Formula> (607)
C10H13FN2O5

>  <MolWeight> (607)
260.2190232

>  <Cat> (607)
S3001

>  <Name> (607)
Clevudine (Levovir)

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
Free Base

>  <CAS> (607)
163252-36-6

>  <URL> (607)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
Zaltoprofen.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
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 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (608)
1232

>  <Formula> (608)
C17H14O3S

>  <MolWeight> (608)
298.35626

>  <Cat> (608)
S3008

>  <Name> (608)
Zaltoprofen

>  <Synonyms> (608)
N/A

>  <Target> (608)
COX

>  <Form> (608)
Free Base

>  <CAS> (608)
74711-43-6

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

$$$$
Pazopanib.cdx
csChFnd80/10282011172D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    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
  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
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (609)
1233

>  <Formula> (609)
C21H23N7O2S

>  <MolWeight> (609)
437.51802

>  <Cat> (609)
S3012

>  <Name> (609)
Pazopanib

>  <Synonyms> (609)
N/A

>  <Target> (609)
VEGFR

>  <Form> (609)
Free Base

>  <CAS> (609)
444731-52-6

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

$$$$
aspirin.cdx
csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (610)
1235

>  <Formula> (610)
C9H8O4

>  <MolWeight> (610)
180.15742

>  <Cat> (610)
S3017

>  <Name> (610)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (610)
N/A

>  <Target> (610)
COX

>  <Form> (610)
Free Base

>  <CAS> (610)
50-78-2

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

$$$$
Niflumic acid.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (611)
1236

>  <Formula> (611)
C13H9F3N2O2

>  <MolWeight> (611)
282.2179696

>  <Cat> (611)
S3018

>  <Name> (611)
Niflumic acid

>  <Synonyms> (611)
N/A

>  <Target> (611)
GABA Receptor

>  <Form> (611)
Free Base

>  <CAS> (611)
4394-00-7

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

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/10282011172D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (612)
1237

>  <Formula> (612)
C25H35N3O6S

>  <MolWeight> (612)
505.6269

>  <Cat> (612)
S1639

>  <Name> (612)
Amprenavir (Agenerase)

>  <Synonyms> (612)
Agenerase

>  <Target> (612)
HIV Protease

>  <Form> (612)
Free Base

>  <CAS> (612)
161814-49-9

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

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/10282011172D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    5.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 29 31  1  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> (613)
1238

>  <Formula> (613)
C29H43N3O8S

>  <MolWeight> (613)
593.73202

>  <Cat> (613)
S1620

>  <Name> (613)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (613)
Prezista, TMC114

>  <Target> (613)
HIV Protease

>  <Form> (613)
Ethanolate

>  <CAS> (613)
635728-49-3

>  <URL> (613)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/10282011172D

 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
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    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (614)
1240

>  <Formula> (614)
C18H14N4O5S

>  <MolWeight> (614)
398.39256

>  <Cat> (614)
S1576

>  <Name> (614)
Sulfasalazine (Azulfidine)

>  <Synonyms> (614)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (614)
COX,NF-¦ÊB

>  <Form> (614)
Free Base

>  <CAS> (614)
599-79-1

>  <URL> (614)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (615)
1242

>  <Formula> (615)
C10H9NO2S

>  <MolWeight> (615)
207.24896

>  <Cat> (615)
S2913

>  <Name> (615)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (615)
N/A

>  <Target> (615)
I¦ÊB/IKK

>  <Form> (615)
Free Base

>  <CAS> (615)
19542-67-7

>  <URL> (615)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  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> (616)
1245

>  <Formula> (616)
C16H19BrN2OS

>  <MolWeight> (616)
367.30386

>  <Cat> (616)
S2929

>  <Name> (616)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (616)
N/A

>  <Target> (616)
p53

>  <Form> (616)
HBr

>  <CAS> (616)
63208-82-2

>  <URL> (616)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/10282011172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0293    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3097    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9196    3.6765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9196    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  3  0  0  0  0
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 14 21  1  0  0  0  0
 14  8  1  1  0  0  0
M  END
>  <Mol_ID> (617)
1249

>  <Formula> (617)
C20H24ClN5O2

>  <MolWeight> (617)
401.88986

>  <Cat> (617)
S2847

>  <Name> (617)
Cathepsin Inhibitor 1

>  <Synonyms> (617)
N/A

>  <Target> (617)
Cysteine Protease

>  <Form> (617)
Free Base

>  <CAS> (617)
225120-65-0

>  <URL> (617)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

$$$$
OSI-906.cdx
csChFnd80/10282011172D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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867160-71-2

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2627-69-2

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M  END
>  <Mol_ID> (623)
1267

>  <Formula> (623)
C20H21N3O7S

>  <MolWeight> (623)
447.46164

>  <Cat> (623)
S4011

>  <Name> (623)
Ampiroxicam

>  <Synonyms> (623)
N/A

>  <Target> (623)
COX

>  <Form> (623)
Free Base

>  <CAS> (623)
99464-64-9

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

$$$$
Lithocholic acid.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (624)
1268

>  <Formula> (624)
C24H40O3

>  <MolWeight> (624)
376.5726

>  <Cat> (624)
S4003

>  <Name> (624)
Lithocholic acid

>  <Synonyms> (624)
N/A

>  <Target> (624)
FXR

>  <Form> (624)
Free Base

>  <CAS> (624)
434-13-9

>  <URL> (624)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
Allylthiourea.cdx
csChFnd80/10282011172D

  7  6  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
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M  END
>  <Mol_ID> (625)
1270

>  <Formula> (625)
C4H8N2S

>  <MolWeight> (625)
116.18472

>  <Cat> (625)
S4017

>  <Name> (625)
Allylthiourea

>  <Synonyms> (625)
N/A

>  <Target> (625)
Others

>  <Form> (625)
Free Base

>  <CAS> (625)
109-57-9

>  <URL> (625)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
methazolamide.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (626)
1280

>  <Formula> (626)
C5H8N4O3S2

>  <MolWeight> (626)
236.27202

>  <Cat> (626)
S4039

>  <Name> (626)
Methazolamide

>  <Synonyms> (626)
N/A

>  <Target> (626)
Carbonic Anhydrase

>  <Form> (626)
Free Base

>  <CAS> (626)
554-57-4

>  <URL> (626)
http://www.selleckchem.com/products/methazolamide.html

$$$$
QNZ.cdx
csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (627)
1281

>  <Formula> (627)
C22H20N4O

>  <MolWeight> (627)
356.4204

>  <Cat> (627)
S4902

>  <Name> (627)
QNZ (EVP4593)

>  <Synonyms> (627)
N/A

>  <Target> (627)
NF-¦ÊB

>  <Form> (627)
Free Base

>  <CAS> (627)
545380-34-5

>  <URL> (627)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (628)
1282

>  <Formula> (628)
C9H8N2OS2

>  <MolWeight> (628)
224.30262

>  <Cat> (628)
S4907

>  <Name> (628)
SC-514 

>  <Synonyms> (628)
N/A

>  <Target> (628)
I¦ÊB/IKK

>  <Form> (628)
Free Base

>  <CAS> (628)
354812-17-2

>  <URL> (628)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/10282011172D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (629)
1283

>  <Formula> (629)
C22H20N2O5

>  <MolWeight> (629)
392.4046

>  <Cat> (629)
S4908

>  <Name> (629)
SN-38

>  <Synonyms> (629)
N/A

>  <Target> (629)
Topoisomerase

>  <Form> (629)
Free Base

>  <CAS> (629)
86639-52-3

>  <URL> (629)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/10282011172D

 38 43  0  0  0  0  0  0  0  0999 V2000
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    1.2124    5.7589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (630)
1284

>  <Formula> (630)
C27H24N2O9

>  <MolWeight> (630)
520.48746

>  <Cat> (630)
S4904

>  <Name> (630)
JZL184

>  <Synonyms> (630)
N/A

>  <Target> (630)
Lipase

>  <Form> (630)
Free Base

>  <CAS> (630)
1101854-58-3

>  <URL> (630)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (631)
1285

>  <Formula> (631)
C15H16O2

>  <MolWeight> (631)
228.28634

>  <Cat> (631)
S4051

>  <Name> (631)
Nabumetone

>  <Synonyms> (631)
Arthaxan, Relafen

>  <Target> (631)
COX

>  <Form> (631)
Free Base

>  <CAS> (631)
42924-53-8

>  <URL> (631)
http://www.selleckchem.com/products/nabumetone.html

$$$$
Vitamin D2.cdx
csChFnd80/10282011172D

 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
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  1  0  0  0
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  3  8  1  0  0  0  0
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 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
1300

>  <Formula> (632)
C28H44O

>  <MolWeight> (632)
396.64836

>  <Cat> (632)
S4035

>  <Name> (632)
Vitamin D2 (Ergocalciferol)

>  <Synonyms> (632)
N/A

>  <Target> (632)
DNA/RNA Synthesis

>  <Form> (632)
Free Base

>  <CAS> (632)
50-14-6

>  <URL> (632)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/10282011172D

 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
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    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (633)
1305

>  <Formula> (633)
C7H6NNaO3

>  <MolWeight> (633)
175.11721

>  <Cat> (633)
S4073

>  <Name> (633)
Sodium 4-Aminosalicylate

>  <Synonyms> (633)
N/A

>  <Target> (633)
NF-¦ÊB

>  <Form> (633)
Sodium Salt

>  <CAS> (633)
133-10-8

>  <URL> (633)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$

csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1306

>  <Formula> (634)
C16H14N2O3S

>  <MolWeight> (634)
314.35896

>  <Cat> (634)
S4049

>  <Name> (634)
Valdecoxib

>  <Synonyms> (634)
SC-65872, YM-974

>  <Target> (634)
COX

>  <Form> (634)
Free Base

>  <CAS> (634)
181695-72-7

>  <URL> (634)
http://www.selleckchem.com/products/valdecoxib.html

$$$$
Mefenamic acid.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (635)
1313

>  <Formula> (635)
C15H15NO2

>  <MolWeight> (635)
241.2851

>  <Cat> (635)
S4078

>  <Name> (635)
Mefenamic Acid

>  <Synonyms> (635)
N/A

>  <Target> (635)
COX

>  <Form> (635)
Free Base

>  <CAS> (635)
61-68-7

>  <URL> (635)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Sodium nitrite.cdx
csChFnd80/10282011172D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (636)
1315

>  <Formula> (636)
NNaO2

>  <MolWeight> (636)
68.99527

>  <Cat> (636)
S4074

>  <Name> (636)
Sodium Nitrite

>  <Synonyms> (636)
N/A

>  <Target> (636)
Others

>  <Form> (636)
Sodium Salt

>  <CAS> (636)
7632-00-0

>  <URL> (636)
http://www.selleckchem.com/products/sodium-nitrite.html

$$$$
Pirarubicin.cdx
csChFnd80/10282011172D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
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 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
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 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (637)
1316

>  <Formula> (637)
C32H37NO12

>  <MolWeight> (637)
627.63568

>  <Cat> (637)
S1393

>  <Name> (637)
Pirarubicin

>  <Synonyms> (637)
N/A

>  <Target> (637)
Topoisomerase

>  <Form> (637)
Free Base

>  <CAS> (637)
72496-41-4

>  <URL> (637)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/10282011172D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (638)
1321

>  <Formula> (638)
C8H9N2NaO3S

>  <MolWeight> (638)
236.22343

>  <Cat> (638)
S4081

>  <Name> (638)
Sulfacetamide Sodium

>  <Synonyms> (638)
N/A

>  <Target> (638)
Autophagy

>  <Form> (638)
Sodium Salt

>  <CAS> (638)
127-56-0

>  <URL> (638)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Deoxyarbutin.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1329

>  <Formula> (639)
C11H14O3

>  <MolWeight> (639)
194.22706

>  <Cat> (639)
S4132

>  <Name> (639)
Deoxyarbutin

>  <Synonyms> (639)
D-arbutin

>  <Target> (639)
Tyrosinase

>  <Form> (639)
Free Base

>  <CAS> (639)
53936-56-4

>  <URL> (639)
https://www.selleckchem.com/products/deoxyarbutin.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/10282011172D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1330

>  <Formula> (640)
C5H11Cl2N3

>  <MolWeight> (640)
184.06694

>  <Cat> (640)
S4118

>  <Name> (640)
Histamine 2HCl

>  <Synonyms> (640)
N/A

>  <Target> (640)
Histamine Receptor

>  <Form> (640)
Dihydrochloride

>  <CAS> (640)
56-92-8

>  <URL> (640)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/10282011172D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (641)
1332

>  <Formula> (641)
C18H28FN3O8S

>  <MolWeight> (641)
465.4936232

>  <Cat> (641)
S4119

>  <Name> (641)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (641)
N/A

>  <Target> (641)
Topoisomerase

>  <Form> (641)
Mesylate

>  <CAS> (641)
149676-40-4

>  <URL> (641)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10282011172D

 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> (642)
1333

>  <Formula> (642)
C10H11NaO2

>  <MolWeight> (642)
186.18291

>  <Cat> (642)
S4125

>  <Name> (642)
Sodium Phenylbutyrate

>  <Synonyms> (642)
N/A

>  <Target> (642)
HDAC

>  <Form> (642)
Sodium Salt

>  <CAS> (642)
1716-12-7

>  <URL> (642)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Troxipide.cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8268    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    7.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    7.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    6.3048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8268    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1338

>  <Formula> (643)
C15H22N2O4

>  <MolWeight> (643)
294.34618

>  <Cat> (643)
S4128

>  <Name> (643)
Troxipide

>  <Synonyms> (643)
N/A

>  <Target> (643)
Others

>  <Form> (643)
Free Base

>  <CAS> (643)
30751-05-4

>  <URL> (643)
https://www.selleckchem.com/products/troxipide.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/10282011172D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1344

>  <Formula> (644)
C15H14NNaO4

>  <MolWeight> (644)
295.26573

>  <Cat> (644)
S4149

>  <Name> (644)
Amfenac Sodium (monohydrate)

>  <Synonyms> (644)
N/A

>  <Target> (644)
COX

>  <Form> (644)
Free Base

>  <CAS> (644)
61618-27-7

>  <URL> (644)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
RIMADYL (carprofen).cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1347

>  <Formula> (645)
C15H12ClNO2

>  <MolWeight> (645)
273.71428

>  <Cat> (645)
S4136

>  <Name> (645)
Carprofen

>  <Synonyms> (645)
N/A

>  <Target> (645)
COX

>  <Form> (645)
Free Base

>  <CAS> (645)
53716-49-7

>  <URL> (645)
http://www.selleckchem.com/products/carprofen.html

$$$$
Chlorzoxazone.cdx
csChFnd80/10282011172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (646)
1351

>  <Formula> (646)
C7H4ClNO2

>  <MolWeight> (646)
169.56516

>  <Cat> (646)
S4155

>  <Name> (646)
Chlorzoxazone

>  <Synonyms> (646)
N/A

>  <Target> (646)
P450 (e.g. CYP17)

>  <Form> (646)
Free Base

>  <CAS> (646)
95-25-0

>  <URL> (646)
http://www.selleckchem.com/products/chlorzoxazone.html

$$$$
nifuroxazide.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (647)
1368

>  <Formula> (647)
C12H9N3O5

>  <MolWeight> (647)
275.21696

>  <Cat> (647)
S4182

>  <Name> (647)
Nifuroxazide

>  <Synonyms> (647)
N/A

>  <Target> (647)
STAT

>  <Form> (647)
Free Base

>  <CAS> (647)
965-52-6

>  <URL> (647)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
penfluridol.cdx
csChFnd80/10282011172D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1370

>  <Formula> (648)
C28H27ClF5NO

>  <MolWeight> (648)
523.965096

>  <Cat> (648)
S4151

>  <Name> (648)
Penfluridol

>  <Synonyms> (648)
TLP-607

>  <Target> (648)
Dopamine Receptor

>  <Form> (648)
Free Base

>  <CAS> (648)
26864-56-2

>  <URL> (648)
http://www.selleckchem.com/products/penfluridol.html

$$$$
Sasapyrine.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (649)
1372

>  <Formula> (649)
C14H10O5

>  <MolWeight> (649)
258.2262

>  <Cat> (649)
S4188

>  <Name> (649)
Sasapyrine

>  <Synonyms> (649)
N/A

>  <Target> (649)
COX

>  <Form> (649)
Free Base

>  <CAS> (649)
552-94-3

>  <URL> (649)
http://www.selleckchem.com/products/sasapyrine.html

$$$$
triclabendazole.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 15  8  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1375

>  <Formula> (650)
C14H9Cl3N2OS

>  <MolWeight> (650)
359.65806

>  <Cat> (650)
S4114

>  <Name> (650)
Triclabendazole

>  <Synonyms> (650)
N/A

>  <Target> (650)
Microtubule Associated

>  <Form> (650)
Free Base

>  <CAS> (650)
68786-66-3

>  <URL> (650)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/10282011172D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1376

>  <Formula> (651)
C4H11NO3

>  <MolWeight> (651)
121.13504

>  <Cat> (651)
S4176

>  <Name> (651)
Trometamol

>  <Synonyms> (651)
N/A

>  <Target> (651)
COX

>  <Form> (651)
Free Base

>  <CAS> (651)
77-86-1

>  <URL> (651)
http://www.selleckchem.com/products/trometamol.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (652)
1379

>  <Formula> (652)
C16H19N3O4S

>  <MolWeight> (652)
349.40476

>  <Cat> (652)
S2693

>  <Name> (652)
Resminostat (RAS2410)

>  <Synonyms> (652)
4SC-201, BYK408740

>  <Target> (652)
HDAC

>  <Form> (652)
Free Base

>  <CAS> (652)
864814-88-0

>  <URL> (652)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Aminothiazole.cdx
csChFnd80/10282011172D

  6  6  0  0  0  0  0  0  0  0999 V2000
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (653)
1380

>  <Formula> (653)
C3H4N2S

>  <MolWeight> (653)
100.14226

>  <Cat> (653)
S4198

>  <Name> (653)
Aminothiazole

>  <Synonyms> (653)
N/A

>  <Target> (653)
Antifection

>  <Form> (653)
Free Base

>  <CAS> (653)
96-50-4

>  <URL> (653)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Azaguanine-8.cdx
csChFnd80/10282011172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (654)
1381

>  <Formula> (654)
C4H4N6O

>  <MolWeight> (654)
152.11416

>  <Cat> (654)
S4194

>  <Name> (654)
Azaguanine-8

>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <CAS> (654)
134-58-7

>  <URL> (654)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/10282011172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (655)
1383

>  <Formula> (655)
C12H8O4

>  <MolWeight> (655)
216.18952

>  <Cat> (655)
S4239

>  <Name> (655)
Bergapten

>  <Synonyms> (655)
N/A

>  <Target> (655)
DNA/RNA Synthesis

>  <Form> (655)
Free Base

>  <CAS> (655)
484-20-8

>  <URL> (655)
http://www.selleckchem.com/products/bergapten.html

$$$$
Cepharanthine.cdx
csChFnd80/10282011172D

 47 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (656)
1385

>  <Formula> (656)
C37H38N2O6

>  <MolWeight> (656)
606.70742

>  <Cat> (656)
S4238

>  <Name> (656)
Cepharanthine

>  <Synonyms> (656)
N/A

>  <Target> (656)
TNF-alpha

>  <Form> (656)
Free Base

>  <CAS> (656)
481-49-2

>  <URL> (656)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/10282011172D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    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  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1393

>  <Formula> (657)
C26H30ClN3O6

>  <MolWeight> (657)
515.9859

>  <Cat> (657)
S4181

>  <Name> (657)
Nicardipine HCl

>  <Synonyms> (657)
N/A

>  <Target> (657)
Calcium Channel

>  <Form> (657)
Hydrochloride

>  <CAS> (657)
54527-84-3

>  <URL> (657)
http://www.selleckchem.com/products/nicardipine-hcl.html

$$$$
b-AP15.cdx
csChFnd80/10282011172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    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
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (658)
1399

>  <Formula> (658)
C22H17N3O6

>  <MolWeight> (658)
419.38688

>  <Cat> (658)
S4920

>  <Name> (658)
b-AP15

>  <Synonyms> (658)
N/A

>  <Target> (658)
DUB

>  <Form> (658)
Free Base

>  <CAS> (658)
1009817-63-3

>  <URL> (658)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Esmolol hydrochloride.cdx
csChFnd80/10282011172D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1405

>  <Formula> (659)
C16H26ClNO4

>  <MolWeight> (659)
331.83494

>  <Cat> (659)
S4100

>  <Name> (659)
Esmolol HCl

>  <Synonyms> (659)
N/A

>  <Target> (659)
Adrenergic Receptor

>  <Form> (659)
Hydrochloride

>  <CAS> (659)
81161-17-3, 81147-92-4(free base)

>  <URL> (659)
http://www.selleckchem.com/products/esmolol-hcl.html

$$$$
Halcinonide.cdx
csChFnd80/10282011172D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9928    0.9715    0.0000 H   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
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (660)
1408

>  <Formula> (660)
C24H32ClFO5

>  <MolWeight> (660)
454.9592832

>  <Cat> (660)
S4098

>  <Name> (660)
Halcinonide

>  <Synonyms> (660)
N/A

>  <Target> (660)
Immunology & Inflammation related

>  <Form> (660)
Free Base

>  <CAS> (660)
3093-35-4

>  <URL> (660)
http://www.selleckchem.com/products/halcinonide.html

$$$$
lomerizine hydrochloride.cdx
csChFnd80/10282011172D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (661)
1412

>  <Formula> (661)
C27H32Cl2F2N2O3

>  <MolWeight> (661)
541.4573864

>  <Cat> (661)
S4084

>  <Name> (661)
Lomerizine 2HCl

>  <Synonyms> (661)
N/A

>  <Target> (661)
Calcium Channel

>  <Form> (661)
Dihydrochloride

>  <CAS> (661)
101477-54-7, 101477-55-8(free base)

>  <URL> (661)
http://www.selleckchem.com/products/lomerizine-hcl.html

$$$$
MDBN.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1414

>  <Formula> (662)
C9H7NO4

>  <MolWeight> (662)
193.15618

>  <Cat> (662)
S4921

>  <Name> (662)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (662)
N/A

>  <Target> (662)
Tyrosinase,p97,Syk,Src

>  <Form> (662)
Free Base

>  <CAS> (662)
1485-00-3

>  <URL> (662)
http://www.selleckchem.com/products/mdbn.html

$$$$
Benzbromarone .cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (663)
1419

>  <Formula> (663)
C17H12Br2O3

>  <MolWeight> (663)
424.08338

>  <Cat> (663)
S4221

>  <Name> (663)
Benzbromarone

>  <Synonyms> (663)
N/A

>  <Target> (663)
P450 (e.g. CYP17)

>  <Form> (663)
Free Base

>  <CAS> (663)
3562-84-3

>  <URL> (663)
http://www.selleckchem.com/products/benzbromarone.html

$$$$
Bezafibrate .cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (664)
1424

>  <Formula> (664)
C19H20ClNO4

>  <MolWeight> (664)
361.8194

>  <Cat> (664)
S4159

>  <Name> (664)
Bezafibrate

>  <Synonyms> (664)
N/A

>  <Target> (664)
PPAR

>  <Form> (664)
Free Base

>  <CAS> (664)
41859-67-0

>  <URL> (664)
http://www.selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1428

>  <Formula> (665)
C10H11ClO3

>  <MolWeight> (665)
214.64554

>  <Cat> (665)
S4207

>  <Name> (665)
Clofibric acid

>  <Synonyms> (665)
N/A

>  <Target> (665)
PPAR

>  <Form> (665)
Free Base

>  <CAS> (665)
882-09-7

>  <URL> (665)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/10282011172D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (666)
1429

>  <Formula> (666)
C2H8ClNS

>  <MolWeight> (666)
113.60962

>  <Cat> (666)
S4206

>  <Name> (666)
Cysteamine HCl

>  <Synonyms> (666)
N/A

>  <Target> (666)
Others

>  <Form> (666)
Hydrochloride

>  <CAS> (666)
156-57-0

>  <URL> (666)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
fidaxomicin.cdx
csChFnd80/10282011172D

 74 77  0  0  0  0  0  0  0  0999 V2000
    7.2536   16.0806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   14.6806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282   16.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   16.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   13.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   16.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   16.7806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613   13.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406   18.1757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324   18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   18.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   17.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   17.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   18.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   18.8733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   20.2733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   20.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   20.2733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329   18.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453   18.1733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   21.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   20.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   17.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   16.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (667)
1432

>  <Formula> (667)
C52H74Cl2O18

>  <MolWeight> (667)
1058.03916

>  <Cat> (667)
S4227

>  <Name> (667)
Fidaxomicin

>  <Synonyms> (667)
N/A

>  <Target> (667)
DNA/RNA Synthes

>  <Form> (667)
Free Base

>  <CAS> (667)
873857-62-6

>  <URL> (667)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
mevastatin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (668)
1436

>  <Formula> (668)
C23H34O5

>  <MolWeight> (668)
390.51306

>  <Cat> (668)
S4223

>  <Name> (668)
Mevastatin

>  <Synonyms> (668)
N/A

>  <Target> (668)
HMG-CoA Reductase

>  <Form> (668)
Free Base

>  <CAS> (668)
73573-88-3

>  <URL> (668)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Oxaprozin.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (669)
1440

>  <Formula> (669)
C18H15NO3

>  <MolWeight> (669)
293.3166

>  <Cat> (669)
S4230

>  <Name> (669)
Oxaprozin

>  <Synonyms> (669)
N/A

>  <Target> (669)
COX

>  <Form> (669)
Free Base

>  <CAS> (669)
21256-18-8

>  <URL> (669)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Bromfenac sodium.cdx
csChFnd80/10282011172D

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  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (670)
1448

>  <Formula> (670)
C15H11BrNNaO3

>  <MolWeight> (670)
356.14651

>  <Cat> (670)
S4248

>  <Name> (670)
Bromfenac Sodium

>  <Synonyms> (670)
N/A

>  <Target> (670)
COX

>  <Form> (670)
Sodium Salt

>  <CAS> (670)
91714-93-1

>  <URL> (670)
http://www.selleckchem.com/products/bromfenac-sodium.html

$$$$
S4246.cdx
csChFnd80/10282011172D

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  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (671)
1450

>  <Formula> (671)
C9H12ClNR

>  <MolWeight> (671)
169.65128

>  <Cat> (671)
S4246

>  <Name> (671)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (671)
N/A

>  <Target> (671)
MAO

>  <Form> (671)
Hydrochloride

>  <CAS> (671)
4548-34-9

>  <URL> (671)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/10282011172D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (672)
1453

>  <Formula> (672)
C5H12Cl3N

>  <MolWeight> (672)
192.51448

>  <Cat> (672)
S4252

>  <Name> (672)
Mechlorethamine HCl

>  <Synonyms> (672)
N/A

>  <Target> (672)
DNA/RNA Synthesis

>  <Form> (672)
Hydrochloride

>  <CAS> (672)
55-86-7

>  <URL> (672)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Latrepirdine.cdx
csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1456

>  <Formula> (673)
C21H27Cl2N3

>  <MolWeight> (673)
392.36518

>  <Cat> (673)
S1245

>  <Name> (673)
Latrepirdine 2HCl

>  <Synonyms> (673)
Dimebolin

>  <Target> (673)
GluR

>  <Form> (673)
Dihydrochloride

>  <CAS> (673)
97657-92-6

>  <URL> (673)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Aloe-emodin.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    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
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    5.5903    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    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (674)
1458

>  <Formula> (674)
C15H10O5

>  <MolWeight> (674)
270.2369

>  <Cat> (674)
S2259

>  <Name> (674)
Aloe-emodin

>  <Synonyms> (674)
N/A

>  <Target> (674)
Antifection

>  <Form> (674)
Free Base

>  <CAS> (674)
481-72-1

>  <URL> (674)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  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  1  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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (675)
1459

>  <Formula> (675)
C21H20O9

>  <MolWeight> (675)
416.3781

>  <Cat> (675)
S2289

>  <Name> (675)
Daidzin

>  <Synonyms> (675)
N/A

>  <Target> (675)
Others

>  <Form> (675)
Free Base

>  <CAS> (675)
552-66-9

>  <URL> (675)
http://www.selleckchem.com/products/Daidzin.html

$$$$
Verapamil HCl.cdx
csChFnd80/10282011172D

 34 34  0  0  0  0  0  0  0  0999 V2000
   21.2469    3.4392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.3880    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.2034    5.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  8  1  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
 31 34  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (676)
1461

>  <Formula> (676)
C27H39ClN2O4

>  <MolWeight> (676)
491.06256

>  <Cat> (676)
S4202

>  <Name> (676)
Verapamil HCl

>  <Synonyms> (676)
N/A

>  <Target> (676)
Calcium Channel

>  <Form> (676)
Hydrochloride

>  <CAS> (676)
152-11-4

>  <URL> (676)
http://www.selleckchem.com/products/verapami-hcl.html

$$$$
VX-745.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (677)
1462

>  <Formula> (677)
C19H9Cl2F2N3OS

>  <MolWeight> (677)
436.2620664

>  <Cat> (677)
S1458

>  <Name> (677)
VX-745

>  <Synonyms> (677)
N/A

>  <Target> (677)
p38 MAPK 

>  <Form> (677)
Free Base

>  <CAS> (677)
209410-46-8

>  <URL> (677)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/10282011172D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (678)
1463

>  <Formula> (678)
C13H16N6O4

>  <MolWeight> (678)
320.30394

>  <Cat> (678)
S1117

>  <Name> (678)
Triciribine

>  <Synonyms> (678)
N/A

>  <Target> (678)
Akt

>  <Form> (678)
Free Base

>  <CAS> (678)
35943-35-2

>  <URL> (678)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/10282011172D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (679)
1464

>  <Formula> (679)
C23H32Cl3N3O

>  <MolWeight> (679)
472.87868

>  <Cat> (679)
S4255

>  <Name> (679)
Quinacrine 2HCl

>  <Synonyms> (679)
N/A

>  <Target> (679)
Phospholipase (e.g. PLA)

>  <Form> (679)
Dihydrochloride

>  <CAS> (679)
25329

>  <URL> (679)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (680)
1465

>  <Formula> (680)
C8H7NO2S

>  <MolWeight> (680)
181.21168

>  <Cat> (680)
S2930

>  <Name> (680)
Pifithrin-¦Ì

>  <Synonyms> (680)
NSC 303580, PFT¦Ì

>  <Target> (680)
p53

>  <Form> (680)
Free Base

>  <CAS> (680)
64984-31-2

>  <URL> (680)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (681)
1467

>  <Formula> (681)
C15H13FO2

>  <MolWeight> (681)
244.2609232

>  <Cat> (681)
S1679

>  <Name> (681)
Flurbiprofen

>  <Synonyms> (681)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (681)
COX

>  <Form> (681)
Free Base

>  <CAS> (681)
51543-39-6

>  <URL> (681)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Nisoldipine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (682)
1473

>  <Formula> (682)
C20H24N2O6

>  <MolWeight> (682)
388.41436

>  <Cat> (682)
S1748

>  <Name> (682)
Nisoldipine

>  <Synonyms> (682)
Zadipina

>  <Target> (682)
Calcium Channel

>  <Form> (682)
Free Base

>  <CAS> (682)
63675-72-9

>  <URL> (682)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

$$$$
Rifampin.cdx
csChFnd80/10282011172D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (683)
1476

>  <Formula> (683)
C43H58N4O12

>  <MolWeight> (683)
822.94022

>  <Cat> (683)
S1764

>  <Name> (683)
Rifampin

>  <Synonyms> (683)
Rifampicin

>  <Target> (683)
DNA/RNA Synthesis

>  <Form> (683)
Free Base

>  <CAS> (683)
13292-46-1

>  <URL> (683)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/10282011172D

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 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 27 50  1  1  0  0  0
 21 51  1  1  0  0  0
 20 52  1  6  0  0  0
 22 53  1  6  0  0  0
 25 54  1  6  0  0  0
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 28 59  1  6  0  0  0
 59 60  1  0  0  0  0
 16 61  1  0  0  0  0
 15 62  2  0  0  0  0
  8 63  1  0  0  0  0
 55 57  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (684)
1477

>  <Formula> (684)
C47H64N4O12

>  <MolWeight> (684)
877.03066

>  <Cat> (684)
S1760

>  <Name> (684)
Rifapentine

>  <Synonyms> (684)
Cyclopentylrifampicin

>  <Target> (684)
DNA/RNA Synthesis

>  <Form> (684)
Free Base

>  <CAS> (684)
61379-65-5

>  <URL> (684)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/10282011172D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    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
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9334    7.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    8.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4976    0.0000 H   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
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (685)
1478

>  <Formula> (685)
C24H32O4S

>  <MolWeight> (685)
416.57348

>  <Cat> (685)
S4054

>  <Name> (685)
spironolactone

>  <Synonyms> (685)
N/A

>  <Target> (685)
Androgen Receptor

>  <Form> (685)
Free Base

>  <CAS> (685)
19000

>  <URL> (685)
http://www.selleckchem.com/products/spironolactone.html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/10282011172D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    2.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1648    5.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  6  0  0  0
  4 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (686)
1486

>  <Formula> (686)
C22H29FN3O9P

>  <MolWeight> (686)
529.4525242

>  <Cat> (686)
S2794

>  <Name> (686)
Sofosbuvir(PSI-7977)

>  <Synonyms> (686)
N/A

>  <Target> (686)
DNA/RNA Synthesis

>  <Form> (686)
Free Base

>  <CAS> (686)
1190307-88-0

>  <URL> (686)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/10282011172D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (687)
1487

>  <Formula> (687)
C20H22NNaO4

>  <MolWeight> (687)
363.38275

>  <Cat> (687)
S4263

>  <Name> (687)
Efaproxiral sodium

>  <Synonyms> (687)
N/A

>  <Target> (687)
Others

>  <Form> (687)
Sodium salt

>  <CAS> (687)
170787-99-2

>  <URL> (687)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (688)
1489

>  <Formula> (688)
C14H10F3NO2

>  <MolWeight> (688)
281.2299096

>  <Cat> (688)
S4268

>  <Name> (688)
Flufenamic acid

>  <Synonyms> (688)
N/A

>  <Target> (688)
COX

>  <Form> (688)
Free Base

>  <CAS> (688)
530-78-9

>  <URL> (688)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/10282011172D

 51 55  0  0  0  0  0  0  0  0999 V2000
    6.1097    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1097    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4411    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4411    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (689)
1494

>  <Formula> (689)
C36H53N7O6

>  <MolWeight> (689)
679.84932

>  <Cat> (689)
S1538

>  <Name> (689)
Telaprevir (VX-950)

>  <Synonyms> (689)
LY-570310, MP-424

>  <Target> (689)
HCV Protease

>  <Form> (689)
Free Base

>  <CAS> (689)
402957-28-2

>  <URL> (689)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/10282011172D

 74 76  0  0  0  0  0  0  0  0999 V2000
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 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
>  <Mol_ID> (690)
1496

>  <Formula> (690)
C46H58Cl2N4O18

>  <MolWeight> (690)
1025.87472

>  <Cat> (690)
S4163

>  <Name> (690)
Doxycycline hyclate

>  <Synonyms> (690)
N/A

>  <Target> (690)
MMP

>  <Form> (690)
hyclate

>  <CAS> (690)
24390-14-5

>  <URL> (690)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/10282011172D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (691)
1498

>  <Formula> (691)
C53H66N4O20

>  <MolWeight> (691)
1079.10594

>  <Cat> (691)
S4269

>  <Name> (691)
Vinorelbine Tartrate

>  <Synonyms> (691)
N/A

>  <Target> (691)
Microtubule Associated

>  <Form> (691)
Tartrate

>  <CAS> (691)
125317-39-7

>  <URL> (691)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (692)
1499

>  <Formula> (692)
C25H35ClN4O2S

>  <MolWeight> (692)
491.089

>  <Cat> (692)
S4900

>  <Name> (692)
Tenovin-6

>  <Synonyms> (692)
N/A

>  <Target> (692)
p53,Sirtuin

>  <Form> (692)
Free Base

>  <CAS> (692)
1011557-82-6

>  <URL> (692)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (693)
1502

>  <Formula> (693)
C46H58N4O14S

>  <MolWeight> (693)
923.03612

>  <Cat> (693)
S1241

>  <Name> (693)
Vincristine Sulfate

>  <Synonyms> (693)
Leurocristine

>  <Target> (693)
Microtubule Associ

>  <Form> (693)
Free Base

>  <CAS> (693)
2068-78-2

>  <URL> (693)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Meclofenoxate HCl.cdx
csChFnd80/10282011172D

 18 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (694)
1505

>  <Formula> (694)
C12H17Cl2NO3

>  <MolWeight> (694)
294.17428

>  <Cat> (694)
S4280

>  <Name> (694)
Meclofenoxate (Centrophenoxine) HCl

>  <Synonyms> (694)
N/A

>  <Target> (694)
Transferase

>  <Form> (694)
Hydrochloride

>  <CAS> (694)
3685-84-5

>  <URL> (694)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/10282011172D

 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (695)
1507

>  <Formula> (695)
C33H49N3O7S2

>  <MolWeight> (695)
663.88806

>  <Cat> (695)
S4282

>  <Name> (695)
Nelfinavir Mesylate

>  <Synonyms> (695)
N/A

>  <Target> (695)
HIV Protease

>  <Form> (695)
Mesylate

>  <CAS> (695)
159989-65-8

>  <URL> (695)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Chloroambucil.cdx
csChFnd80/10282011172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (696)
1513

>  <Formula> (696)
C14H19Cl2NO2

>  <MolWeight> (696)
304.21216

>  <Cat> (696)
S4288

>  <Name> (696)
Chloroambucil

>  <Synonyms> (696)
Chlorambucil

>  <Target> (696)
DNA/RNA Synthesis

>  <Form> (696)
Free Base

>  <CAS> (696)
305-03-3

>  <URL> (696)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Procainamide hydrochloride.cdx
csChFnd80/10282011172D

 18 17  0  0  0  0  0  0  0  0999 V2000
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (697)
1521

>  <Formula> (697)
C13H22ClN3O

>  <MolWeight> (697)
271.78628

>  <Cat> (697)
S4294

>  <Name> (697)
Procainamide HCl

>  <Synonyms> (697)
N/A

>  <Target> (697)
Sodium Channel

>  <Form> (697)
Hydrochloride

>  <CAS> (697)
614-39-1

>  <URL> (697)
http://www.selleckchem.com/products/procainamide-hcl.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  8  9  2  0  0  0  0
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 14 15  2  0  0  0  0
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  4 17  1  0  0  0  0
  3 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1523

>  <Formula> (698)
C14H10Cl2NNaO2

>  <MolWeight> (698)
318.13047

>  <Cat> (698)
S4295

>  <Name> (698)
Meclofenamate sodium

>  <Synonyms> (698)
N/A

>  <Target> (698)
COX

>  <Form> (698)
Sodium Salt

>  <CAS> (698)
6385-02-0

>  <URL> (698)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/10282011172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    6.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2349    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    6.3798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9635    2.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5092    3.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (699)
1524

>  <Formula> (699)
C17H17ClF6N2O

>  <MolWeight> (699)
414.7730992

>  <Cat> (699)
S4420

>  <Name> (699)
Mefloquine HCl

>  <Synonyms> (699)
N/A

>  <Target> (699)
Antifection

>  <Form> (699)
Hydrochloride

>  <CAS> (699)
51773-92-3

>  <URL> (699)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (700)
1525

>  <Formula> (700)
C64H110N6O16

>  <MolWeight> (700)
1219.5888

>  <Cat> (700)
S2199

>  <Name> (700)
Aliskiren Hemifumarate

>  <Synonyms> (700)
N/A

>  <Target> (700)
RAAS

>  <Form> (700)
fumarate salt

>  <CAS> (700)
173334-58-2

>  <URL> (700)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

$$$$
Daptomycin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (701)
1528

>  <Formula> (701)
C72H101N17O26

>  <MolWeight> (701)
1620.67064

>  <Cat> (701)
S1373

>  <Name> (701)
Daptomycin

>  <Synonyms> (701)
LY146032

>  <Target> (701)
Others

>  <Form> (701)
Free Base

>  <CAS> (701)
103060-53-3

>  <URL> (701)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (702)
1534

>  <Formula> (702)
C44H69NO12

>  <MolWeight> (702)
804.01816

>  <Cat> (702)
S5003

>  <Name> (702)
Tacrolimus (FK506)

>  <Synonyms> (702)
FR900506

>  <Target> (702)
mTOR

>  <Form> (702)
Free Base

>  <CAS> (702)
104987-11-3

>  <URL> (702)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (703)
1535

>  <Formula> (703)
C44H54CaF2N6O12S2

>  <MolWeight> (703)
1001.1373664

>  <Cat> (703)
S2169

>  <Name> (703)
Rosuvastatin Calcium

>  <Synonyms> (703)
ZD4522

>  <Target> (703)
HMG-CoA Reductase

>  <Form> (703)
Calcium salt

>  <CAS> (703)
147098-20-2

>  <URL> (703)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (704)
1536

>  <Formula> (704)
C17H18N6

>  <MolWeight> (704)
306.36502

>  <Cat> (704)
S1378

>  <Name> (704)
Ruxolitinib (INCB018424)

>  <Synonyms> (704)
N/A

>  <Target> (704)
JAK

>  <Form> (704)
Free Base

>  <CAS> (704)
941678-49-5

>  <URL> (704)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/10282011172D

 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (705)
1537

>  <Formula> (705)
C56H87NO16

>  <MolWeight> (705)
1030.28708

>  <Cat> (705)
S1044

>  <Name> (705)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (705)
N/A

>  <Target> (705)
mTOR

>  <Form> (705)
Free Base

>  <CAS> (705)
162635-04-3

>  <URL> (705)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/10282011172D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (706)
1538

>  <Formula> (706)
C26H44O9

>  <MolWeight> (706)
500.62216

>  <Cat> (706)
S4297

>  <Name> (706)
Mupirocin

>  <Synonyms> (706)
N/A

>  <Target> (706)
DNA/RNA Synthesis

>  <Form> (706)
Free Base

>  <CAS> (706)
12650-69-0

>  <URL> (706)
http://www.selleckchem.com/products/mupirocin.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/10282011172D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (707)
1542

>  <Formula> (707)
C25H31N7O6

>  <MolWeight> (707)
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>  <Cat> (707)
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>  <Name> (707)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (707)
N/A

>  <Target> (707)
FLT3

>  <Form> (707)
Free Base

>  <CAS> (707)
1291074-87-7

>  <URL> (707)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
Ketorolac.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (708)
1546

>  <Formula> (708)
C15H13NO3

>  <MolWeight> (708)
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>  <Cat> (708)
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>  <Name> (708)
Ketorolac

>  <Synonyms> (708)
N/A

>  <Target> (708)
COX

>  <Form> (708)
Free Base

>  <CAS> (708)
74103-07-4

>  <URL> (708)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

$$$$
PF-2341066.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (709)
1549

>  <Formula> (709)
C21H22Cl2FN5O

>  <MolWeight> (709)
450.3366832

>  <Cat> (709)
S1068

>  <Name> (709)
Crizotinib (PF-02341066)

>  <Synonyms> (709)
N/A 

>  <Target> (709)
c-Met, ALK

>  <Form> (709)
Free Base

>  <CAS> (709)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (709)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
S4002.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (710)
1552

>  <Formula> (710)
C16H20F6N5O6P

>  <MolWeight> (710)
523.3240802

>  <Cat> (710)
S4002

>  <Name> (710)
Sitagliptin phosphate monohydrate

>  <Synonyms> (710)
MK-0431

>  <Target> (710)
DPP-4

>  <Form> (710)
phosphate &monohydrate

>  <CAS> (710)
654671-77-9

>  <URL> (710)
http://www.selleckchem.com/products/Sitagliptin.html

$$$$
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csChFnd80/10282011172D

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 13  8  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1553

>  <Formula> (711)
C30H30CaO8

>  <MolWeight> (711)
558.6324

>  <Cat> (711)
S3027

>  <Name> (711)
Fenoprofen calcium hydrate

>  <Synonyms> (711)
N/A

>  <Target> (711)
Immunology & Inflammation related

>  <Form> (711)
Calcium dihydrate salt

>  <CAS> (711)
71720-56-4

>  <URL> (711)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4059.cdx
csChFnd80/10282011172D

 15 12  0  0  0  0  0  0  0  0999 V2000
    1.9005    3.5843    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
    1.9005    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.1843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9170    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8186    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2734    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (712)
1554

>  <Formula> (712)
C5FeN6Na2O

>  <MolWeight> (712)
261.91764

>  <Cat> (712)
S4059

>  <Name> (712)
Sodium Nitroprusside

>  <Synonyms> (712)
N/A

>  <Target> (712)
Others

>  <Form> (712)
Fe complex

>  <CAS> (712)
14402-89-2

>  <URL> (712)
http://www.selleckchem.com/products/sodium-nitroprusside.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/10282011172D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (713)
1558

>  <Formula> (713)
C21H28Cl2N6O2

>  <MolWeight> (713)
467.39202

>  <Cat> (713)
S1096

>  <Name> (713)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (713)
N/A

>  <Target> (713)
HDAC

>  <Form> (713)
Dihydrochloride

>  <CAS> (713)
875320-31-3

>  <URL> (713)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  6  1  1  0  0  0  0
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  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> (714)
1560

>  <Formula> (714)
C5H6N4OS

>  <MolWeight> (714)
170.19234

>  <Cat> (714)
S4504

>  <Name> (714)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (714)
N/A

>  <Target> (714)
DNA/RNA Synthesis

>  <Form> (714)
Monohydrate

>  <CAS> (714)
6112-76-1

>  <URL> (714)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
S1263.cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4234    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6359    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (715)
1561

>  <Formula> (715)
C22H18Cl2N8

>  <MolWeight> (715)
465.33792

>  <Cat> (715)
S1263

>  <Name> (715)
CHIR-99021 (CT99021)

>  <Synonyms> (715)
N/A

>  <Target> (715)
GSK-3

>  <Form> (715)
Free Base

>  <CAS> (715)
252917-06-9

>  <URL> (715)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/10282011172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 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
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1562

>  <Formula> (716)
C21H20ClNO5

>  <MolWeight> (716)
401.8402

>  <Cat> (716)
S1230

>  <Name> (716)
Flavopiridol (Alvocidib)

>  <Synonyms> (716)
NSC 649890 HCl,HMR-1275

>  <Target> (716)
CDK

>  <Form> (716)
Free Base

>  <CAS> (716)
146426-40-6

>  <URL> (716)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10282011172D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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> (717)
1563

>  <Formula> (717)
C32H37NO8

>  <MolWeight> (717)
563.63808

>  <Cat> (717)
S1238

>  <Name> (717)
Tamoxifen

>  <Synonyms> (717)
10540-29-1

>  <Target> (717)
Estrogen/progestogen Receptor

>  <Form> (717)
Free Base

>  <CAS> (717)
ICI 46474

>  <URL> (717)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/10282011172D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    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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  7  8  2  0  0  0  0
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  2 10  1  6  0  0  0
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 15 16  1  1  0  0  0
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 44 40  1  0  0  0  0
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 49 31  1  6  0  0  0
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 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1564

>  <Formula> (718)
C46H60N4O13S

>  <MolWeight> (718)
909.0526

>  <Cat> (718)
S4505

>  <Name> (718)
Vinblastine sulfate

>  <Synonyms> (718)
NSC49842

>  <Target> (718)
Microtubule Associated

>  <Form> (718)
Free Base

>  <CAS> (718)
143-67-9

>  <URL> (718)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/10282011172D

 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
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    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
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  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
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  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> (719)
1565

>  <Formula> (719)
C4H6N4O3S2

>  <MolWeight> (719)
222.24544

>  <Cat> (719)
S4506

>  <Name> (719)
Acetazolamide

>  <Synonyms> (719)
Diamox

>  <Target> (719)
Carbonic Anhydrase

>  <Form> (719)
Free Base

>  <CAS> (719)
59-66-5

>  <URL> (719)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/10282011172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1570

>  <Formula> (720)
C12H11N5

>  <MolWeight> (720)
225.24924

>  <Cat> (720)
S4511

>  <Name> (720)
6-Benzylaminopurine

>  <Synonyms> (720)
N/A

>  <Target> (720)
Others

>  <Form> (720)
Free Base

>  <CAS> (720)
1214-39-7

>  <URL> (720)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/10282011172D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1572

>  <Formula> (721)
C17H15ClO4

>  <MolWeight> (721)
318.7516

>  <Cat> (721)
S4527

>  <Name> (721)
Fenofibric acid

>  <Synonyms> (721)
NSC 281318, Trilipix, FNF acid

>  <Form> (721)
Free Base

>  <CAS> (721)
42017-89-0

>  <URL> (721)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Fenbufen.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (722)
1573

>  <Formula> (722)
C16H14O3

>  <MolWeight> (722)
254.28056

>  <Cat> (722)
S4526

>  <Name> (722)
Fenbufen

>  <Synonyms> (722)
Lederfen, CL-82204

>  <Target> (722)
COX

>  <Form> (722)
Free Base

>  <CAS> (722)
36330-85-5

>  <URL> (722)
http://www.selleckchem.com/products/fenbufen.html

$$$$
4-Aminoantipyrine.cdx
csChFnd80/10282011172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (723)
1582

>  <Formula> (723)
C11H13N3O

>  <MolWeight> (723)
203.24042

>  <Cat> (723)
S4509

>  <Name> (723)
4-Aminoantipyrine

>  <Synonyms> (723)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoanti

>  <Target> (723)
Orhers

>  <Form> (723)
Free Base

>  <CAS> (723)
30505

>  <URL> (723)
http://www.selleckchem.com/products/4-aminoantipyrine.html

$$$$
Aceglutamide.cdx
csChFnd80/10282011172D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6296    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    2.1110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (724)
1588

>  <Formula> (724)
C7H12N2O4

>  <MolWeight> (724)
188.18118

>  <Cat> (724)
S4512

>  <Name> (724)
Aceglutamide

>  <Synonyms> (724)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (724)
Others

>  <Form> (724)
Free Base

>  <CAS> (724)
2490-97-3

>  <URL> (724)
http://www.selleckchem.com/products/aceglutamide.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10282011172D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1592

>  <Formula> (725)
CH7ClN4

>  <MolWeight> (725)
110.54608

>  <Cat> (725)
S4548

>  <Name> (725)
Aminoguanidine (hydrochloride)

>  <Synonyms> (725)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (725)
Others

>  <Form> (725)
hydrochloride

>  <CAS> (725)
1937-19-5

>  <URL> (725)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/10282011172D

 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> (726)
1594

>  <Formula> (726)
C14H8O4

>  <MolWeight> (726)
240.21092

>  <Cat> (726)
S4561

>  <Name> (726)
Danthron

>  <Synonyms> (726)
chrysazin, Antrapurol

>  <Target> (726)
Others

>  <Form> (726)
Free Base

>  <CAS> (726)
117-10-2

>  <URL> (726)
http://www.selleckchem.com/products/danthron.html

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/10282011172D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    4.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4773    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750    0.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    7.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9022    2.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    8.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504    8.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1158    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    9.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (727)
1596

>  <Formula> (727)
C14H24Cl2N2O3

>  <MolWeight> (727)
339.25796

>  <Cat> (727)
S4543

>  <Name> (727)
Trimetazidine dihydrochloride

>  <Synonyms> (727)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (727)
Others

>  <Form> (727)
Dihydrochloride

>  <CAS> (727)
13171-25-0

>  <URL> (727)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

$$$$
Salicylic acid.cdx
csChFnd80/10282011172D

 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> (728)
1598

>  <Formula> (728)
C7H6O3

>  <MolWeight> (728)
138.12074

>  <Cat> (728)
S4539

>  <Name> (728)
Salicylic acid

>  <Synonyms> (728)
2-Hydroxybenzoic acid

>  <Target> (728)
COX

>  <Form> (728)
Free Base

>  <CAS> (728)
69-72-7

>  <URL> (728)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10282011172D

 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> (729)
1602

>  <Formula> (729)
C12H18O2

>  <MolWeight> (729)
194.27012

>  <Cat> (729)
S4571

>  <Name> (729)
Hexylresorcinol

>  <Synonyms> (729)
4-Hexylresorcinol

>  <Target> (729)
Tyrosinase

>  <Form> (729)
Free Base

>  <CAS> (729)
136-77-6

>  <URL> (729)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/10282011172D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (730)
1606

>  <Formula> (730)
C9H6ClNO

>  <MolWeight> (730)
179.60304

>  <Cat> (730)
S4559

>  <Name> (730)
Cloxiquine

>  <Synonyms> (730)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (730)
Antifection

>  <Form> (730)
Free Base

>  <CAS> (730)
130-16-5

>  <URL> (730)
http://www.selleckchem.com/products/cloxiquine.html

$$$$
Xylitol.cdx
csChFnd80/10282011172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (731)
1614

>  <Formula> (731)
C5H12O5

>  <MolWeight> (731)
152.14578

>  <Cat> (731)
S4546

>  <Name> (731)
Xylitol

>  <Synonyms> (731)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (731)
Others

>  <Form> (731)
Free Base

>  <CAS> (731)
87-99-0

>  <URL> (731)
http://www.selleckchem.com/products/xylitol.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/10282011172D

 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> (732)
1619

>  <Formula> (732)
C9H6N2O3

>  <MolWeight> (732)
190.15554

>  <Cat> (732)
S4591

>  <Name> (732)
Nitroxoline

>  <Synonyms> (732)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (732)
Topoisomerase

>  <Form> (732)
Free Base

>  <CAS> (732)
4008-48-4

>  <URL> (732)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4580 Hydroquinone.cdx
csChFnd80/10282011172D

  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> (733)
1625

>  <Formula> (733)
C6H6O2

>  <MolWeight> (733)
110.11064

>  <Cat> (733)
S4580

>  <Name> (733)
Hydroquinone

>  <Synonyms> (733)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (733)
ROS

>  <Form> (733)
Free Base

>  <CAS> (733)
123-31-9

>  <URL> (733)
http://www.selleckchem.com/products/hydroquinone.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (734)
1626

>  <Formula> (734)
C13H12N2O3S

>  <MolWeight> (734)
276.31098

>  <Cat> (734)
S4576

>  <Name> (734)
Sulfabenzamide

>  <Synonyms> (734)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (734)
Antifection

>  <Form> (734)
Free Base

>  <CAS> (734)
127-71-9

>  <URL> (734)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$

csChFnd80/10282011172D

 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
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 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> (735)
1630

>  <Formula> (735)
C20H28Cl3N3O3

>  <MolWeight> (735)
464.81362

>  <Cat> (735)
S4589

>  <Name> (735)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (735)
N/A

>  <Target> (735)
Transferase,Histone

>  <Form> (735)
dihydrochloride dihydrate

>  <CAS> (735)
6398-98-7

>  <URL> (735)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4630 Diazoxide.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6503    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    4.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4358    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4358    1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6436    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039    4.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (736)
1633

>  <Formula> (736)
C8H7ClN2O2S

>  <MolWeight> (736)
230.67138

>  <Cat> (736)
S4630

>  <Name> (736)
Diazoxide

>  <Synonyms> (736)
Sch-6783, SRG-95213, Proglycem

>  <Target> (736)
Potassium Channel

>  <Form> (736)
Free Base

>  <CAS> (736)
364-98-7

>  <URL> (736)
http://www.selleckchem.com/products/diazoxide.html

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/10282011172D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    8.8850    3.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4981    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    6.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7823    4.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    5.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    7.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201    1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5081    3.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1776    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5070    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    0.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7192    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (737)
1635

>  <Formula> (737)
C23H20N2O3S

>  <MolWeight> (737)
404.4815

>  <Cat> (737)
S4628

>  <Name> (737)
(+/-)-Sulfinpyrazone

>  <Synonyms> (737)
G-28315, NSC 75925

>  <Target> (737)
COX

>  <Form> (737)
Free Base

>  <CAS> (737)
57-96-5

>  <URL> (737)
http://www.selleckchem.com/products/sulfinpyrazone.html

$$$$
S4640 Lesinurad.cdx
csChFnd80/10282011172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.2704    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    8.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    7.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    8.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6765    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 11 20  2  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 14 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 24  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1640

>  <Formula> (738)
C17H14BrN3O2S

>  <MolWeight> (738)
404.28096

>  <Cat> (738)
S4640

>  <Name> (738)
Lesinurad

>  <Synonyms> (738)
RDEA 594, RDEA-594, RDEA594

>  <Target> (738)
Others

>  <Form> (738)
Free Base

>  <CAS> (738)
878672-00-5

>  <URL> (738)
http://www.selleckchem.com/products/lesinurad.html

$$$$
S4612 Dapson.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1642

>  <Formula> (739)
C12H12N2O2S

>  <MolWeight> (739)
248.30088

>  <Cat> (739)
S4612

>  <Name> (739)
Dapson

>  <Synonyms> (739)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (739)
Antifection

>  <Form> (739)
Free Base

>  <CAS> (739)
80-08-0

>  <URL> (739)
http://www.selleckchem.com/products/dapson.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/10282011172D

 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
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  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> (740)
1644

>  <Formula> (740)
C18H20FN3O4R

>  <MolWeight> (740)
361.3675032

>  <Cat> (740)
S4604

>  <Name> (740)
Levofloxacin hydrate

>  <Synonyms> (740)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (740)
Topoisomerase

>  <Form> (740)
hydrate

>  <CAS> (740)
138199-71-0

>  <URL> (740)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/10282011172D

 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> (741)
1645

>  <Formula> (741)
C7H6O5

>  <MolWeight> (741)
170.11954

>  <Cat> (741)
S4603

>  <Name> (741)
Gallic acid

>  <Synonyms> (741)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (741)
ROS

>  <Form> (741)
Free Base

>  <CAS> (741)
149-91-7

>  <URL> (741)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (742)
1646

>  <Formula> (742)
C13H8F2O3

>  <MolWeight> (742)
250.1976264

>  <Cat> (742)
S4609

>  <Name> (742)
Diflunisal

>  <Synonyms> (742)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (742)
COX

>  <Form> (742)
Free Base

>  <CAS> (742)
22494-42-4

>  <URL> (742)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4656 Parecoxib.cdx
csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.8131    6.6219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6269    7.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6628    0.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233    7.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9993    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    5.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307    3.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8328    8.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    5.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7908    4.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2905    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7864    4.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9899    6.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9464    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    5.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  2  0  0  0  0
  8  2  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  4  1  0  0  0  0
  7  4  2  0  0  0  0
 13  5  1  0  0  0  0
  6  7  1  0  0  0  0
 20  7  1  0  0  0  0
 14  8  2  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
 12 17  1  0  0  0  0
 18 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 24 26  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
>  <Mol_ID> (743)
1649

>  <Formula> (743)
C19H18N2O4S

>  <MolWeight> (743)
370.42222

>  <Cat> (743)
S4656

>  <Name> (743)
Parecoxib

>  <Synonyms> (743)
SC-69124, Valus-P, Vorth-P

>  <Target> (743)
COX

>  <Form> (743)
Free Base

>  <CAS> (743)
198470-84-7

>  <URL> (743)
http://www.selleckchem.com/products/parecoxib.html

$$$$
Triclosan.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (744)
1660

>  <Formula> (744)
C12H7Cl3O2

>  <MolWeight> (744)
289.54178

>  <Cat> (744)
S4541

>  <Name> (744)
Triclosan

>  <Synonyms> (744)
Irgasan, Cloxifenolum

>  <Target> (744)
Antifection

>  <Form> (744)
Free Base

>  <CAS> (744)
3380-34-5

>  <URL> (744)
http://www.selleckchem.com/products/triclosan.html

$$$$

csChFnd80/10282011172D

 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
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   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (745)
1669

>  <Formula> (745)
C20H29N2NaO11S

>  <MolWeight> (745)
528.50583

>  <Cat> (745)
S4666

>  <Name> (745)
Sivelestat sodium tetrahydrate

>  <Synonyms> (745)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (745)
Serine Protease

>  <Form> (745)
Sodium salt tetrahydrate

>  <CAS> (745)
201677-61-4

>  <URL> (745)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1675

>  <Formula> (746)
C18H15ClN2O2S

>  <MolWeight> (746)
358.8419

>  <Cat> (746)
S4651

>  <Name> (746)
Etoricoxib

>  <Synonyms> (746)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (746)
COX

>  <Form> (746)
Free  Base

>  <CAS> (746)
202409-33-4

>  <URL> (746)
http://www.selleckchem.com/products/etoricoxib.html

$$$$

csChFnd80/10282011172D

 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> (747)
1676

>  <Formula> (747)
C14H9N4NaO5R

>  <MolWeight> (747)
336.23483

>  <Cat> (747)
S4648

>  <Name> (747)
Dantrolene sodium hemiheptahydrate

>  <Synonyms> (747)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (747)
Calcium Channel

>  <Form> (747)
Sodium salt hemiheptahydrate

>  <CAS> (747)
24868-20-0

>  <URL> (747)
http://www.selleckchem.com/products/dantrolene-sodium.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (748)
1680

>  <Formula> (748)
C15H18O3

>  <MolWeight> (748)
246.30162

>  <Cat> (748)
S4682

>  <Name> (748)
Loxoprofen

>  <Synonyms> (748)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (748)
COX

>  <Form> (748)
Free Base

>  <CAS> (748)
68767-14-6

>  <URL> (748)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/10282011172D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (749)
1684

>  <Formula> (749)
C9H5ClINO

>  <MolWeight> (749)
305.49957

>  <Cat> (749)
S4601

>  <Name> (749)
Clioquinol

>  <Synonyms> (749)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (749)
Antifection

>  <Form> (749)
Free Base

>  <CAS> (749)
130-26-7

>  <URL> (749)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (750)
1685

>  <Formula> (750)
C14H9ClF3NO2

>  <MolWeight> (750)
315.6749696

>  <Cat> (750)
S4685

>  <Name> (750)
Efavirenz

>  <Synonyms> (750)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (750)
Reverse Transcriptase

>  <Form> (750)
Free Base

>  <CAS> (750)
154598-52-4

>  <URL> (750)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/10282011172D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1689

>  <Formula> (751)
C14H23ClN2O

>  <MolWeight> (751)
270.79822

>  <Cat> (751)
S4667

>  <Name> (751)
Lidocaine hydrochloride

>  <Synonyms> (751)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (751)
Others

>  <Form> (751)
hydrochloride

>  <CAS> (751)
73-78-9

>  <URL> (751)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (752)
1692

>  <Formula> (752)
C18H27N3O3

>  <MolWeight> (752)
333.42528

>  <Cat> (752)
S4697

>  <Name> (752)
Saxagliptin hydrate 

>  <Synonyms> (752)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (752)
DPP-4

>  <Form> (752)
hydrate

>  <CAS> (752)
945667-22-1

>  <URL> (752)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10282011172D

 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> (753)
1693

>  <Formula> (753)
C22H30N6ORS

>  <MolWeight> (753)
426.5782

>  <Cat> (753)
S4636

>  <Name> (753)
Teneligliptin hydrobromide

>  <Synonyms> (753)
Teneligliptin hydrobromide anhydrous

>  <Target> (753)
DPP-4

>  <Form> (753)
hydrobromide

>  <CAS> (753)
906093-29-6

>  <URL> (753)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

$$$$
Atazanavir.cdx
csChFnd80/10282011172D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (754)
1694

>  <Formula> (754)
C38H52N6O7

>  <MolWeight> (754)
704.85548

>  <Cat> (754)
S4662

>  <Name> (754)
Atazanavir

>  <Synonyms> (754)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (754)
HIV Protease

>  <Form> (754)
Free Base

>  <CAS> (754)
198904-31-3

>  <URL> (754)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/10282011172D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 17 15  1  1  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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 30 38  1  0  0  0  0
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 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (755)
1695

>  <Formula> (755)
C32H43N5O4

>  <MolWeight> (755)
561.71492

>  <Cat> (755)
S2754

>  <Name> (755)
AT-406

>  <Synonyms> (755)
N/A

>  <Target> (755)
IAP

>  <Form> (755)
Free Base

>  <CAS> (755)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (755)
http://www.selleckchem.com/products/at-406.html

$$$$
Tazobactam.cdx
csChFnd80/10282011172D

 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
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    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
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    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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  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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  1  7  1  0  0  0  0
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  2  8  1  1  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (756)
1696

>  <Formula> (756)
C10H12N4O5S

>  <MolWeight> (756)
300.29108

>  <Cat> (756)
S3077

>  <Name> (756)
Tazobactam

>  <Synonyms> (756)
N/A

>  <Target> (756)
Antifection

>  <Form> (756)
Free Base

>  <CAS> (756)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (756)
http://www.selleckchem.com/products/tazobactam.html

$$$$
TH-302.cdx
csChFnd80/10282011172D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (757)
1699

>  <Formula> (757)
C9H16Br2N5O4P

>  <MolWeight> (757)
449.036201

>  <Cat> (757)
S2757

>  <Name> (757)
TH-302

>  <Synonyms> (757)
N/A

>  <Target> (757)
P450

>  <Form> (757)
free base

>  <CAS> (757)
918633-87-1

>  <URL> (757)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/10282011172D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (758)
1702

>  <Formula> (758)
C9H6O4

>  <MolWeight> (758)
178.14154

>  <Cat> (758)
S4711

>  <Name> (758)
Esculetin

>  <Synonyms> (758)
Cichorigenin|Aesculetin

>  <Target> (758)
Others

>  <Form> (758)
Free Base

>  <CAS> (758)
305-01-1

>  <URL> (758)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/10282011172D

  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
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    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
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  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> (759)
1706

>  <Formula> (759)
C7H7NO

>  <MolWeight> (759)
121.13658

>  <Cat> (759)
S4715

>  <Name> (759)
Benzamide

>  <Synonyms> (759)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (759)
Others

>  <Form> (759)
Free Base

>  <CAS> (759)
55-21-0

>  <URL> (759)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/10282011172D

 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> (760)
1712

>  <Formula> (760)
C6H7NO2S

>  <MolWeight> (760)
157.19028

>  <Cat> (760)
S4725

>  <Name> (760)
Benzenesulfonamide

>  <Synonyms> (760)
N/A

>  <Target> (760)
Carbonic Anhydrase

>  <Form> (760)
Free Base

>  <CAS> (760)
36070

>  <URL> (760)
http://www.selleckchem.com/products/benzenesulfonamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/10282011172D

 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
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    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> (761)
1714

>  <Formula> (761)
C6H12O5

>  <MolWeight> (761)
164.15648

>  <Cat> (761)
S4701

>  <Name> (761)
2-Deoxy-D-glucose

>  <Synonyms> (761)
2-deoxyglucose, NSC 15193

>  <Target> (761)
Others

>  <Form> (761)
Free Base

>  <CAS> (761)
154-17-6

>  <URL> (761)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4710 Picolinamide.cdx
csChFnd80/10282011172D

  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> (762)
1715

>  <Formula> (762)
C6H6N2O

>  <MolWeight> (762)
122.12464

>  <Cat> (762)
S4710

>  <Name> (762)
Picolinamide

>  <Synonyms> (762)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (762)
PARP

>  <Form> (762)
Free Base

>  <CAS> (762)
1452-77-3

>  <URL> (762)
http://www.selleckchem.com/products/picolinamide.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/10282011172D

 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> (763)
1716

>  <Formula> (763)
C15H14O6

>  <MolWeight> (763)
290.26806

>  <Cat> (763)
S4723

>  <Name> (763)
(-)Epicatechin

>  <Synonyms> (763)
L-Epicatechin, (-)-Epicatechol

>  <Target> (763)
Others

>  <Form> (763)
Free Base

>  <CAS> (763)
490-46-0

>  <URL> (763)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/10282011172D

 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> (764)
1717

>  <Formula> (764)
C21H26ClN3OS

>  <MolWeight> (764)
403.96864

>  <Cat> (764)
S4731

>  <Name> (764)
Perphenazine

>  <Synonyms> (764)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (764)
Dopamine Receptor

>  <Form> (764)
Free Base

>  <CAS> (764)
58-39-9

>  <URL> (764)
http://www.selleckchem.com/products/perphenazine.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/10282011172D

 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> (765)
1719

>  <Formula> (765)
C12H16ClN

>  <MolWeight> (765)
209.71514

>  <Cat> (765)
S4732

>  <Name> (765)
MPTP hydrochloride

>  <Synonyms> (765)
N/A

>  <Target> (765)
Dopamine Receptor

>  <Form> (765)
hydrochloride

>  <CAS> (765)
23007-85-4

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

$$$$
MK4827.cdx
csChFnd80/10282011172D

 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> (766)
1720

>  <Formula> (766)
C19H20N4O

>  <MolWeight> (766)
320.3883

>  <Cat> (766)
S2741

>  <Name> (766)
MK-4827(Niraparib)

>  <Synonyms> (766)
N/A

>  <Target> (766)
PARP

>  <Form> (766)
Free Base

>  <CAS> (766)
1038915-60-4

>  <URL> (766)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (767)
1721

>  <Formula> (767)
C36H30O16

>  <MolWeight> (767)
718.6138

>  <Cat> (767)
S4735

>  <Name> (767)
Salvianolic acid B

>  <Synonyms> (767)
Lithospermate B

>  <Target> (767)
Others

>  <Form> (767)
Free Base

>  <CAS> (767)
121521-90-2

>  <URL> (767)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (768)
1726

>  <Formula> (768)
C27H39NO3

>  <MolWeight> (768)
425.60346

>  <Cat> (768)
S4747

>  <Name> (768)
Jervine

>  <Synonyms> (768)
11-Ketocyclopamine

>  <Target> (768)
Hedgehog/Smoothened

>  <Form> (768)
Free Base

>  <CAS> (768)
469-59-0

>  <URL> (768)
http://www.selleckchem.com/products/jervine.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/10282011172D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (769)
1727

>  <Formula> (769)
C30H52O3

>  <MolWeight> (769)
460.73208

>  <Cat> (769)
S4746

>  <Name> (769)
(20S)-Protopanaxadiol

>  <Synonyms> (769)
20-Epiprotopanaxadiol

>  <Target> (769)
Others

>  <Form> (769)
Free Base

>  <CAS> (769)
30636-90-9

>  <URL> (769)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (770)
1728

>  <Formula> (770)
C14H12O4

>  <MolWeight> (770)
244.24268

>  <Cat> (770)
S4739

>  <Name> (770)
Oxyresveratrol

>  <Synonyms> (770)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (770)
Others

>  <Form> (770)
Free Base

>  <CAS> (770)
29700-22-9

>  <URL> (770)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/10282011172D

 14 16  0  0  0  0  0  0  0  0999 V2000
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    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> (771)
1730

>  <Formula> (771)
C11H6O3

>  <MolWeight> (771)
186.16354

>  <Cat> (771)
S4737

>  <Name> (771)
Psoralen

>  <Synonyms> (771)
psoralene, Ficusin, Furocoumarin

>  <Target> (771)
DNA/RNA Synthesis

>  <Form> (771)
Free Base

>  <CAS> (771)
66-97-7

>  <URL> (771)
http://www.selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/10282011172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (772)
1731

>  <Formula> (772)
C21H20O10

>  <MolWeight> (772)
432.3775

>  <Cat> (772)
S2301

>  <Name> (772)
Genistin (Genistoside)

>  <Synonyms> (772)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (772)
Others

>  <Form> (772)
Free Base

>  <CAS> (772)
529-59-9

>  <URL> (772)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (773)
1733

>  <Formula> (773)
C16H12O5

>  <MolWeight> (773)
284.26348

>  <Cat> (773)
S4743

>  <Name> (773)
Wogonin

>  <Synonyms> (773)
Vogonin

>  <Target> (773)
CDK

>  <Form> (773)
Free Base

>  <CAS> (773)
632-85-9

>  <URL> (773)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/10282011172D

 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> (774)
1734

>  <Formula> (774)
C8H11N2NaO4S

>  <MolWeight> (774)
254.23871

>  <Cat> (774)
S4750

>  <Name> (774)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (774)
N/A

>  <Target> (774)
Autophagy

>  <Form> (774)
sodium salt hyd

>  <CAS> (774)
6209-17-2

>  <URL> (774)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  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  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (775)
1735

>  <Formula> (775)
C20H22BrFN2O

>  <MolWeight> (775)
405.3038832

>  <Cat> (775)
S4749

>  <Name> (775)
Citalopram HBr

>  <Synonyms> (775)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (775)
5-HT Receptor

>  <Form> (775)
hydrobromide

>  <CAS> (775)
59729-32-7

>  <URL> (775)
http://www.selleckchem.com/products/citalopram-hbr.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/10282011172D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (776)
1743

>  <Formula> (776)
C30H44O7

>  <MolWeight> (776)
516.66616

>  <Cat> (776)
S4753

>  <Name> (776)
Ganoderic acid A

>  <Synonyms> (776)
N/A

>  <Target> (776)
others

>  <Form> (776)
free base

>  <CAS> (776)
81907-62-2

>  <URL> (776)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/10282011172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (777)
1744

>  <Formula> (777)
C10H12N2O4

>  <MolWeight> (777)
224.21328

>  <Cat> (777)
S1398

>  <Name> (777)
Stavudine

>  <Synonyms> (777)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (777)
Reverse Transcriptase

>  <Form> (777)
free base

>  <CAS> (777)
3056-17-5

>  <URL> (777)
http://selleckchem.com/products/Stavudine.html

$$$$
NS-187.cdx
csChFnd80/10282011172D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (778)
1745

>  <Formula> (778)
C30H31F3N8O

>  <MolWeight> (778)
576.6153496

>  <Cat> (778)
S1369

>  <Name> (778)
Bafetinib (INNO-406)

>  <Synonyms> (778)
NS-187

>  <Target> (778)
Abl,Lyn

>  <Form> (778)
Free Base

>  <CAS> (778)
859212-16-1

>  <URL> (778)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/10282011172D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1748

>  <Formula> (779)
C37H42Cl2N2O6

>  <MolWeight> (779)
681.64518

>  <Cat> (779)
S3609

>  <Name> (779)
Berbamine (dihydrochloride)

>  <Synonyms> (779)
N/A

>  <Target> (779)
NF-¦ÊB,bcr/abl

>  <Form> (779)
dihydrochloride

>  <CAS> (779)
6078-17-7

>  <URL> (779)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (780)
1749

>  <Formula> (780)
C18H16O8

>  <MolWeight> (780)
360.31484

>  <Cat> (780)
S3612

>  <Name> (780)
Rosmarinic acid

>  <Synonyms> (780)
Rosemary acid

>  <Target> (780)
IKK ¦Â

>  <Form> (780)
free base

>  <CAS> (780)
20283-92-5

>  <URL> (780)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (781)
1754

>  <Formula> (781)
C6H7NO2

>  <MolWeight> (781)
125.12528

>  <Cat> (781)
S3692

>  <Name> (781)
N-Ethylmaleimide (NEM)

>  <Synonyms> (781)
N/A

>  <Target> (781)
cysteine peptidases

>  <Form> (781)
free base

>  <CAS> (781)
128-53-0

>  <URL> (781)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/10282011172D

 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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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (782)
1756

>  <Formula> (782)
C7H11ClN2O2S

>  <MolWeight> (782)
222.69244

>  <Cat> (782)
S3697

>  <Name> (782)
Mafenide hydrochloride

>  <Synonyms> (782)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (782)
carbonic anhydrase

>  <Form> (782)
hydrochloride

>  <CAS> (782)
138-37-4

>  <URL> (782)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (783)
1757

>  <Formula> (783)
C19H22ClN

>  <MolWeight> (783)
299.83768

>  <Cat> (783)
S3698

>  <Name> (783)
Nortriptyline hydrochloride

>  <Synonyms> (783)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (783)
Kv channels

>  <Form> (783)
hydrochloride

>  <CAS> (783)
894-71-3

>  <URL> (783)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/10282011172D

 70 77  0  0  0  0  0  0  0  0999 V2000
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   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 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> (784)
1763

>  <Formula> (784)
C48H78O19

>  <MolWeight> (784)
959.12152

>  <Cat> (784)
S3616

>  <Name> (784)
Asiaticoside

>  <Synonyms> (784)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (784)
Others

>  <Form> (784)
free base

>  <CAS> (784)
16830-15-2

>  <URL> (784)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/10282011172D

 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> (785)
1764

>  <Formula> (785)
C30H52O4

>  <MolWeight> (785)
476.73148

>  <Cat> (785)
S3617

>  <Name> (785)
(20S)-Protopanaxatriol

>  <Synonyms> (785)
g-PPT, 20(S)-APPT

>  <Target> (785)
GR,ER

>  <Form> (785)
free base

>  <CAS> (785)
34080-08-5

>  <URL> (785)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/10282011172D

 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> (786)
1765

>  <Formula> (786)
C3Cl3N3O3

>  <MolWeight> (786)
232.4094

>  <Cat> (786)
S3632

>  <Name> (786)
Trichloroisocyanuric acid

>  <Synonyms> (786)
N/A

>  <Target> (786)
Others

>  <Form> (786)
free base

>  <CAS> (786)
87-90-1

>  <URL> (786)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/10282011172D

  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> (787)
1766

>  <Formula> (787)
C5H12N2S2

>  <MolWeight> (787)
164.29218

>  <Cat> (787)
S3633

>  <Name> (787)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (787)
APDC, PDTC

>  <Target> (787)
NF-¦ÊB

>  <Form> (787)
ammonium salt

>  <CAS> (787)
5108-96-3

>  <URL> (787)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/10282011172D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (788)
1768

>  <Formula> (788)
C37H40N2O6

>  <MolWeight> (788)
608.7233

>  <Cat> (788)
S3611

>  <Name> (788)
(+)-Fangchinoline

>  <Synonyms> (788)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (788)
Others

>  <Form> (788)
free base

>  <CAS> (788)
436-77-1

>  <URL> (788)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/10282011172D

 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> (789)
1769

>  <Formula> (789)
C11H10O4

>  <MolWeight> (789)
206.1947

>  <Cat> (789)
S3613

>  <Name> (789)
Scoparone

>  <Synonyms> (789)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (789)
Others

>  <Form> (789)
free base

>  <CAS> (789)
120-08-1

>  <URL> (789)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/10282011172D

 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> (790)
1770

>  <Formula> (790)
C15H18O2

>  <MolWeight> (790)
230.30222

>  <Cat> (790)
S3615

>  <Name> (790)
Dehydrocostus Lactone

>  <Synonyms> (790)
N/A

>  <Target> (790)
 IKK¦Â

>  <Form> (790)
free base

>  <CAS> (790)
477-43-0

>  <URL> (790)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/10282011172D

 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> (791)
1771

>  <Formula> (791)
C9H10O5

>  <MolWeight> (791)
198.1727

>  <Cat> (791)
S3629

>  <Name> (791)
Syringic acid

>  <Synonyms> (791)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (791)
Others

>  <Form> (791)
free base

>  <CAS> (791)
530-57-4

>  <URL> (791)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/10282011172D

 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> (792)
1772

>  <Formula> (792)
C9H10O4

>  <MolWeight> (792)
182.1733

>  <Cat> (792)
S3630

>  <Name> (792)
Methyl Vanillate

>  <Synonyms> (792)
N/A

>  <Target> (792)
Wnt/¦Â-Catenin

>  <Form> (792)
free base

>  <CAS> (792)
3943-74-6

>  <URL> (792)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (793)
1773

>  <Formula> (793)
C10H13N5O3

>  <MolWeight> (793)
251.24192

>  <Cat> (793)
S3610

>  <Name> (793)
Cordycepin

>  <Synonyms> (793)
N/A

>  <Target> (793)
Others

>  <Form> (793)
free base

>  <CAS> (793)
73-03-0

>  <URL> (793)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/10282011172D

 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> (794)
1775

>  <Formula> (794)
C7H5NO4

>  <MolWeight> (794)
167.1189

>  <Cat> (794)
S3624

>  <Name> (794)
Quinolinic acid

>  <Synonyms> (794)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (794)
NMDAR

>  <Form> (794)
free base

>  <CAS> (794)
89-00-9

>  <URL> (794)
http://www.selleckchem.com/products/quinolinic-acid.html

$$$$
S3626 Sesamol.cdx
csChFnd80/10282011172D

 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> (795)
1777

>  <Formula> (795)
C7H6O3

>  <MolWeight> (795)
138.12074

>  <Cat> (795)
S3626

>  <Name> (795)
Sesamol

>  <Synonyms> (795)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (795)
Others

>  <Form> (795)
free base

>  <CAS> (795)
533-31-3

>  <URL> (795)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/10282011172D

 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> (796)
1785

>  <Formula> (796)
C9H6O3

>  <MolWeight> (796)
162.14214

>  <Cat> (796)
S3675

>  <Name> (796)
Umbelliferone

>  <Synonyms> (796)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (796)
Others

>  <Form> (796)
free base

>  <CAS> (796)
93-35-6

>  <URL> (796)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/10282011172D

 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> (797)
1788

>  <Formula> (797)
C11H8O3

>  <MolWeight> (797)
188.17942

>  <Cat> (797)
S3661

>  <Name> (797)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (797)
N/A

>  <Target> (797)
PKC

>  <Form> (797)
free base

>  <CAS> (797)
2348-82-5

>  <URL> (797)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/10282011172D

  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> (798)
1789

>  <Formula> (798)
C3H5NO4

>  <MolWeight> (798)
119.0761

>  <Cat> (798)
S3652

>  <Name> (798)
3-Nitropropionic acid

>  <Synonyms> (798)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (798)
mitochondrial respiratory Complex II succin

>  <Form> (798)
free base

>  <CAS> (798)
504-88-1

>  <URL> (798)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/10282011172D

 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> (799)
1794

>  <Formula> (799)
C14H18O4

>  <MolWeight> (799)
250.29032

>  <Cat> (799)
S3665

>  <Name> (799)
Trolox

>  <Synonyms> (799)
N/A

>  <Target> (799)
Vitamin

>  <Form> (799)
free base

>  <CAS> (799)
53188-07-1

>  <URL> (799)
http://www.selleckchem.com/products/trolox.html

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/10282011172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    5.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (800)
1795

>  <Formula> (800)
C19H22ClNO

>  <MolWeight> (800)
315.83708

>  <Cat> (800)
S3120

>  <Name> (800)
Doxepin hydrochloride

>  <Synonyms> (800)
N/A

>  <Target> (800)
CYP2D6

>  <Form> (800)
hydrochloride

>  <CAS> (800)
1229-29-4

>  <URL> (800)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (801)
1796

>  <Formula> (801)
C15H18ClN3O

>  <MolWeight> (801)
291.77592

>  <Cat> (801)
S3660

>  <Name> (801)
Uniconazole

>  <Synonyms> (801)
S 3307D, XE 1019D

>  <Target> (801)
cytochrome P450 707As

>  <Form> (801)
free base

>  <CAS> (801)
83657-22-1

>  <URL> (801)
http://www.selleckchem.com/products/uniconazole.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/10282011172D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (802)
1797

>  <Formula> (802)
C11H14ClN

>  <MolWeight> (802)
195.68856

>  <Cat> (802)
S3690

>  <Name> (802)
Pargyline hydrochloride

>  <Synonyms> (802)
Pargylamine hydrochloride

>  <Target> (802)
monoamine oxidase (MAO)-B

>  <Form> (802)
hydrochloride 

>  <CAS> (802)
306-07-0

>  <URL> (802)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (803)
1799

>  <Formula> (803)
C4H6N4O

>  <MolWeight> (803)
126.11664

>  <Cat> (803)
S3688

>  <Name> (803)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (803)
DAHP

>  <Target> (803)
GTP cyclohydrolase I

>  <Form> (803)
free base

>  <CAS> (803)
20610

>  <URL> (803)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (804)
1801

>  <Formula> (804)
C25H32O2

>  <MolWeight> (804)
364.52038

>  <Cat> (804)
S3671

>  <Name> (804)
Quinestrol

>  <Synonyms> (804)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (804)
Estrogen/progestogen Receptor

>  <Form> (804)
free base

>  <CAS> (804)
152-43-2

>  <URL> (804)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (805)
1804

>  <Formula> (805)
C38H50N6O9S

>  <MolWeight> (805)
766.9034

>  <Cat> (805)
S3728

>  <Name> (805)
Grazoprevir

>  <Synonyms> (805)
MK5172

>  <Target> (805)
Hepatitis C Virus NS3/4A Protease

>  <Form> (805)
free base

>  <CAS> (805)
1350514-68-9

>  <URL> (805)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (806)
1805

>  <Formula> (806)
C19H16N2O2S2

>  <MolWeight> (806)
368.47254

>  <Cat> (806)
S3725

>  <Name> (806)
ELR-510444

>  <Synonyms> (806)
N/A

>  <Target> (806)
microtubule

>  <Form> (806)
free base

>  <CAS> (806)
1233948-35-0

>  <URL> (806)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (807)
1806

>  <Formula> (807)
C9H12Cl2N4O2

>  <MolWeight> (807)
279.12318

>  <Cat> (807)
S3731

>  <Name> (807)
Tipiracil hydrochloride

>  <Synonyms> (807)
MA-1 hydrochloride

>  <Target> (807)
thymidine phosphorylase

>  <Form> (807)
hydrochloride

>  <CAS> (807)
183204-72-0

>  <URL> (807)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/10282011172D

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    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (808)
1814

>  <Formula> (808)
C9H14N2O4S

>  <MolWeight> (808)
246.28346

>  <Cat> (808)
S3647

>  <Name> (808)
Mafenide Acetate

>  <Synonyms> (808)
N/A

>  <Target> (808)
carbonic anhydrase

>  <Form> (808)
acetate

>  <CAS> (808)
13009-99-9

>  <URL> (808)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1815

>  <Formula> (809)
C16H14N2O4

>  <MolWeight> (809)
298.29336

>  <Cat> (809)
S3648

>  <Name> (809)
Amlexanox

>  <Synonyms> (809)
AA-673, CHX-3673

>  <Target> (809)
TBK1,IKK-¦Å

>  <Form> (809)
free base

>  <CAS> (809)
68302-57-8

>  <URL> (809)
http://www.selleckchem.com/products/amlexanox.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (810)
1821

>  <Formula> (810)
C12H11N5O

>  <MolWeight> (810)
241.24864

>  <Cat> (810)
S3658

>  <Name> (810)
O6-Benzylguanine

>  <Synonyms> (810)
O6-BG

>  <Target> (810)
O6-alkylguanine DNA alkyltransferase

>  <Form> (810)
free base

>  <CAS> (810)
19916-73-5

>  <URL> (810)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    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
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (811)
1822

>  <Formula> (811)
C23H31FO6

>  <MolWeight> (811)
422.4870432

>  <Cat> (811)
S3659

>  <Name> (811)
Fludrocortisone acetate

>  <Synonyms> (811)
9¦Á-fluorocortisol acetate

>  <Target> (811)
others

>  <Form> (811)
free base

>  <CAS> (811)
514-36-3

>  <URL> (811)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1824

>  <Formula> (812)
C15H14N4O2S

>  <MolWeight> (812)
314.36226

>  <Cat> (812)
S3673

>  <Name> (812)
Sulfaphenazole

>  <Synonyms> (812)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (812)
CYP2C9

>  <Form> (812)
free base

>  <CAS> (812)
526-08-9

>  <URL> (812)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/10282011172D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1829

>  <Formula> (813)
C7H22Cl3N3

>  <MolWeight> (813)
254.62868

>  <Cat> (813)
S3653

>  <Name> (813)
Spermidine trihydrochloride

>  <Synonyms> (813)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (813)
NMDAR,Autophagy

>  <Form> (813)
trihydrochloride

>  <CAS> (813)
334-50-9

>  <URL> (813)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  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
  6 11  1  0  0  0  0
  3  8  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
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 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
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  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1834

>  <Formula> (814)
C13H8N6

>  <MolWeight> (814)
248.24282

>  <Cat> (814)
S3719

>  <Name> (814)
Topiroxostat

>  <Synonyms> (814)
N/A

>  <Target> (814)
XOR

>  <Form> (814)
free base

>  <CAS> (814)
577778-58-6

>  <URL> (814)
http://www.selleckchem.com/products/topiroxostat.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/10282011172D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (815)
1835

>  <Formula> (815)
C22H24O4S

>  <MolWeight> (815)
384.48856

>  <Cat> (815)
S3720

>  <Name> (815)
Elafibranor

>  <Synonyms> (815)
GFT505

>  <Target> (815)
PPAR¦Á,PPAR¦Ä

>  <Form> (815)
free base

>  <CAS> (815)
923978-27-2

>  <URL> (815)
http://www.selleckchem.com/products/elafibranor.html

$$$$
S3722 Isavuconazole.cdx
csChFnd80/10282011172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3894    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3003    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8120    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837    8.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    8.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  3  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 11  5  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 22 24  1  0  0  0  0
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 15 26  1  1  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 30  1  0  0  0  0
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 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (816)
1836

>  <Formula> (816)
C22H17F2N5OS

>  <MolWeight> (816)
437.4650864

>  <Cat> (816)
S3722

>  <Name> (816)
Isavuconazole

>  <Synonyms> (816)
BAL-4815, RO-0094815

>  <Target> (816)
Antifection

>  <Form> (816)
free base

>  <CAS> (816)
241479-67-4

>  <URL> (816)
http://www.selleckchem.com/products/isavuconazole.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/10282011172D

 65 73  0  0  0  0  0  0  0  0999 V2000
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    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622   10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   14.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 47  1  6  0  0  0
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 50 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 51 54  1  6  0  0  0
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 56 55  1  1  0  0  0
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 63 64  1  0  0  0  0
 62 65  2  0  0  0  0
M  END
>  <Mol_ID> (817)
1838

>  <Formula> (817)
C49H54N8O8

>  <MolWeight> (817)
883.00186

>  <Cat> (817)
S3724

>  <Name> (817)
Velpatasvir

>  <Synonyms> (817)
GS-5816

>  <Target> (817)
NS5A

>  <Form> (817)
free base

>  <CAS> (817)
1377049-84-7

>  <URL> (817)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/10282011172D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (818)
1852

>  <Formula> (818)
C6H14ClNO5

>  <MolWeight> (818)
215.63206

>  <Cat> (818)
S3694

>  <Name> (818)
Glucosamine hydrochloride

>  <Synonyms> (818)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (818)
Others

>  <Form> (818)
hydrochloride

>  <CAS> (818)
66-84-2

>  <URL> (818)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/10282011172D

 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
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   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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> (819)
1853

>  <Formula> (819)
C27H45N5O5

>  <MolWeight> (819)
519.6767

>  <Cat> (819)
S3733

>  <Name> (819)
Boceprevir

>  <Synonyms> (819)
N/A

>  <Target> (819)
hepatitis C virus (HCV) protease

>  <Form> (819)
free base

>  <CAS> (819)
394730-60-0

>  <URL> (819)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/10282011172D

 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> (820)
1854

>  <Formula> (820)
C15H12O2

>  <MolWeight> (820)
224.25458

>  <Cat> (820)
S3679

>  <Name> (820)
Flavanone

>  <Synonyms> (820)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (820)
Others

>  <Form> (820)
free base

>  <CAS> (820)
487-26-3

>  <URL> (820)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3628 BHQ.cdx
csChFnd80/10282011172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  7  9  1  0  0  0  0
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  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
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M  END
>  <Mol_ID> (821)
1857

>  <Formula> (821)
C14H22O2

>  <MolWeight> (821)
222.32328

>  <Cat> (821)
S3628

>  <Name> (821)
BHQ

>  <Synonyms> (821)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (821)
SERCA

>  <Form> (821)
free base

>  <CAS> (821)
88-58-4

>  <URL> (821)
http://www.selleckchem.com/products/bhq.html

$$$$
Rotenone.cdx
csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (822)
1861

>  <Formula> (822)
C23H22O6

>  <MolWeight> (822)
394.41718

>  <Cat> (822)
S2348

>  <Name> (822)
Rotenone (Barbasco)

>  <Synonyms> (822)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (822)
Antifection

>  <Form> (822)
free base

>  <CAS> (822)
83-79-4

>  <URL> (822)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/10282011172D

 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> (823)
1862

>  <Formula> (823)
C13H14N2R2

>  <MolWeight> (823)
198.26366

>  <Cat> (823)
S3639

>  <Name> (823)
Tacrine hydrochloride hydrate

>  <Synonyms> (823)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (823)
cholinesterase

>  <Form> (823)
hydrochloride hydrate

>  <CAS> (823)
206658-92-6

>  <URL> (823)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

$$$$
Colchicine.cdx
csChFnd80/10282011172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (824)
1866

>  <Formula> (824)
C22H25NO6

>  <MolWeight> (824)
399.437

>  <Cat> (824)
S2284

>  <Name> (824)
Colchicine

>  <Synonyms> (824)
Colchineos, Colchisol, Colcin

>  <Target> (824)
Microtubule Associated inhibitor 

>  <Form> (824)
free base

>  <CAS> (824)
64-86-8

>  <URL> (824)
http://www.selleckchem.com/products/colchicine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (825)
1869

>  <Formula> (825)
C19H18N4O2S

>  <MolWeight> (825)
366.43682

>  <Cat> (825)
S3666

>  <Name> (825)
Ilaprazole

>  <Synonyms> (825)
IY-81149

>  <Target> (825)
Proton pump,TOPK 

>  <Form> (825)
free base

>  <CAS> (825)
172152-36-2

>  <URL> (825)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/10282011172D

 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> (826)
1872

>  <Formula> (826)
C9H8O3

>  <MolWeight> (826)
164.15802

>  <Cat> (826)
S4759

>  <Name> (826)
p-Coumaric Acid

>  <Synonyms> (826)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (826)
Antifection

>  <Form> (826)
free base

>  <CAS> (826)
501-98-4

>  <URL> (826)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/10282011172D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
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 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 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> (827)
1875

>  <Formula> (827)
C26H45NO6S

>  <MolWeight> (827)
499.7036

>  <Cat> (827)
S3654

>  <Name> (827)
Tauroursodeoxycholic Acid

>  <Synonyms> (827)
N/A

>  <Target> (827)
Others

>  <Form> (827)
free base

>  <CAS> (827)
14605-22-2

>  <URL> (827)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (828)
1876

>  <Formula> (828)
C19H16O4

>  <MolWeight> (828)
308.32794

>  <Cat> (828)
S3938

>  <Name> (828)
Bisdemethoxycurcumin

>  <Synonyms> (828)
N/A

>  <Target> (828)
Others

>  <Form> (828)
free base

>  <CAS> (828)
33171-05-0

>  <URL> (828)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1878

>  <Formula> (829)
C16H16O4

>  <MolWeight> (829)
272.29584

>  <Cat> (829)
S3940

>  <Name> (829)
3'-Hydroxypterostilbene

>  <Synonyms> (829)
3'-HPT

>  <Target> (829)
Others

>  <Form> (829)
free base

>  <CAS> (829)
475231-21-1

>  <URL> (829)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (830)
1879

>  <Formula> (830)
C15H12O4

>  <MolWeight> (830)
256.25338

>  <Cat> (830)
S3941

>  <Name> (830)
Pinocembrin

>  <Synonyms> (830)
Pinocembrin

>  <Target> (830)
Antifection

>  <Form> (830)
free base

>  <CAS> (830)
480-39-7

>  <URL> (830)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (831)
1880

>  <Formula> (831)
C16H14O4

>  <MolWeight> (831)
270.27996

>  <Cat> (831)
S3867

>  <Name> (831)
Cardamoni

>  <Synonyms> (831)
Alpinetin chalcone, cardamomin

>  <Target> (831)
NF-¦ÊB,Calcium Channel

>  <Form> (831)
free base

>  <CAS> (831)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/10282011172D

 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> (832)
1881

>  <Formula> (832)
C11H12O5

>  <MolWeight> (832)
224.20998

>  <Cat> (832)
S3981

>  <Name> (832)
Sinapinic Acid

>  <Synonyms> (832)
Sinapic acid

>  <Target> (832)
Others

>  <Form> (832)
free base

>  <CAS> (832)
530-59-6

>  <URL> (832)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/10282011172D

 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
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 16 17  2  0  0  0  0
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 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> (833)
1883

>  <Formula> (833)
C18H22O4

>  <MolWeight> (833)
302.36488

>  <Cat> (833)
S3984

>  <Name> (833)
Nordihydroguaiaretic acid

>  <Synonyms> (833)
N/A

>  <Target> (833)
lipoxygenase

>  <Form> (833)
free base

>  <CAS> (833)
500-38-9

>  <URL> (833)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/10282011172D

 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
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  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> (834)
1885

>  <Formula> (834)
C8H12N2

>  <MolWeight> (834)
136.19428

>  <Cat> (834)
S3956

>  <Name> (834)
Tetramethylpyrazine

>  <Synonyms> (834)
ligustrazine

>  <Target> (834)
PDE

>  <Form> (834)
free base

>  <CAS> (834)
1124-11-4

>  <URL> (834)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/10282011172D

 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> (835)
1888

>  <Formula> (835)
C6H13NO4

>  <MolWeight> (835)
163.17172

>  <Cat> (835)
S3839

>  <Name> (835)
1-Deoxynojirimycin

>  <Synonyms> (835)
duvoglustat, moranolin

>  <Target> (835)
¦Á-glucosidase

>  <Form> (835)
free base

>  <CAS> (835)
19130-96-2

>  <URL> (835)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/10282011172D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259    6.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   18.8615    8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0515   10.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7940    8.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1234    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362    9.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5240    7.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (836)
1890

>  <Formula> (836)
C60H102O29

>  <MolWeight> (836)
1287.43448

>  <Cat> (836)
S3815

>  <Name> (836)
Mogroside V

>  <Synonyms> (836)
N/A

>  <Target> (836)
Others

>  <Form> (836)
free base

>  <CAS> (836)
88901-36-4

>  <URL> (836)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    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  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> (837)
1891

>  <Formula> (837)
C13H13ClN2O

>  <MolWeight> (837)
248.70812

>  <Cat> (837)
S3817

>  <Name> (837)
Harmine hydrochloride

>  <Synonyms> (837)
telepathine hydrochloride

>  <Target> (837)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (837)
hydrochloride

>  <CAS> (837)
343-27-1

>  <URL> (837)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  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
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1892

>  <Formula> (838)
C19H20O5

>  <MolWeight> (838)
328.3591

>  <Cat> (838)
S3819

>  <Name> (838)
Decursinol angelate

>  <Synonyms> (838)
N/A

>  <Target> (838)
PKC

>  <Form> (838)
free base

>  <CAS> (838)
130848-06-5

>  <URL> (838)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/10282011172D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (839)
1894

>  <Formula> (839)
C24H32O6

>  <MolWeight> (839)
416.50728

>  <Cat> (839)
S3822

>  <Name> (839)
Schisandrin A

>  <Synonyms> (839)
Deoxyschizandrin, Wuweizisu A

>  <Target> (839)
AdipoR2

>  <Form> (839)
free base

>  <CAS> (839)
61281-38-7

>  <URL> (839)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3823 Schizandrol A.cdx
csChFnd80/10282011172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.9063    5.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9134    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9083    7.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5631    6.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5222    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913    4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831    3.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    5.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    8.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    2.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8290    2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2132    5.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.4292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8569    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802    3.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467   10.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    6.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    9.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   11.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  1  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1895

>  <Formula> (840)
C24H32O7

>  <MolWeight> (840)
432.50668

>  <Cat> (840)
S3823

>  <Name> (840)
Schizandrol A

>  <Synonyms> (840)
N/A

>  <Target> (840)
Others

>  <Form> (840)
free base

>  <CAS> (840)
7432-28-2

>  <URL> (840)
http://www.selleckchem.com/products/schizandrol-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/10282011172D

 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> (841)
1896

>  <Formula> (841)
C21H20O11

>  <MolWeight> (841)
448.3769

>  <Cat> (841)
S3824

>  <Name> (841)
Quercitrin

>  <Synonyms> (841)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (841)
Others

>  <Form> (841)
free base

>  <CAS> (841)
522-12-3

>  <URL> (841)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/10282011172D

 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> (842)
1898

>  <Formula> (842)
C8H10O3

>  <MolWeight> (842)
154.1632

>  <Cat> (842)
S3826

>  <Name> (842)
Hydroxytyrosol

>  <Synonyms> (842)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (842)
Others

>  <Form> (842)
free base

>  <CAS> (842)
10597-60-1

>  <URL> (842)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3828 Orcinol glucoside.cdx
csChFnd80/10282011172D

 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> (843)
1900

>  <Formula> (843)
C13H18O7

>  <MolWeight> (843)
286.27782

>  <Cat> (843)
S3828

>  <Name> (843)
Orcinol glucoside

>  <Synonyms> (843)
Sakakin

>  <Target> (843)
Others

>  <Form> (843)
free base

>  <CAS> (843)
21082-33-7

>  <URL> (843)
http://www.selleckchem.com/products/orcinol-glucoside.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (844)
1901

>  <Formula> (844)
C15H20O2

>  <MolWeight> (844)
232.3181

>  <Cat> (844)
S3829

>  <Name> (844)
Isoalantolactone

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <CAS> (844)
470-17-7

>  <URL> (844)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/10282011172D

 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> (845)
1902

>  <Formula> (845)
C30H18O10

>  <MolWeight> (845)
538.45792

>  <Cat> (845)
S3833

>  <Name> (845)
Amentoflavone

>  <Synonyms> (845)
Didemethyl Ginkgetin

>  <Target> (845)
Others

>  <Form> (845)
free base

>  <CAS> (845)
1617-53-4

>  <URL> (845)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/10282011172D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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  4 10  2  0  0  0  0
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 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
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 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
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 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> (846)
1903

>  <Formula> (846)
C40H52O4

>  <MolWeight> (846)
596.83848

>  <Cat> (846)
S3834

>  <Name> (846)
Astaxanthin

>  <Synonyms> (846)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (846)
Others

>  <Form> (846)
free base

>  <CAS> (846)
472-61-7

>  <URL> (846)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3835 Loganin.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 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> (847)
1904

>  <Formula> (847)
C17H26O10

>  <MolWeight> (847)
390.38234

>  <Cat> (847)
S3835

>  <Name> (847)
Loganin

>  <Synonyms> (847)
Loganoside

>  <Target> (847)
AChE,BACE1,BChE

>  <Form> (847)
free base

>  <CAS> (847)
18524-94-2

>  <URL> (847)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/10282011172D

 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
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    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (848)
1905

>  <Formula> (848)
C17H26O4

>  <MolWeight> (848)
294.38594

>  <Cat> (848)
S3836

>  <Name> (848)
6-Gingerol

>  <Synonyms> (848)
CI-1011

>  <Target> (848)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (848)
free base

>  <CAS> (848)
23513-14-6

>  <URL> (848)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/10282011172D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (849)
1906

>  <Formula> (849)
C20H28O4

>  <MolWeight> (849)
332.43392

>  <Cat> (849)
S3838

>  <Name> (849)
Carnosic acid

>  <Synonyms> (849)
salvin

>  <Target> (849)
Others

>  <Form> (849)
free base

>  <CAS> (849)
639426

>  <URL> (849)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/10282011172D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (850)
1907

>  <Formula> (850)
C27H30O10

>  <MolWeight> (850)
514.5211

>  <Cat> (850)
S3840

>  <Name> (850)
Baohuoside I

>  <Synonyms> (850)
Icariside II

>  <Target> (850)
ROS

>  <CAS> (850)
113558-15-9

>  <URL> (850)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/10282011172D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (851)
1909

>  <Formula> (851)
C21H20O12

>  <MolWeight> (851)
464.3763

>  <Cat> (851)
S3842

>  <Name> (851)
Isoquercitrin

>  <Synonyms> (851)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (851)
Wnt/¦Â-catenin

>  <Form> (851)
free base

>  <CAS> (851)
482-35-9

>  <URL> (851)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/10282011172D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (852)
1910

>  <Formula> (852)
C40H58O4

>  <MolWeight> (852)
602.88612

>  <Cat> (852)
S3957

>  <Name> (852)
Gamma-Oryzanol

>  <Synonyms> (852)
N/A

>  <Target> (852)
Others

>  <Form> (852)
free base

>  <CAS> (852)
11042-64-1

>  <URL> (852)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3769 Palmatine.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1914

>  <Formula> (853)
C21H22NO4+

>  <MolWeight> (853)
352.40368

>  <Cat> (853)
S3769

>  <Name> (853)
Palmatine

>  <Synonyms> (853)
Berbericinine, Burasaine

>  <Target> (853)
AChE,BChE 

>  <Form> (853)
free base

>  <CAS> (853)
3486-67-7

>  <URL> (853)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/10282011172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (854)
1915

>  <Formula> (854)
C7H13NO2

>  <MolWeight> (854)
143.18362

>  <Cat> (854)
S3771

>  <Name> (854)
Stachydrine

>  <Synonyms> (854)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (854)
Others

>  <Form> (854)
inner salt

>  <CAS> (854)
471-87-4

>  <URL> (854)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/10282011172D

 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> (855)
1916

>  <Formula> (855)
C8H10O2

>  <MolWeight> (855)
138.1638

>  <Cat> (855)
S3773

>  <Name> (855)
Tyrosol

>  <Synonyms> (855)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (855)
Others

>  <Form> (855)
free base

>  <CAS> (855)
501-94-0

>  <URL> (855)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/10282011172D

 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> (856)
1918

>  <Formula> (856)
C8H13ClN2

>  <MolWeight> (856)
172.65522

>  <Cat> (856)
S3775

>  <Name> (856)
Ligustrazine hydrochloride

>  <Synonyms> (856)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (856)
Immunology & Inflammation

>  <Form> (856)
hydrochloride

>  <CAS> (856)
76494-51-4

>  <URL> (856)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/10282011172D

 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> (857)
1922

>  <Formula> (857)
C19H24ClNO4

>  <MolWeight> (857)
365.85116

>  <Cat> (857)
S3758

>  <Name> (857)
Sinomenine hydrochloride

>  <Synonyms> (857)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (857)
Immunology & Inflammation

>  <Form> (857)
hydrochloride

>  <CAS> (857)
6080-33-7

>  <URL> (857)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/10282011172D

 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> (858)
1923

>  <Formula> (858)
C7H14ClNO2

>  <MolWeight> (858)
179.64456

>  <Cat> (858)
S3760

>  <Name> (858)
Stachydrine hydrochloride

>  <Synonyms> (858)
N/A

>  <Target> (858)
Others

>  <Form> (858)
chloride

>  <CAS> (858)
4136-37-2

>  <URL> (858)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/10282011172D

 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> (859)
1924

>  <Formula> (859)
C10H10O4

>  <MolWeight> (859)
194.184

>  <Cat> (859)
S3764

>  <Name> (859)
Isoferulic Acid

>  <Synonyms> (859)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (859)
Others

>  <Form> (859)
free base

>  <CAS> (859)
537-73-5

>  <URL> (859)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/10282011172D

 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> (860)
1925

>  <Formula> (860)
C16H20O9

>  <MolWeight> (860)
356.3246

>  <Cat> (860)
S3777

>  <Name> (860)
Gentiopicroside

>  <Synonyms> (860)
Gentiopicrin

>  <Target> (860)
CYP2A6,CYP2E1

>  <Form> (860)
free base

>  <CAS> (860)
20831-76-9

>  <URL> (860)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/10282011172D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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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   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  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
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 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
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 25 32  1  0  0  0  0
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 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
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 43 48  2  0  0  0  0
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 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
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 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1927

>  <Formula> (861)
C35H46O20

>  <MolWeight> (861)
786.72774

>  <Cat> (861)
S3783

>  <Name> (861)
Echinacoside

>  <Synonyms> (861)
N/A

>  <Target> (861)
Others

>  <Form> (861)
free base

>  <CAS> (861)
82854-37-3

>  <URL> (861)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/10282011172D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (862)
1928

>  <Formula> (862)
C26H30O7

>  <MolWeight> (862)
454.5122

>  <Cat> (862)
S3784

>  <Name> (862)
Obacunone

>  <Synonyms> (862)
N/A

>  <Target> (862)
Nrf2,Aromatase

>  <Form> (862)
free base

>  <CAS> (862)
751-03-1

>  <URL> (862)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/10282011172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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 10 14  1  0  0  0  0
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 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1929

>  <Formula> (863)
C20H20O4

>  <MolWeight> (863)
324.3704

>  <Cat> (863)
S3786

>  <Name> (863)
Glabridin

>  <Synonyms> (863)
Q-100692, KB-289522, LS-176045

>  <Target> (863)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (863)
free base

>  <CAS> (863)
59870-68-7

>  <URL> (863)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/10282011172D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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M  END
>  <Mol_ID> (864)
1930

>  <Formula> (864)
C24H28O11

>  <MolWeight> (864)
492.47252

>  <Cat> (864)
S3787

>  <Name> (864)
Picroside I

>  <Synonyms> (864)
6'-Cinnamoylcatalpol

>  <Target> (864)
Antifection

>  <Form> (864)
free base

>  <CAS> (864)
27409-30-9

>  <URL> (864)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/10282011172D

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 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> (865)
1931

>  <Formula> (865)
C32H46O16

>  <MolWeight> (865)
686.69804

>  <Cat> (865)
S3780

>  <Name> (865)
Secoisolariciresinol diglucoside

>  <Synonyms> (865)
N/A

>  <Target> (865)
Others

>  <Form> (865)
free base

>  <CAS> (865)
148244-82-0

>  <URL> (865)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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M  END
>  <Mol_ID> (866)
1936

>  <Formula> (866)
C21H22O9

>  <MolWeight> (866)
418.39398

>  <Cat> (866)
S3930

>  <Name> (866)
Liquiritin

>  <Synonyms> (866)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (866)
Others

>  <Form> (866)
free base

>  <CAS> (866)
551-15-5

>  <URL> (866)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/10282011172D

 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
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  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 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> (867)
1937

>  <Formula> (867)
C21H22O11

>  <MolWeight> (867)
450.39278

>  <Cat> (867)
S3932

>  <Name> (867)
Astilbin

>  <Synonyms> (867)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (867)
Immunology & Inflammation related

>  <Form> (867)
free base

>  <CAS> (867)
29838-67-3

>  <URL> (867)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/10282011172D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0308    5.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.4572    6.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3291    7.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3643    4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8030    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (868)
1938

>  <Formula> (868)
C45H49NO13

>  <MolWeight> (868)
811.86946

>  <Cat> (868)
S3933

>  <Name> (868)
10-deacetyl-paclitaxel

>  <Synonyms> (868)
10-DAT, Deacetyl Paclitaxel

>  <Target> (868)
Others

>  <Form> (868)
free base

>  <CAS> (868)
78432-77-6

>  <URL> (868)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S3755 Betaine.cdx
csChFnd80/10282011172D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (869)
1940

>  <Formula> (869)
C5H11NO2

>  <MolWeight> (869)
117.14634

>  <Cat> (869)
S3755

>  <Name> (869)
Betaine

>  <Synonyms> (869)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (869)
Others

>  <Form> (869)
inner salt

>  <CAS> (869)
107-43-7

>  <URL> (869)
http://www.selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/10282011172D

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    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (870)
1942

>  <Formula> (870)
C30H48O4

>  <MolWeight> (870)
472.69972

>  <Cat> (870)
S3837

>  <Name> (870)
Echinocystic acid

>  <Synonyms> (870)
N/A

>  <Target> (870)
Immunology & Inflammation

>  <Form> (870)
free base

>  <CAS> (870)
510-30-5

>  <URL> (870)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/10282011172D

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    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (871)
1944

>  <Formula> (871)
C18H16O7

>  <MolWeight> (871)
344.31544

>  <Cat> (871)
S3846

>  <Name> (871)
Eupatilin

>  <Synonyms> (871)
NSC 122413

>  <Target> (871)
Others

>  <Form> (871)
free base

>  <CAS> (871)
22368-21-4

>  <URL> (871)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/10282011172D

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    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> (872)
1945

>  <Formula> (872)
C10H12O4

>  <MolWeight> (872)
196.19988

>  <Cat> (872)
S3848

>  <Name> (872)
Hydroxytyrosol Acetate

>  <Synonyms> (872)
HTy-Ac

>  <Target> (872)
Others

>  <Form> (872)
free base

>  <CAS> (872)
69039-02-7

>  <URL> (872)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/10282011172D

 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> (873)
1946

>  <Formula> (873)
C19H22O6

>  <MolWeight> (873)
346.37438

>  <Cat> (873)
S4766

>  <Name> (873)
Gibberellic acid

>  <Synonyms> (873)
Gibberellin, Gibberellin A3, GA3

>  <Target> (873)
Others

>  <Form> (873)
free base

>  <CAS> (873)
28281

>  <URL> (873)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/10282011172D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (874)
1952

>  <Formula> (874)
C48H82O18

>  <MolWeight> (874)
947.15388

>  <Cat> (874)
S3811

>  <Name> (874)
Ginsenoside Re

>  <Synonyms> (874)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (874)
Others

>  <Form> (874)
free base

>  <CAS> (874)
52286-59-6

>  <URL> (874)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/10282011172D

  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> (875)
1954

>  <Formula> (875)
C6H6O3

>  <MolWeight> (875)
126.11004

>  <Cat> (875)
S3885

>  <Name> (875)
Pyrogallol

>  <Synonyms> (875)
1,2,3-trihydroxybenzene

>  <Target> (875)
ROS

>  <Form> (875)
free base

>  <CAS> (875)
87-66-1

>  <URL> (875)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  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
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1957

>  <Formula> (876)
C17H18O3

>  <MolWeight> (876)
270.32302

>  <Cat> (876)
S3888

>  <Name> (876)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (876)
MR-3

>  <Target> (876)
Others

>  <Form> (876)
free base

>  <CAS> (876)
22255-22-7

>  <URL> (876)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3890 Leonurine.cdx
csChFnd80/10282011172D

 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> (877)
1959

>  <Formula> (877)
C14H21N3O5

>  <MolWeight> (877)
311.33364

>  <Cat> (877)
S3890

>  <Name> (877)
Leonurine

>  <Synonyms> (877)
N/A

>  <Target> (877)
Others

>  <Form> (877)
free base

>  <CAS> (877)
24697-74-3

>  <URL> (877)
http://www.selleckchem.com/products/leonurine.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/10282011172D

 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> (878)
1962

>  <Formula> (878)
C15H22O2

>  <MolWeight> (878)
234.33398

>  <Cat> (878)
S3874

>  <Name> (878)
Curcumenol

>  <Synonyms> (878)
N/A

>  <Target> (878)
NF-¦ÊB

>  <Form> (878)
free base

>  <CAS> (878)
19431-84-6

>  <URL> (878)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    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  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (879)
1963

>  <Formula> (879)
C16H14O4

>  <MolWeight> (879)
270.27996

>  <Cat> (879)
S3875

>  <Name> (879)
Alpinetin

>  <Synonyms> (879)
N/A

>  <Target> (879)
Others

>  <Form> (879)
free base

>  <CAS> (879)
36052-37-6

>  <URL> (879)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/10282011172D

 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> (880)
1966

>  <Formula> (880)
C10H8O4

>  <MolWeight> (880)
192.16812

>  <Cat> (880)
S3881

>  <Name> (880)
Scopoletin

>  <Synonyms> (880)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (880)
Immunology & Inflammation related

>  <Form> (880)
free base

>  <CAS> (880)
92-61-5

>  <URL> (880)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3883 Protopine.cdx
csChFnd80/10282011172D

 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> (881)
1967

>  <Formula> (881)
C20H19NO5

>  <MolWeight> (881)
353.36856

>  <Cat> (881)
S3883

>  <Name> (881)
Protopine

>  <Synonyms> (881)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (881)
Calcium channel/Histamine Receptor

>  <Form> (881)
free base

>  <CAS> (881)
130-86-9

>  <URL> (881)
http://www.selleckchem.com/products/protopine.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/10282011172D

 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> (882)
1968

>  <Formula> (882)
C20H20NO4+

>  <MolWeight> (882)
338.3771

>  <Cat> (882)
S3884

>  <Name> (882)
Jatrorrhizine

>  <Synonyms> (882)
neprotin, Yatrorizine

>  <Target> (882)
AChE

>  <Form> (882)
free base

>  <CAS> (882)
3621-38-3

>  <URL> (882)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/10282011172D

 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> (883)
1969

>  <Formula> (883)
C16H18ClNO4

>  <MolWeight> (883)
323.77142

>  <Cat> (883)
S3800

>  <Name> (883)
Lycorine hydrochloride

>  <Synonyms> (883)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (883)
HCV proteases

>  <Form> (883)
hydrochloride

>  <CAS> (883)
2188-68-3

>  <URL> (883)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/10282011172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (884)
1970

>  <Formula> (884)
C7H8ClNO2

>  <MolWeight> (884)
173.59692

>  <Cat> (884)
S3802

>  <Name> (884)
Trigonelline Hydrochloride

>  <Synonyms> (884)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (884)
Others

>  <Form> (884)
chloride

>  <CAS> (884)
6138-41-6

>  <URL> (884)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/10282011172D

 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> (885)
1972

>  <Formula> (885)
C24H26O6

>  <MolWeight> (885)
410.45964

>  <Cat> (885)
S3804

>  <Name> (885)
Alpha-Mangostin

>  <Synonyms> (885)
N/A

>  <Target> (885)
Others

>  <Form> (885)
free base

>  <CAS> (885)
1551491

>  <URL> (885)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    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 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (886)
1973

>  <Formula> (886)
C20H28O4

>  <MolWeight> (886)
332.43392

>  <Cat> (886)
S3807

>  <Name> (886)
Dehydroandrographolide

>  <Synonyms> (886)
N/A

>  <Target> (886)
Others

>  <Form> (886)
free base

>  <CAS> (886)
134418-28-3

>  <URL> (886)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/10282011172D

 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
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    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
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 13  7  1  1  0  0  0
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  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
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 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
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 20 25  1  0  0  0  0
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 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> (887)
1974

>  <Formula> (887)
C19H18O11

>  <MolWeight> (887)
422.33962

>  <Cat> (887)
S3808

>  <Name> (887)
Mangiferin

>  <Synonyms> (887)
Alpizarin, Chinomin, Hedysarid

>  <Target> (887)
Others

>  <Form> (887)
free base

>  <CAS> (887)
4773-96-0

>  <URL> (887)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3915 Gracillin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (888)
1977

>  <Formula> (888)
C45H72O17

>  <MolWeight> (888)
885.04298

>  <Cat> (888)
S3915

>  <Name> (888)
Gracillin

>  <Synonyms> (888)
N/A

>  <Target> (888)
Others

>  <Form> (888)
free base

>  <CAS> (888)
19083-00-2

>  <URL> (888)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10282011172D

 58 65  0  0  0  0  0  0  0  0999 V2000
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  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> (889)
1980

>  <Formula> (889)
C41H68O14

>  <MolWeight> (889)
784.97022

>  <Cat> (889)
S3901

>  <Name> (889)
Astragaloside IV

>  <Synonyms> (889)
AST-IV, AS-IV

>  <Target> (889)
Others

>  <Form> (889)
free base

>  <CAS> (889)
84687-43-4

>  <URL> (889)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10282011172D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1982

>  <Formula> (890)
C20H24O11

>  <MolWeight> (890)
440.39796

>  <Cat> (890)
S3781

>  <Name> (890)
Ginkgolide C

>  <Synonyms> (890)
BN-52022

>  <Target> (890)
Others

>  <Form> (890)
free base

>  <CAS> (890)
15291-76-6

>  <URL> (890)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/10282011172D

 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> (891)
1984

>  <Formula> (891)
C8H8O5

>  <MolWeight> (891)
184.14612

>  <Cat> (891)
S3790

>  <Name> (891)
Methyl gallate

>  <Synonyms> (891)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (891)
Immunology & Inflammation related

>  <Form> (891)
free base

>  <CAS> (891)
99-24-1

>  <URL> (891)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/10282011172D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (892)
1986

>  <Formula> (892)
C16H32O2

>  <MolWeight> (892)
256.42408

>  <Cat> (892)
S3794

>  <Name> (892)
Palmitic acid

>  <Synonyms> (892)
hexadecanoic acid, Cetylic acid

>  <Target> (892)
Others

>  <Form> (892)
free base

>  <CAS> (892)
21096

>  <URL> (892)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/10282011172D

 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> (893)
1990

>  <Formula> (893)
C7H6O4

>  <MolWeight> (893)
154.12014

>  <Cat> (893)
S3799

>  <Name> (893)
Gentisic acid

>  <Synonyms> (893)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (893)
Immunology & Inflammation related

>  <Form> (893)
free base

>  <CAS> (893)
490-79-9

>  <URL> (893)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/10282011172D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    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 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
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  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (894)
1993

>  <Formula> (894)
C48H82O18

>  <MolWeight> (894)
947.15388

>  <Cat> (894)
S3931

>  <Name> (894)
Ginsenoside Rd

>  <Synonyms> (894)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (894)
Others

>  <Form> (894)
free base

>  <CAS> (894)
52705-93-8

>  <URL> (894)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/10282011172D

 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> (895)
1994

>  <Formula> (895)
C23H28O13

>  <MolWeight> (895)
512.46062

>  <Cat> (895)
S3765

>  <Name> (895)
Picroside II

>  <Synonyms> (895)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (895)
Immunology & Inflammation related

>  <Form> (895)
free base

>  <CAS> (895)
39012-20-9

>  <URL> (895)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  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
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1996

>  <Formula> (896)
C22H18O10

>  <MolWeight> (896)
442.37232

>  <Cat> (896)
S3925

>  <Name> (896)
(-)-Epicatechin gallate

>  <Synonyms> (896)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (896)
Others

>  <Form> (896)
free base

>  <CAS> (896)
1257-08-5

>  <URL> (896)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/10282011172D

 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> (897)
1997

>  <Formula> (897)
C27H34O11

>  <MolWeight> (897)
534.55226

>  <Cat> (897)
S3926

>  <Name> (897)
Forsythin

>  <Synonyms> (897)
Phillyrin

>  <Target> (897)
Others

>  <Form> (897)
free base

>  <CAS> (897)
487-41-2

>  <URL> (897)
http://www.selleckchem.com/products/forsythin.html

$$$$
LY2109761.cdx
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>  <Mol_ID> (898)
2002

>  <Formula> (898)
C26H27N5O2

>  <MolWeight> (898)
441.52488

>  <Cat> (898)
S2704

>  <Name> (898)
LY2109761

>  <Synonyms> (898)
N/A

>  <Target> (898)
TGF-beta/Smad

>  <Form> (898)
Free Base

>  <CAS> (898)
700874-71-1 

>  <URL> (898)
http://www.selleckchem.com/products/ly2109761.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (899)
2004

>  <Formula> (899)
C28H62Cl8N8

>  <MolWeight> (899)
794.46948

>  <Cat> (899)
S3013

>  <Name> (899)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (899)
AMD3100 

>  <Target> (899)
CXCR

>  <Form> (899)
Octahydrochloride 

>  <CAS> (899)
155148-31-5

>  <URL> (899)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (900)
2005

>  <Formula> (900)
C15H24N2

>  <MolWeight> (900)
232.36446

>  <Cat> (900)
S2420

>  <Name> (900)
Aloperine

>  <Synonyms> (900)
N/A 

>  <Target> (900)
Others

>  <Form> (900)
Free Base

>  <CAS> (900)
56293-29-9

>  <URL> (900)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/10282011172D

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    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (901)
2006

>  <Formula> (901)
C17H12N4

>  <MolWeight> (901)
272.30398

>  <Cat> (901)
S2805

>  <Name> (901)
LY364947

>  <Synonyms> (901)
N/A

>  <Target> (901)
TGF-beta/Smad

>  <Form> (901)
Free Base

>  <CAS> (901)
396129-53-6

>  <URL> (901)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/10282011172D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
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  2 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
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 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (902)
2008

>  <Formula> (902)
C35H28F3N5O2

>  <MolWeight> (902)
607.6243296

>  <Cat> (902)
S2827

>  <Name> (902)
Torin 1

>  <Synonyms> (902)
N/A 

>  <Target> (902)
mTOR

>  <Form> (902)
Free Base

>  <CAS> (902)
1222998-36-8

>  <URL> (902)
http://www.selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/10282011172D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (903)
2010

>  <Formula> (903)
C6H15ClN4O2

>  <MolWeight> (903)
210.6619

>  <Cat> (903)
S3174

>  <Name> (903)
L-Arginine HCl

>  <Synonyms> (903)
N/A 

>  <Target> (903)
NOS

>  <Form> (903)
HCl

>  <CAS> (903)
1119-34-2

>  <URL> (903)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
TG 100713.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (904)
2013

>  <Formula> (904)
C12H10N6O

>  <MolWeight> (904)
254.2474

>  <Cat> (904)
S2870

>  <Name> (904)
TG 100713

>  <Synonyms> (904)
N/A

>  <Target> (904)
PI3K

>  <Form> (904)
Free Base

>  <CAS> (904)
925705-73-3

>  <URL> (904)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  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
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 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 20 24  2  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (905)
2016

>  <Formula> (905)
C18H17ClN2O3S

>  <MolWeight> (905)
376.85718

>  <Cat> (905)
S7096

>  <Name> (905)
KY02111

>  <Synonyms> (905)
N/A

>  <Target> (905)
Wnt/beta-catenin

>  <Form> (905)
Free Base

>  <CAS> (905)
1118807-13-8

>  <URL> (905)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/10282011172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (906)
2017

>  <Formula> (906)
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>  <MolWeight> (906)
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>  <Cat> (906)
S7093

>  <Name> (906)
IPA-3

>  <Synonyms> (906)
N/A

>  <Target> (906)
PAK

>  <Form> (906)
Free Base

>  <CAS> (906)
42521-82-4

>  <URL> (906)
https://www.selleckchem.com/products/ipa-3.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (907)
2018

>  <Formula> (907)
C18H18N2O4

>  <MolWeight> (907)
326.34652

>  <Cat> (907)
S8043

>  <Name> (907)
Scriptaid 

>  <Synonyms> (907)
Scriptide, GCK 1026

>  <Target> (907)
HDAC

>  <Form> (907)
Free Base

>  <CAS> (907)
287383-59-9

>  <URL> (907)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (908)
2020

>  <Formula> (908)
C17H13BrN4O

>  <MolWeight> (908)
369.21532

>  <Cat> (908)
S7039

>  <Name> (908)
PD168393

>  <Synonyms> (908)
N/A

>  <Target> (908)
EGFR

>  <Form> (908)
Free Base

>  <CAS> (908)
194423-15-9

>  <URL> (908)
https://www.selleckchem.com/products/pd168393.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (909)
2024

>  <Formula> (909)
C23H31N3O4S2

>  <MolWeight> (909)
477.63994

>  <Cat> (909)
S7155

>  <Name> (909)
Batimastat (BB-94)

>  <Synonyms> (909)
Batimastat

>  <Target> (909)
MMP

>  <Form> (909)
Free Base

>  <CAS> (909)
130370-60-4

>  <URL> (909)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (910)
2025

>  <Formula> (910)
C20H28N4O4

>  <MolWeight> (910)
388.46072

>  <Cat> (910)
S7157

>  <Name> (910)
Ilomastat (GM6001, Galardin)

>  <Synonyms> (910)
N/A

>  <Target> (910)
MMP

>  <Form> (910)
Free Base

>  <CAS> (910)
142880-36-2

>  <URL> (910)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (911)
2026

>  <Formula> (911)
C28H41N7O4

>  <MolWeight> (911)
539.66964

>  <Cat> (911)
S7353

>  <Name> (911)
EPZ004777

>  <Synonyms> (911)
N/A

>  <Target> (911)
Histone Methyltransferase

>  <Form> (911)
Free Base

>  <CAS> (911)
1338466-77-5

>  <URL> (911)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
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>  <Mol_ID> (912)
2027

>  <Formula> (912)
C29H37N5O3

>  <MolWeight> (912)
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>  <Cat> (912)
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>  <Name> (912)
XL888

>  <Synonyms> (912)
N/A

>  <Target> (912)
HSP (e.g. HSP90)

>  <Form> (912)
Free Base

>  <CAS> (912)
1149705-71-4

>  <URL> (912)
https://www.selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
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>  <Mol_ID> (913)
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>  <Formula> (913)
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>  <MolWeight> (913)
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>  <Cat> (913)
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>  <Name> (913)
P276-00

>  <Synonyms> (913)
N/A

>  <Target> (913)
CDK

>  <Form> (913)
HCl

>  <CAS> (913)
920113-03-7

>  <URL> (913)
https://www.selleckchem.com/products/p276-00.html

$$$$
CGK 733.cdx
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ATM/ATR

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Free Base

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905973-89-9

>  <URL> (914)
http://www.selleckchem.com/products/cgk-733.html

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>  <Cat> (915)
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>  <Name> (915)
Ceritinib (LDK378)

>  <Synonyms> (915)
N/A

>  <Target> (915)
ALK

>  <Form> (915)
Free Base

>  <CAS> (915)
1032900-25-6

>  <URL> (915)
http://www.selleckchem.com/products/ldk378.html

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N/A

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CDK

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>  <CAS> (916)
1231930-82-7

>  <URL> (916)
http://www.selleckchem.com/products/ly2835219.html

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C9H2Cl4O2

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TCID

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UCH-L3 Inhibitor

>  <Target> (917)
DUB

>  <Form> (917)
Free Base

>  <CAS> (917)
30675-13-9

>  <URL> (917)
http://www.selleckchem.com/products/tcid.html

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IU1

>  <Synonyms> (918)
N/A

>  <Target> (918)
Proteasome

>  <Form> (918)
Free Base

>  <CAS> (918)
314245-33-5

>  <URL> (918)
http://www.selleckchem.com/products/iu1.html

$$$$
SANT-1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (919)
2038

>  <Formula> (919)
C23H27N5

>  <MolWeight> (919)
373.49398

>  <Cat> (919)
S7092

>  <Name> (919)
SANT-1

>  <Synonyms> (919)
N/A

>  <Target> (919)
Smoothened

>  <Form> (919)
Free Base

>  <CAS> (919)
304909-07-7

>  <URL> (919)
http://www.selleckchem.com/products/sant-1.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (920)
2040

>  <Formula> (920)
C18H32ClN3O8P2

>  <MolWeight> (920)
515.862502

>  <Cat> (920)
S4157

>  <Name> (920)
Chloroquine Phosphate

>  <Synonyms> (920)
N/A

>  <Target> (920)
Others

>  <Form> (920)
Diphosphate

>  <CAS> (920)
50-63-5

>  <URL> (920)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
LDN-57444.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (921)
2047

>  <Formula> (921)
C17H11Cl3N2O3

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397.63984

>  <Cat> (921)
S7135

>  <Name> (921)
LDN-57444

>  <Synonyms> (921)
N/A

>  <Target> (921)
Proteasome

>  <Form> (921)
Free Base

>  <CAS> (921)
668467-91-2

>  <URL> (921)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (922)
2048

>  <Formula> (922)
C16H14N4O2S

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326.37296

>  <Cat> (922)
S7195

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RKI-1447

>  <Synonyms> (922)
N/A

>  <Target> (922)
ROCK

>  <Form> (922)
Free Base

>  <CAS> (922)
1342278-01-6

>  <URL> (922)
http://www.selleckchem.com/products/rki-1447.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  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
 14 16  1  0  0  0  0
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 16 18  1  0  0  0  0
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 23 18  1  0  0  0  0
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M  END
>  <Mol_ID> (923)
2050

>  <Formula> (923)
C24H25ClN6O

>  <MolWeight> (923)
448.9479

>  <Cat> (923)
S7106

>  <Name> (923)
AZD3463

>  <Synonyms> (923)
N/A

>  <Target> (923)
ALK

>  <Form> (923)
Free Base

>  <CAS> (923)
1356962-20-3

>  <URL> (923)
http://www.selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (924)
2051

>  <Formula> (924)
C12H7Cl2NO3S2

>  <MolWeight> (924)
348.22488

>  <Cat> (924)
S7132

>  <Name> (924)
P5091 (P005091)

>  <Synonyms> (924)
N/A

>  <Target> (924)
DUB

>  <Form> (924)
Free Base

>  <CAS> (924)
882257-11-6

>  <URL> (924)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (925)
2054

>  <Formula> (925)
C7H8O2

>  <MolWeight> (925)
124.13722

>  <Cat> (925)
S3872

>  <Name> (925)
Guaiacol

>  <Synonyms> (925)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (925)
Others

>  <Form> (925)
free base

>  <CAS> (925)
32994

>  <URL> (925)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/10282011172D

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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
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  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
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 13 14  2  0  0  0  0
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 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (926)
2055

>  <Formula> (926)
C20H22O9

>  <MolWeight> (926)
406.38328

>  <Cat> (926)
S3906

>  <Name> (926)
Astragalus polyphenols

>  <Synonyms> (926)
N/A

>  <Target> (926)
Immunology & Inflammation related

>  <Form> (926)
free base

>  <CAS> (926)
82373-94-2

>  <URL> (926)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (927)
2058

>  <Formula> (927)
C15H22O10

>  <MolWeight> (927)
362.32918

>  <Cat> (927)
S3909

>  <Name> (927)
Catalpol

>  <Synonyms> (927)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (927)
Others

>  <Form> (927)
free base

>  <CAS> (927)
2415-24-9

>  <URL> (927)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (928)
2060

>  <Formula> (928)
C15H14O7

>  <MolWeight> (928)
306.26746

>  <Cat> (928)
S3922

>  <Name> (928)
(-)-epigallocatechin

>  <Synonyms> (928)
N/A

>  <Target> (928)
Others

>  <Form> (928)
free base

>  <CAS> (928)
970-74-1

>  <URL> (928)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (929)
2061

>  <Formula> (929)
C42H72O14

>  <MolWeight> (929)
801.01268

>  <Cat> (929)
S3923

>  <Name> (929)
Ginsenoside Rg1

>  <Synonyms> (929)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (929)
Others

>  <Form> (929)
free base

>  <CAS> (929)
22427-39-0

>  <URL> (929)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/10282011172D

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 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (930)
2062

>  <Formula> (930)
C54H92O23

>  <MolWeight> (930)
1109.29448

>  <Cat> (930)
S3924

>  <Name> (930)
Ginsenoside Rb1

>  <Synonyms> (930)
Gypenoside ¢ó

>  <Target> (930)
Others

>  <Form> (930)
free base

>  <CAS> (930)
41753-43-9

>  <URL> (930)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (931)
2063

>  <Formula> (931)
C21H20O8

>  <MolWeight> (931)
400.3787

>  <Cat> (931)
S2254

>  <Name> (931)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (931)
DMEP

>  <Target> (931)
Microtubule Associated

>  <Form> (931)
free base

>  <CAS> (931)
6559-91-7

>  <URL> (931)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3862 Gallic acid trimethyl ether.cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (932)
2064

>  <Formula> (932)
C10H12O5

>  <MolWeight> (932)
212.19928

>  <Cat> (932)
S3862

>  <Name> (932)
Gallic acid trimethyl ether

>  <Synonyms> (932)
Eudesmic acid; Tri-O-methylgallic acid; Benzoic acid; 3,4,5-Trimethoxybenzoic acid

>  <Target> (932)
Others

>  <Form> (932)
free base

>  <CAS> (932)
118-41-2

>  <URL> (932)
http://www.selleckchem.com/products/gallic-acid-trimethyl-ether.html

$$$$
S3868 Harmine.cdx
csChFnd80/10282011172D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (933)
2069

>  <Formula> (933)
C13H12N2O

>  <MolWeight> (933)
212.24718

>  <Cat> (933)
S3868

>  <Name> (933)
Harmine

>  <Synonyms> (933)
telepathine

>  <Target> (933)
PPAR¦Ã,MAO-A

>  <Form> (933)
free base

>  <CAS> (933)
442-51-3

>  <URL> (933)
http://www.selleckchem.com/products/harmine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/10282011172D

 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> (934)
2070

>  <Formula> (934)
C8H8O4

>  <MolWeight> (934)
168.14672

>  <Cat> (934)
S3869

>  <Name> (934)
Methyl protocatechuate

>  <Synonyms> (934)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (934)
Others

>  <Form> (934)
free base

>  <CAS> (934)
2150-43-8

>  <URL> (934)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/10282011172D

 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> (935)
2071

>  <Formula> (935)
C7H14O6

>  <MolWeight> (935)
194.18246

>  <Cat> (935)
S3870

>  <Name> (935)
D-Pinitol

>  <Synonyms> (935)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (935)
Others

>  <Form> (935)
free base

>  <CAS> (935)
10284-63-6

>  <URL> (935)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3849 D-Galactose.cdx
csChFnd80/10282011172D

 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> (936)
2072

>  <Formula> (936)
C6H12O6

>  <MolWeight> (936)
180.15588

>  <Cat> (936)
S3849

>  <Name> (936)
D-Galactose

>  <Synonyms> (936)
D-Galactopyranose, D-(+)-Galactose

>  <Target> (936)
Others

>  <Form> (936)
free base

>  <CAS> (936)
59-23-4

>  <URL> (936)
http://www.selleckchem.com/products/d-galactose.html

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/10282011172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (937)
2076

>  <Formula> (937)
C12H14O4

>  <MolWeight> (937)
222.23716

>  <Cat> (937)
S3855

>  <Name> (937)
Ethyl ferulate

>  <Synonyms> (937)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (937)
Others

>  <Form> (937)
free base

>  <CAS> (937)
4046-02-0

>  <URL> (937)
http://www.selleckchem.com/products/ethyl-ferulate.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/10282011172D

  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> (938)
2078

>  <Formula> (938)
C7H8O2

>  <MolWeight> (938)
124.13722

>  <Cat> (938)
S3857

>  <Name> (938)
4-Hydroxybenzyl alcohol

>  <Synonyms> (938)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (938)
Others

>  <Form> (938)
free base

>  <CAS> (938)
623-05-2

>  <URL> (938)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/10282011172D

 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> (939)
2080

>  <Formula> (939)
C8H10O3

>  <MolWeight> (939)
154.1632

>  <Cat> (939)
S3859

>  <Name> (939)
Vanillyl Alcohol

>  <Synonyms> (939)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (939)
Others

>  <Form> (939)
free base

>  <CAS> (939)
498-00-0

>  <URL> (939)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/10282011172D

 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> (940)
2081

>  <Formula> (940)
C30H50O5

>  <MolWeight> (940)
490.715

>  <Cat> (940)
S3894

>  <Name> (940)
Cycloastragenol

>  <Synonyms> (940)
Cyclogalegigenin, Astramembrangenin

>  <Target> (940)
telomerase

>  <Form> (940)
free base

>  <CAS> (940)
84605-18-5

>  <URL> (940)
http://www.selleckchem.com/products/cycloastragenol.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/10282011172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (941)
2084

>  <Formula> (941)
C21H24O6

>  <MolWeight> (941)
372.41166

>  <Cat> (941)
S3897

>  <Name> (941)
(-)-Arctigenin

>  <Synonyms> (941)
N/A

>  <Target> (941)
Others

>  <Form> (941)
free base

>  <CAS> (941)
7770-78-7

>  <URL> (941)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/10282011172D

 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
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    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (942)
2085

>  <Formula> (942)
C20H16N2O5

>  <MolWeight> (942)
364.35144

>  <Cat> (942)
S3898

>  <Name> (942)
Hydroxy Camptothecine

>  <Synonyms> (942)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (942)
DNA topoisomerase I

>  <Form> (942)
free base

>  <CAS> (942)
64439-81-2

>  <URL> (942)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/10282011172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (943)
2086

>  <Formula> (943)
C30H48O4

>  <MolWeight> (943)
472.69972

>  <Cat> (943)
S3899

>  <Name> (943)
Hederagenin

>  <Synonyms> (943)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (943)
Others

>  <Form> (943)
free base

>  <CAS> (943)
465-99-6

>  <URL> (943)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3903 Lycorine.cdx
csChFnd80/10282011172D

 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
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    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> (944)
2089

>  <Formula> (944)
C16H17NO4

>  <MolWeight> (944)
287.31048

>  <Cat> (944)
S3903

>  <Name> (944)
Lycorine

>  <Synonyms> (944)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (944)
acetylcholinesterase 

>  <Form> (944)
free base

>  <CAS> (944)
476-28-8

>  <URL> (944)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/10282011172D

 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
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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
  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> (945)
2091

>  <Formula> (945)
C20H30O3

>  <MolWeight> (945)
318.4504

>  <Cat> (945)
S3905

>  <Name> (945)
Iso-Steviol

>  <Synonyms> (945)
N/A

>  <Target> (945)
Others

>  <Form> (945)
free base

>  <CAS> (945)
27975-19-5

>  <URL> (945)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S4761 Thymoquinone.cdx
csChFnd80/10282011172D

 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> (946)
2093

>  <Formula> (946)
C10H12O2

>  <MolWeight> (946)
164.20108

>  <Cat> (946)
S4761

>  <Name> (946)
Thymoquinone

>  <Synonyms> (946)
N/A

>  <Target> (946)
Others

>  <Form> (946)
free base

>  <CAS> (946)
490-91-5

>  <URL> (946)
http://www.selleckchem.com/products/thymoquinone.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/10282011172D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
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  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (947)
2094

>  <Formula> (947)
C19H15N3O

>  <MolWeight> (947)
301.3419

>  <Cat> (947)
S3816

>  <Name> (947)
Dehydroevodiamine

>  <Synonyms> (947)
DHED

>  <Target> (947)
Others

>  <Form> (947)
inner salt

>  <CAS> (947)
67909-49-3

>  <URL> (947)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/10282011172D

 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> (948)
2095

>  <Formula> (948)
C22H22O11

>  <MolWeight> (948)
462.40348

>  <Cat> (948)
S3818

>  <Name> (948)
Tectoridin

>  <Synonyms> (948)
Shekanin

>  <Target> (948)
Others

>  <Form> (948)
free base

>  <CAS> (948)
611-40-5

>  <URL> (948)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4800 Daminozide.cdx
csChFnd80/10282011172D

 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> (949)
2099

>  <Formula> (949)
C6H12N2O3

>  <MolWeight> (949)
160.17108

>  <Cat> (949)
S4800

>  <Name> (949)
Daminozide

>  <Synonyms> (949)
Aminozide, Succinic Acid

>  <Target> (949)
PHF8,KDM2A 

>  <Form> (949)
free base

>  <CAS> (949)
1596-84-5

>  <URL> (949)
http://www.selleckchem.com/products/daminozide.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/10282011172D

 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> (950)
2100

>  <Formula> (950)
C11H11NO2

>  <MolWeight> (950)
189.21054

>  <Cat> (950)
S4809

>  <Name> (950)
3-Indolepropionic acid

>  <Synonyms> (950)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (950)
Others

>  <Form> (950)
free base

>  <CAS> (950)
830-96-6

>  <URL> (950)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/10282011172D

 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> (951)
2101

>  <Formula> (951)
C15H14O4

>  <MolWeight> (951)
258.26926

>  <Cat> (951)
S4779

>  <Name> (951)
Menadiol Diacetate

>  <Synonyms> (951)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
573-20-6

>  <URL> (951)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4782 5-methoxyflavone.cdx
csChFnd80/10282011172D

 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> (952)
2104

>  <Formula> (952)
C16H12O3

>  <MolWeight> (952)
252.26468

>  <Cat> (952)
S4782

>  <Name> (952)
5-methoxyflavone

>  <Synonyms> (952)
N/A

>  <Target> (952)
DNA polymerase ¦Â

>  <Form> (952)
free base

>  <CAS> (952)
42079-78-7

>  <URL> (952)
http://www.selleckchem.com/products/5-methoxyflavone.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/10282011172D

 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> (953)
2105

>  <Formula> (953)
C8H7NS

>  <MolWeight> (953)
149.21288

>  <Cat> (953)
S4783

>  <Name> (953)
Benzyl isothiocyanate

>  <Synonyms> (953)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (953)
Others

>  <Form> (953)
free base

>  <CAS> (953)
622-78-6

>  <URL> (953)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (954)
2106

>  <Formula> (954)
C8H8O4

>  <MolWeight> (954)
168.14672

>  <Cat> (954)
S4784

>  <Name> (954)
Phloracetophenone

>  <Synonyms> (954)
2,4,6-trihydroxyacetophenone

>  <Target> (954)
Others

>  <Form> (954)
free base

>  <CAS> (954)
480-66-0

>  <URL> (954)
http://www.selleckchem.com/products/phloracetophenone.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/10282011172D

 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> (955)
2110

>  <Formula> (955)
C10H12O2

>  <MolWeight> (955)
164.20108

>  <Cat> (955)
S4771

>  <Name> (955)
¦Â-thujaplicin

>  <Synonyms> (955)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (955)
Others

>  <Form> (955)
free base

>  <CAS> (955)
499-44-5

>  <URL> (955)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4803 Thymidine.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (956)
2124

>  <Formula> (956)
C10H14N2O5

>  <MolWeight> (956)
242.22856

>  <Cat> (956)
S4803

>  <Name> (956)
Thymidine

>  <Synonyms> (956)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine

>  <Target> (956)
Others

>  <Form> (956)
free base

>  <CAS> (956)
50-89-5

>  <URL> (956)
http://www.selleckchem.com/products/thymidine.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/10282011172D

 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> (957)
2128

>  <Formula> (957)
C15H12O2

>  <MolWeight> (957)
224.25458

>  <Cat> (957)
S4763

>  <Name> (957)
4-Hydroxychalcone

>  <Synonyms> (957)
P-Cinnamoylphenol

>  <Target> (957)
Others

>  <Form> (957)
free base

>  <CAS> (957)
20426-12-4

>  <URL> (957)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/10282011172D

 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> (958)
2130

>  <Formula> (958)
C9H10O4

>  <MolWeight> (958)
182.1733

>  <Cat> (958)
S4765

>  <Name> (958)
Syringaldehyde

>  <Synonyms> (958)
Syringic aldehyde

>  <Target> (958)
Others

>  <Form> (958)
free base

>  <CAS> (958)
134-96-3

>  <URL> (958)
http://www.selleckchem.com/products/syringaldehyde.html

$$$$
S3967 Flavone.cdx
csChFnd80/10282011172D

 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> (959)
2137

>  <Formula> (959)
C15H10O2

>  <MolWeight> (959)
222.2387

>  <Cat> (959)
S3967

>  <Name> (959)
Flavone

>  <Synonyms> (959)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (959)
Others

>  <Form> (959)
free base

>  <CAS> (959)
525-82-6

>  <URL> (959)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/10282011172D

 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> (960)
2138

>  <Formula> (960)
C7H6O4

>  <MolWeight> (960)
154.12014

>  <Cat> (960)
S3975

>  <Name> (960)
Protocatechuic acid

>  <Synonyms> (960)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (960)
Others

>  <Form> (960)
free base

>  <CAS> (960)
99-50-3

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

$$$$
S3980 Pyridoxine.cdx
csChFnd80/10282011172D

 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> (961)
2142

>  <Formula> (961)
C8H11NO3

>  <MolWeight> (961)
169.17784

>  <Cat> (961)
S3980

>  <Name> (961)
Pyridoxine

>  <Synonyms> (961)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (961)
Others

>  <Form> (961)
free base

>  <CAS> (961)
65-23-6

>  <URL> (961)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/10282011172D

 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> (962)
2155

>  <Formula> (962)
C10H12O4

>  <MolWeight> (962)
196.19988

>  <Cat> (962)
S3993

>  <Name> (962)
Ethyl Vanillate

>  <Synonyms> (962)
Bourbonal, Ethylprotal

>  <Target> (962)
Others

>  <Form> (962)
free base

>  <CAS> (962)
617-05-0

>  <URL> (962)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/10282011172D

 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> (963)
2158

>  <Formula> (963)
C8H14O2S2

>  <MolWeight> (963)
206.32556

>  <Cat> (963)
S3996

>  <Name> (963)
Thioctic acid

>  <Synonyms> (963)
DL-¦Á-Lipoic Acid

>  <Target> (963)
Others

>  <Form> (963)
free base

>  <CAS> (963)
1077-28-7

>  <URL> (963)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/10282011172D

 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> (964)
2160

>  <Formula> (964)
C8H14O2S2

>  <MolWeight> (964)
206.32556

>  <Cat> (964)
S3998

>  <Name> (964)
(+)-¦Á-Lipoic acid

>  <Synonyms> (964)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (964)
Others

>  <Form> (964)
free base

>  <CAS> (964)
1200-22-2

>  <URL> (964)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/10282011172D

 51 55  0  0  0  0  0  0  0  0999 V2000
   11.6416    9.7408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2495    9.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5946    6.9494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898    8.1644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3488    9.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    8.6239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2150    7.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556   10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   11.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   12.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   13.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   12.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   13.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   12.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   10.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   11.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   14.9253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   15.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7053    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    5.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    4.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3461    4.5373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9182    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1960    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5593    5.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1329    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403    3.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5064    7.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0294    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005    9.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7373   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3458    9.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3357    8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9948   11.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756   11.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0905   13.1497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6938   13.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4872   13.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1862   14.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9674   15.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5707   15.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 13 20  1  0  0  0  0
 17 22  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  6  0  0  0
 25 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  2  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
  4 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3 38  2  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  1  1  0  0  0  0
  1 41  1  6  0  0  0
 40 42  1  1  0  0  0
 42 43  2  0  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <Mol_ID> (965)
2167

>  <Formula> (965)
C35H46ClN5O9S

>  <MolWeight> (965)
748.28584

>  <Cat> (965)
S4935

>  <Name> (965)
Asunaprevir

>  <Synonyms> (965)
BMS-650032

>  <Target> (965)
hepatitis C virus enzyme serine protease NS

>  <Form> (965)
free base

>  <CAS> (965)
630420-16-5

>  <URL> (965)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/10282011172D

 55 61  0  0  0  0  0  0  0  0999 V2000
   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5778   10.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4731   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   13.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   14.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7519    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870   17.1310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   18.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   15.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3745   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9737   17.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730   19.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4449    8.0757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9560   16.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575   11.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  1  0  0  0
  5 22  2  0  0  0  0
  2 23  2  0  0  0  0
  1 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 41  1  0  0  0  0
 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
 45 46  1  0  0  0  0
 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (966)
2169

>  <Formula> (966)
C38H47N5O7S2

>  <MolWeight> (966)
749.93908

>  <Cat> (966)
S5015

>  <Name> (966)
TMC-435, TMC-435350

>  <Synonyms> (966)
TMC-435, TMC-435350

>  <Target> (966)
HCV NS3/4A protease

>  <Form> (966)
free base

>  <CAS> (966)
923604-59-5

>  <URL> (966)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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    4.9000    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (967)
2170

>  <Formula> (967)
C16H12O6

>  <MolWeight> (967)
300.26288

>  <Cat> (967)
S3879

>  <Name> (967)
kaempferide

>  <Synonyms> (967)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (967)
Others

>  <Form> (967)
free base

>  <CAS> (967)
491-54-3
491-54-3

>  <URL> (967)
http://selleckchem.com/products/kaempferide.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/10282011172D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.9322    7.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0428    6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1961    7.2883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7975    8.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3978    8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4202    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    3.5015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6227    2.1015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8257    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0415    3.4869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0702    6.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.5676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2591    4.1732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5806    3.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    4.8471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6057    5.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6161    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    6.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    7.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276    4.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091    0.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5163    6.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7726    5.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054    7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8215    7.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124    4.8314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 22  1  1  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  6  0  0  0
  2  3  1  0  0  0  0
  3 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  1  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  6  0  0  0
 12 13  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  1  0  0  0
 15 27  1  1  0  0  0
 15 19  1  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (968)
2173

>  <Formula> (968)
C30H50O5

>  <MolWeight> (968)
490.715

>  <Cat> (968)
S4981

>  <Name> (968)
Cyclogalegenol

>  <Synonyms> (968)
Astramembrangenin, Cyclosieversigenin

>  <Target> (968)
Telomerase

>  <CAS> (968)
78574-94-4

>  <URL> (968)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/10282011172D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   14.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   21.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   14.7113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8571   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   13.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   16.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   12.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   13.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (969)
2175

>  <Formula> (969)
C48H78O20

>  <MolWeight> (969)
975.12092

>  <Cat> (969)
S3843

>  <Name> (969)
Madecassoside

>  <Synonyms> (969)
Asiaticoside A

>  <Target> (969)
Others

>  <Form> (969)
free base
free base
free bas

>  <CAS> (969)
34540-22-2

>  <URL> (969)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/10282011172D

 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> (970)
2181

>  <Formula> (970)
C10H14O2

>  <MolWeight> (970)
166.21696

>  <Cat> (970)
S4990

>  <Name> (970)
TBHQ

>  <Synonyms> (970)
Tert-butylhydroquinone

>  <Target> (970)
Nrf2

>  <Form> (970)
free base

>  <CAS> (970)
1948-33-0

>  <URL> (970)
http://selleckchem.com/products/tbhq.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (971)
2193

>  <Formula> (971)
C9H13N3O

>  <MolWeight> (971)
179.21902

>  <Cat> (971)
S4856

>  <Name> (971)
Iproniazid

>  <Synonyms> (971)
Marsilid, Iprazid

>  <Target> (971)
MAO

>  <Form> (971)
free base

>  <CAS> (971)
54-92-2

>  <URL> (971)
http://selleckchem.com/products/Iproniazid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/10282011172D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (972)
2196

>  <Formula> (972)
C23H38O

>  <MolWeight> (972)
330.54722

>  <Cat> (972)
S5006

>  <Name> (972)
Teprenone

>  <Synonyms> (972)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (972)
Others

>  <CAS> (972)
6809-52-5

>  <URL> (972)
http://selleckchem.com/products/teprenone.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/10282011172D

 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> (973)
2200

>  <Formula> (973)
C21H27Cl3N2O3

>  <MolWeight> (973)
461.80968

>  <Cat> (973)
S4849

>  <Name> (973)
Levocetirizine Dihydrochloride

>  <Synonyms> (973)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (973)
Histamine Receptor

>  <Form> (973)
dihydrochloride 

>  <CAS> (973)
130018-87-0

>  <URL> (973)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/10282011172D

 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> (974)
2203

>  <Formula> (974)
C8H8O3

>  <MolWeight> (974)
152.14732

>  <Cat> (974)
S4863

>  <Name> (974)
4-Hydroxyphenylacetic acid

>  <Synonyms> (974)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (974)
Others

>  <Form> (974)
free base

>  <CAS> (974)
156-38-7

>  <URL> (974)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4940 Maltol.cdx
csChFnd80/10282011172D

  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> (975)
2210

>  <Formula> (975)
C6H6O3

>  <MolWeight> (975)
126.11004

>  <Cat> (975)
S4940

>  <Name> (975)
Maltol

>  <Synonyms> (975)
Larixinic acid, Palatone, Veltol

>  <Target> (975)
Others

>  <CAS> (975)
118-71-8

>  <URL> (975)
http://selleckchem.com/products/maltol.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (976)
2211

>  <Formula> (976)
C8H8O3

>  <MolWeight> (976)
152.14732

>  <Cat> (976)
s4943

>  <Name> (976)
Isovanillin

>  <Synonyms> (976)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (976)
Others

>  <Form> (976)
free base

>  <CAS> (976)
621-59-0

>  <URL> (976)
http://selleckchem.com/products/lsovanillin.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/10282011172D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (977)
2216

>  <Formula> (977)
C32H40O8

>  <MolWeight> (977)
552.6552

>  <Cat> (977)
S3832

>  <Name> (977)
Euphorbiasteroid

>  <Synonyms> (977)
Euphorbia factor L1

>  <Target> (977)
Others

>  <Form> (977)
free base

>  <CAS> (977)
28649-59-4

>  <URL> (977)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/10282011172D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (978)
2221

>  <Formula> (978)
C19H30O5

>  <MolWeight> (978)
338.4385

>  <Cat> (978)
S4831

>  <Name> (978)
Piperonyl butoxide

>  <Synonyms> (978)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (978)
Others

>  <CAS> (978)
18693

>  <URL> (978)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  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
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  7  9  2  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (979)
2222

>  <Formula> (979)
C15H15NO3

>  <MolWeight> (979)
257.2845

>  <Cat> (979)
S4832

>  <Name> (979)
Tolmetin

>  <Synonyms> (979)
Tolectin

>  <Target> (979)
Immunology & Inflammation related

>  <Form> (979)
free base

>  <CAS> (979)
26171-23-3

>  <URL> (979)
http://selleckchem.com/products/tolmetin.html

$$$$
S4835 Aceclofenac.cdx
csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  2  0  0  0  0
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  6 10  2  0  0  0  0
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  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
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 17 20  2  0  0  0  0
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 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (980)
2223

>  <Formula> (980)
C16H13Cl2NO4

>  <MolWeight> (980)
354.18472

>  <Cat> (980)
S4835

>  <Name> (980)
Aceclofenac

>  <Synonyms> (980)
Preservex, Airtal

>  <Target> (980)
Immunology & Inflammation related

>  <Form> (980)
free base

>  <CAS> (980)
89796-99-6

>  <URL> (980)
http://selleckchem.com/products/aceclofenac.html

$$$$
S4938 Cedrol.cdx
csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  6  8  1  0  0  0  0
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M  END
>  <Mol_ID> (981)
2241

>  <Formula> (981)
C15H26O

>  <MolWeight> (981)
222.36634

>  <Cat> (981)
S4938

>  <Name> (981)
Cedrol

>  <Synonyms> (981)
N/A

>  <Target> (981)
P450 (e.g. CYP17)

>  <Form> (981)
free base

>  <CAS> (981)
77-53-2

>  <URL> (981)
http://selleckchem.com/products/cedrol.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/10282011172D

 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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    7.2779    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4232    1.4133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511    1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    7.7290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  9  1  6  0  0  0
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  5 11  1  0  0  0  0
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 10 15  1  0  0  0  0
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 11 17  1  6  0  0  0
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 15 21  1  1  0  0  0
 16 22  1  1  0  0  0
 16 20  1  0  0  0  0
 20 23  1  1  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (982)
2249

>  <Formula> (982)
C12H22O12

>  <MolWeight> (982)
358.29588

>  <Cat> (982)
S4964

>  <Name> (982)
Lactobionic acid

>  <Synonyms> (982)
Galactosylgluconic acid

>  <Target> (982)
Others

>  <CAS> (982)
96-82-2

>  <URL> (982)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (983)
2251

>  <Formula> (983)
C10H8O4

>  <MolWeight> (983)
192.16812

>  <Cat> (983)
S4966

>  <Name> (983)
4-Methylesculetin

>  <Synonyms> (983)
N/A

>  <Target> (983)
Immunology & Inflammation related

>  <Form> (983)
free base

>  <CAS> (983)
529-84-0

>  <URL> (983)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/10282011172D

 45 49  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (984)
2254

>  <Formula> (984)
C34H38N3O7P

>  <MolWeight> (984)
631.655181

>  <Cat> (984)
S4977

>  <Name> (984)
Efonidipine

>  <Synonyms> (984)
NZ-105

>  <Target> (984)
Calcium Channel

>  <Form> (984)
free base

>  <CAS> (984)
111011-63-3

>  <URL> (984)
http://selleckchem.com/products/efonidipine.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/10282011172D

 22 23  0  0  0  0  0  0  0  0999 V2000
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  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> (985)
2255

>  <Formula> (985)
C13H6Cl5NO3

>  <MolWeight> (985)
401.45664

>  <Cat> (985)
S5017

>  <Name> (985)
Oxyclozanide

>  <Synonyms> (985)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (985)
Anti-infection

>  <Form> (985)
free base

>  <CAS> (985)
2277-92-1

>  <URL> (985)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S5019 Indobufen.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.5792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8793    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (986)
2256

>  <Formula> (986)
C18H17NO3

>  <MolWeight> (986)
295.33248

>  <Cat> (986)
S5019

>  <Name> (986)
Indobufen

>  <Synonyms> (986)
Ibustrin, K 3920

>  <Target> (986)
Others

>  <Form> (986)
free base

>  <CAS> (986)
63610-08-2

>  <URL> (986)
http://selleckchem.com/products/indobufen.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/10282011172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (987)
2261

>  <Formula> (987)
C18H27NO3

>  <MolWeight> (987)
305.41188

>  <Cat> (987)
S1990

>  <Name> (987)
Capsaicin

>  <Synonyms> (987)
Qutenza, Vanilloid

>  <Target> (987)
Others

>  <CAS> (987)
404-86-4

>  <URL> (987)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/10282011172D

 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> (988)
2262

>  <Formula> (988)
C19H18N6O6

>  <MolWeight> (988)
426.38282

>  <Cat> (988)
S4866

>  <Name> (988)
Nicarbazin

>  <Synonyms> (988)
N/A

>  <Target> (988)
Anti-infection

>  <Form> (988)
salt

>  <CAS> (988)
330-95-0

>  <URL> (988)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/10282011172D

 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> (989)
2263

>  <Formula> (989)
C15H12O2

>  <MolWeight> (989)
224.25458

>  <Cat> (989)
S4937

>  <Name> (989)
4'-Hydroxychalcone

>  <Synonyms> (989)
P-Cinnamoylphenol

>  <Target> (989)
Others

>  <Form> (989)
free base

>  <CAS> (989)
2657-25-2

>  <URL> (989)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
Sodium valproate.cdx
csChFnd80/10282011172D

 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> (990)
2268

>  <Formula> (990)
C8H15NaO2

>  <MolWeight> (990)
166.19327

>  <Cat> (990)
S1168

>  <Name> (990)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (990)
N/A 

>  <Target> (990)
GABA Receptor, HDAC

>  <CAS> (990)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (990)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (991)
2271

>  <Formula> (991)
C47H80O18

>  <MolWeight> (991)
933.1273

>  <Cat> (991)
S3785

>  <Name> (991)
Notoginsenoside R1

>  <Synonyms> (991)
Sanchinoside R1

>  <Target> (991)
Others

>  <Form> (991)
free base

>  <CAS> (991)
80418-24-2

>  <URL> (991)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (992)
2272

>  <Formula> (992)
C7H6O3

>  <MolWeight> (992)
138.12074

>  <Cat> (992)
S3952

>  <Name> (992)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (992)
protocatechuic aldehyde

>  <Target> (992)
Others

>  <Form> (992)
free base

>  <CAS> (992)
139-85-5

>  <URL> (992)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (993)
2274

>  <Formula> (993)
C9H10O4

>  <MolWeight> (993)
182.1733

>  <Cat> (993)
S3969

>  <Name> (993)
Veratric acid

>  <Synonyms> (993)
3,4-Dimethoxybenzoic acid

>  <Target> (993)
Immunology & Inflammation related

>  <Form> (993)
free base

>  <CAS> (993)
34152

>  <URL> (993)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/10282011172D

 35 39  0  0  0  0  0  0  0  0999 V2000
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 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (994)
2275

>  <Formula> (994)
C25H32N2O6

>  <MolWeight> (994)
456.53138

>  <Cat> (994)
S3970

>  <Name> (994)
Vindoline

>  <Synonyms> (994)
N/A

>  <Target> (994)
Microtubule Associated

>  <Form> (994)
free base

>  <CAS> (994)
2182-14-1

>  <URL> (994)
http://selleckchem.com/products/vindoline.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/10282011172D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (995)
2285

>  <Formula> (995)
C19H19ClN6O4S3

>  <MolWeight> (995)
527.03996

>  <Cat> (995)
S1154

>  <Name> (995)
SNS-314 Mesylate

>  <Synonyms> (995)
N/A

>  <Target> (995)
Aurora Kinase

>  <Form> (995)
Mesylate

>  <CAS> (995)
1146618-41-8

>  <URL> (995)
http://www.selleckchem.com/products/SNS-314.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5000    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
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (996)
2286

>  <Formula> (996)
C18H21N5O2

>  <MolWeight> (996)
339.39164

>  <Cat> (996)
S2868

>  <Name> (996)
Alogliptin£¨SYR-322£©

>  <Synonyms> (996)
N/A

>  <Target> (996)
DPP-4

>  <Form> (996)
Free Base

>  <CAS> (996)
850649-61-5

>  <URL> (996)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10282011172D

 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
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (997)
2288

>  <Formula> (997)
C15H14O6

>  <MolWeight> (997)
290.26806

>  <Cat> (997)
S4722

>  <Name> (997)
(+)-Catechin

>  <Synonyms> (997)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <CAS> (997)
154-23-4

>  <URL> (997)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/10282011172D

 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
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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  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  2  0  0  0  0
  9 13  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 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> (998)
2289

>  <Formula> (998)
C21H18O12

>  <MolWeight> (998)
462.36042

>  <Cat> (998)
S3810

>  <Name> (998)
Scutellarin

>  <Synonyms> (998)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (998)
Others

>  <Form> (998)
free base

>  <CAS> (998)
27740-01-8

>  <URL> (998)
http://www.selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/10282011172D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    3.9930    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  1  0  0  0
  4  5  2  0  0  0  0
  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
  1  8  1  6  0  0  0
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  1 10  1  0  0  0  0
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A   14
;
M  END
>  <Mol_ID> (999)
2291

>  <Formula> (999)
C5H6ClNO5RRu

>  <MolWeight> (999)
296.62784

>  <Cat> (999)
S7448

>  <Name> (999)
CORM-3

>  <Synonyms> (999)
N/A

>  <Target> (999)
Immunology & Inflammation related

>  <Form> (999)
Complex

>  <CAS> (999)
475473-26-8

>  <URL> (999)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,000)
2293

>  <Formula> (1,000)
C22H24BrFN4O2

>  <MolWeight> (1,000)
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S1046

>  <Name> (1,000)
Vandetanib (ZD6474)

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
VEGFR

>  <Form> (1,000)
Free Base

>  <CAS> (1,000)
443913-73-3

>  <URL> (1,000)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,001)
2297

>  <Formula> (1,001)
C21H46NO4P

>  <MolWeight> (1,001)
407.568001

>  <Cat> (1,001)
S3056

>  <Name> (1,001)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Akt

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
58066-85-6

>  <URL> (1,001)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,002)
2298

>  <Formula> (1,002)
C7H16ClN5O4

>  <MolWeight> (1,002)
269.68604

>  <Cat> (1,002)
S2877

>  <Name> (1,002)
L-NAME HCl

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
NOS

>  <Form> (1,002)
Hydrochloride

>  <CAS> (1,002)
51298-62-5

>  <URL> (1,002)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Ambroxol HCl.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,003)
2299

>  <Formula> (1,003)
C13H19Br2ClN2O

>  <MolWeight> (1,003)
414.56376

>  <Cat> (1,003)
S3064

>  <Name> (1,003)
Ambroxol HCl

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Sodium Channel

>  <Form> (1,003)
Hydrochloride

>  <CAS> (1,003)
23828-92-4

>  <URL> (1,003)
http://www.selleckchem.com/products/ambroxol-hcl.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,004)
2300

>  <Formula> (1,004)
C18H21N5O2

>  <MolWeight> (1,004)
339.39164

>  <Cat> (1,004)
S5365

>  <Name> (1,004)
Alogliptin

>  <CAS> (1,004)
850649-61-5

$$$$
NU7026.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,005)
2302

>  <Formula> (1,005)
C17H15NO3

>  <MolWeight> (1,005)
281.3059

>  <Cat> (1,005)
S2893

>  <Name> (1,005)
NU7026

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
DNA-PK

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
154447-35-5

>  <URL> (1,005)
http://www.selleckchem.com/products/nu7026.html

$$$$
Prazosin hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,006)
2306

>  <Formula> (1,006)
C19H22ClN5O4

>  <MolWeight> (1,006)
419.86208

>  <Cat> (1,006)
S1424

>  <Name> (1,006)
Prazosin HCl

>  <Synonyms> (1,006)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,006)
Others

>  <Form> (1,006)
Hydrochloride

>  <CAS> (1,006)
19237-84-4

>  <URL> (1,006)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

$$$$
Vinpocetine.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,007)
2311

>  <Formula> (1,007)
C22H26N2O2

>  <MolWeight> (1,007)
350.45404

>  <Cat> (1,007)
S2110

>  <Name> (1,007)
Vinpocetine (Cavinton)

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Sodium Channel

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
42971-09-5

>  <URL> (1,007)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,008)
2317

>  <Formula> (1,008)
C11H6F3NO2S

>  <MolWeight> (1,008)
273.2310496

>  <Cat> (1,008)
S8005

>  <Name> (1,008)
SMI-4a

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Pim

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
438190-29-5

>  <URL> (1,008)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,009)
2318

>  <Formula> (1,009)
C18H16N4O3S

>  <MolWeight> (1,009)
368.40964

>  <Cat> (1,009)
S8007

>  <Name> (1,009)
VE-821

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
ATM/ATR

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
1232410-49-9

>  <URL> (1,009)
http://www.selleckchem.com/products/ve-821.html

$$$$
GSK2636771.cdx
csChFnd80/10282011172D

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M  END
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N/A

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PI3K

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1372540-25-4

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ACY-1215.cdx
csChFnd80/10282011172D

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 14  8  1  0  0  0  0
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2322

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ACY-1215

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HDAC

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>  <CAS> (1,011)
1316214-52-4

>  <URL> (1,011)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

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PQ 401.cdx
csChFnd80/10282011172D

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  2  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
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2323

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C18H16ClN3O2

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341.79154

>  <Cat> (1,012)
S8003

>  <Name> (1,012)
PQ 401

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
IGF-1R

>  <Form> (1,012)
Free Base

>  <CAS> (1,012)
196868-63-0

>  <URL> (1,012)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/10282011172D

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 20 23  1  0  0  0  0
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M  END
>  <Mol_ID> (1,013)
2324

>  <Formula> (1,013)
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369.48052

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>  <Target> (1,013)
p53

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380315-80-0

>  <URL> (1,013)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
GW 0742.cdx
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4311-88-0

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1257044-40-8

>  <URL> (1,020)
http://www.selleckchem.com/products/abt-199.html

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$$$$
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Proteasome

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935888-69-0

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(+)-JQ1

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BET

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>  <CAS> (1,023)
1268524-70-4

>  <URL> (1,023)
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GSK J4 HCl

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N/A

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Histone Demethylase

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1373423-53-0(free base)

>  <URL> (1,024)
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STAT

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19983-44-9

>  <URL> (1,025)
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M  END
>  <Mol_ID> (1,026)
2357

>  <Formula> (1,026)
C14H14ClN3O2S

>  <MolWeight> (1,026)
323.79786

>  <Cat> (1,026)
S8029

>  <Name> (1,026)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
PPAR

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
50892-23-4

>  <URL> (1,026)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Butein.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,027)
2361

>  <Formula> (1,027)
C15H12O5

>  <MolWeight> (1,027)
272.25278

>  <Cat> (1,027)
S8036

>  <Name> (1,027)
Butein

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
EGFR

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
487-52-5

>  <URL> (1,027)
https://www.selleckchem.com/products/butein.html

$$$$
Zebularine.cdx
csChFnd80/10282011172D

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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,028)
2367

>  <Formula> (1,028)
C9H12N2O5

>  <MolWeight> (1,028)
228.20198

>  <Cat> (1,028)
S7113

>  <Name> (1,028)
Zebularine

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
DNA Methyltransferase

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
654065

>  <URL> (1,028)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,029)
2368

>  <Formula> (1,029)
C15H12ClF3N2O3S

>  <MolWeight> (1,029)
392.7805896

>  <Cat> (1,029)
S8025

>  <Name> (1,029)
GSK3787

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
PPAR

>  <Form> (1,029)
Free Base

>  <CAS> (1,029)
188591-46-0

>  <URL> (1,029)
https://www.selleckchem.com/products/gsk3787.html

$$$$
GDC-0349.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,030)
2370

>  <Formula> (1,030)
C24H32N6O3

>  <MolWeight> (1,030)
452.54928

>  <Cat> (1,030)
S8040

>  <Name> (1,030)
GDC-0349

>  <Synonyms> (1,030)
RG7603

>  <Target> (1,030)
mTOR

>  <Form> (1,030)
Free Base

>  <CAS> (1,030)
1207360-89-1

>  <URL> (1,030)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,031)
2371

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C22H22FN3O3

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S7029

>  <Name> (1,031)
AZD2461

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N/A

>  <Target> (1,031)
PARP

>  <Form> (1,031)
Free Base

>  <CAS> (1,031)
1174043-16-3

>  <URL> (1,031)
https://www.selleckchem.com/products/azd2461.html

$$$$
untitled.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,032)
2376

>  <Formula> (1,032)
C21H16N6O2S2

>  <MolWeight> (1,032)
448.52074

>  <Cat> (1,032)
S1118

>  <Name> (1,032)
XL147 analogue

>  <Synonyms> (1,032)
SAR245408

>  <Target> (1,032)
PI3K 

>  <Form> (1,032)
Free Base

>  <CAS> (1,032)
956958-53-5

>  <URL> (1,032)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,033)
2377

>  <Formula> (1,033)
C22H24ClN3O4

>  <MolWeight> (1,033)
429.89666

>  <Cat> (1,033)
S1023

>  <Name> (1,033)
Erlotinib(OSI-744)

>  <Synonyms> (1,033)
(CP358774, NSC 718781) HCl

>  <Target> (1,033)
EGFR

>  <Form> (1,033)
Hydrochloride

>  <CAS> (1,033)
183319-69-9

>  <URL> (1,033)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (1,034)
2378

>  <Formula> (1,034)
C20H19N5Na2O6

>  <MolWeight> (1,034)
471.3743

>  <Cat> (1,034)
S1135

>  <Name> (1,034)
Pemetrexed

>  <Synonyms> (1,034)
LY-231514

>  <Target> (1,034)
DHFR, DNA/RNA Synthesis

>  <Form> (1,034)
Disodium salt

>  <CAS> (1,034)
150399-23-8

>  <URL> (1,034)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,035)
2379

>  <Formula> (1,035)
C9H12ClF2N3O4

>  <MolWeight> (1,035)
299.6590864

>  <Cat> (1,035)
S1149

>  <Name> (1,035)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,035)
Gemzar

>  <Target> (1,035)
DNA/RNA Synthesis

>  <Form> (1,035)
Hydrochloride

>  <CAS> (1,035)
122111-03-9

>  <URL> (1,035)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,036)
2380

>  <Formula> (1,036)
C16H15BrClN5O4S

>  <MolWeight> (1,036)
488.7434

>  <Cat> (1,036)
S1205

>  <Name> (1,036)
PIK-75 

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
PI3K, DNA-PK

>  <Form> (1,036)
Hydrochloride

>  <CAS> (1,036)
372196-77-5

>  <URL> (1,036)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,037)
2381

>  <Formula> (1,037)
C14H16N4

>  <MolWeight> (1,037)
240.30364

>  <Cat> (1,037)
S1211

>  <Name> (1,037)
Imiquimod

>  <Synonyms> (1,037)
Aldara

>  <Target> (1,037)
Immunology & Inflammation related

>  <Form> (1,037)
Free Base

>  <CAS> (1,037)
99011-02-6

>  <URL> (1,037)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/10282011172D

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 87 90  1  0  0  0  0
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 99100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 25 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,038)
2382

>  <Formula> (1,038)
C55H85N17O25S4

>  <MolWeight> (1,038)
1512.6223

>  <Cat> (1,038)
S1214

>  <Name> (1,038)
Bleomycin sulfate

>  <Synonyms> (1,038)
Blenoxane

>  <Target> (1,038)
DNA/RNA Synthesis

>  <Form> (1,038)
Sulfate

>  <CAS> (1,038)
9041-93-4

>  <URL> (1,038)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/10282011172D

 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
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,039)
2383

>  <Formula> (1,039)
C6H12N2O4Pt

>  <MolWeight> (1,039)
371.24848

>  <Cat> (1,039)
S1215

>  <Name> (1,039)
Carboplatin

>  <Synonyms> (1,039)
Paraplatin

>  <Target> (1,039)
DNA/RNA Synthesis

>  <Form> (1,039)
Free Base

>  <CAS> (1,039)
41575-94-4

>  <URL> (1,039)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/10282011172D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,040)
2384

>  <Formula> (1,040)
C8H14N2O4Pt

>  <MolWeight> (1,040)
397.28576

>  <Cat> (1,040)
S1224

>  <Name> (1,040)
Oxaliplatin (Eloxatin)

>  <Synonyms> (1,040)
Eloxatin

>  <Target> (1,040)
DNA/RNA Synthesis 

>  <Form> (1,040)
Free Base

>  <CAS> (1,040)
61825-94-3

>  <URL> (1,040)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/10282011172D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
2385

>  <Formula> (1,041)
C25H52NO4P

>  <MolWeight> (1,041)
461.658441

>  <Cat> (1,041)
S1037

>  <Name> (1,041)
Perifosine (KRX-0401)

>  <Synonyms> (1,041)
NSC639966

>  <Target> (1,041)
Akt

>  <Form> (1,041)
Free Base

>  <CAS> (1,041)
157716-52-4

>  <URL> (1,041)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/10282011172D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
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 22 13  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
2386

>  <Formula> (1,042)
C20H16N2O4

>  <MolWeight> (1,042)
348.35204

>  <Cat> (1,042)
S1288

>  <Name> (1,042)
Camptothecin

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Topoisomerase

>  <Form> (1,042)
Free Base

>  <CAS> (1,042)
2114454

>  <URL> (1,042)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
D-glutamine.cdx
csChFnd80/10282011172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (1,043)
2388

>  <Formula> (1,043)
C5H10N2O3

>  <MolWeight> (1,043)
146.1445

>  <Cat> (1,043)
S1893

>  <Name> (1,043)
D-glutamine

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
GluR

>  <Form> (1,043)
Free Base

>  <CAS> (1,043)
5959-95-5

>  <URL> (1,043)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Ellagic acid.cdx
csChFnd80/10282011172D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,044)
2392

>  <Formula> (1,044)
C14H6O8

>  <MolWeight> (1,044)
302.19264

>  <Cat> (1,044)
S1327

>  <Name> (1,044)
Ellagic acid

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Topoisomerases

>  <Form> (1,044)
Free Base

>  <CAS> (1,044)
476-66-4

>  <URL> (1,044)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/10282011172D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
2396

>  <Formula> (1,045)
C26H28Cl2N4O4

>  <MolWeight> (1,045)
531.43092

>  <Cat> (1,045)
S1353

>  <Name> (1,045)
Ketoconazole

>  <Synonyms> (1,045)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,045)
P450

>  <Form> (1,045)
Free Base

>  <CAS> (1,045)
65277-42-1

>  <URL> (1,045)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/10282011172D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,046)
2397

>  <Formula> (1,046)
C18H11N3O2S

>  <MolWeight> (1,046)
333.36384

>  <Cat> (1,046)
S1360

>  <Name> (1,046)
GSK1059615

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
PI3K, mTOR

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
958852-01-2

>  <URL> (1,046)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/10282011172D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
2399

>  <Formula> (1,047)
C10H17ClN2O4S3

>  <MolWeight> (1,047)
360.90098

>  <Cat> (1,047)
S1375

>  <Name> (1,047)
Dorzolamide HCL

>  <Synonyms> (1,047)
Trusopt, Cosopt

>  <Target> (1,047)
Carbonic Anhydrase

>  <Form> (1,047)
Hydrochloride

>  <CAS> (1,047)
130693-82-2

>  <URL> (1,047)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
Mizoribine.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,048)
2400

>  <Formula> (1,048)
C9H13N3O6

>  <MolWeight> (1,048)
259.21602

>  <Cat> (1,048)
S1384

>  <Name> (1,048)
Mizoribine (Bredinin)

>  <Synonyms> (1,048)
HE 69

>  <Target> (1,048)
DNA/RNA Synthesis

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
50924-49-7

>  <URL> (1,048)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Marbofloxacin.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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> (1,049)
2404

>  <Formula> (1,049)
C17H19FN4O4

>  <MolWeight> (1,049)
362.3555632

>  <Cat> (1,049)
S1464

>  <Name> (1,049)
Marbofloxacin

>  <Synonyms> (1,049)
Marbocyl, Zeniquin

>  <Target> (1,049)
Topoisomerase

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
115550-35-1

>  <URL> (1,049)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
LY2228820.cdx
csChFnd80/10282011172D

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 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,050)
2405

>  <Formula> (1,050)
C26H37FN6O6S2

>  <MolWeight> (1,050)
612.7369832

>  <Cat> (1,050)
S1494

>  <Name> (1,050)
LY2228820

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
p38 MAPK

>  <Form> (1,050)
Dimesylate

>  <CAS> (1,050)
862507-23-1

>  <URL> (1,050)
http://www.selleckchem.com/products/LY2228820.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
2408

>  <Formula> (1,051)
C16H18FN3O3

>  <MolWeight> (1,051)
319.3308232

>  <Cat> (1,051)
S1509

>  <Name> (1,051)
Norfloxacin (Norxacin)

>  <Synonyms> (1,051)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (1,051)
Others

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
70458-96-7

>  <URL> (1,051)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,052)
2409

>  <Formula> (1,052)
C8H14N3O6P

>  <MolWeight> (1,052)
279.187021

>  <Cat> (1,052)
S1516

>  <Name> (1,052)
Cidofovir (Vistide)

>  <Synonyms> (1,052)
Vistide

>  <Target> (1,052)
Others

>  <Form> (1,052)
Free Base

>  <CAS> (1,052)
113852-37-2

>  <URL> (1,052)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/10282011172D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,053)
2410

>  <Formula> (1,053)
C19H32N2O4

>  <MolWeight> (1,053)
352.46838

>  <Cat> (1,053)
S1518

>  <Name> (1,053)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,053)
NeoProfen

>  <Target> (1,053)
COX

>  <Form> (1,053)
Lysine

>  <CAS> (1,053)
57469-77-9

>  <URL> (1,053)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/10282011172D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  1 10  1  0  0  0  0
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  6 20  1  0  0  0  0
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M  END
>  <Mol_ID> (1,054)
2411

>  <Formula> (1,054)
C23H25ClN8OS

>  <MolWeight> (1,054)
497.0156

>  <Cat> (1,054)
S1519

>  <Name> (1,054)
CCT129202

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Aurora Kinase

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
942947-93-5

>  <URL> (1,054)
http://www.selleckchem.com/products/CCT129202.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,055)
2419

>  <Formula> (1,055)
C9H13N3O5

>  <MolWeight> (1,055)
243.21662

>  <Cat> (1,055)
S1648

>  <Name> (1,055)
Cytarabine

>  <Synonyms> (1,055)
N/A 

>  <Target> (1,055)
Others

>  <Form> (1,055)
Free Base

>  <CAS> (1,055)
147-94-4

>  <URL> (1,055)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/10282011172D

  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
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    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,056)
2426

>  <Formula> (1,056)
C4H7NaO2

>  <MolWeight> (1,056)
110.08695

>  <Cat> (1,056)
S1999

>  <Name> (1,056)
Sodium butyrate

>  <Synonyms> (1,056)
Butyric acid sodium salt

>  <Target> (1,056)
HDAC

>  <Form> (1,056)
Sodium Salt

>  <CAS> (1,056)
156-54-7

>  <URL> (1,056)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Taurine.cdx
csChFnd80/10282011172D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,057)
2428

>  <Formula> (1,057)
C2H7NO3S

>  <MolWeight> (1,057)
125.14688

>  <Cat> (1,057)
S2008

>  <Name> (1,057)
Taurine

>  <Synonyms> (1,057)
2-Aminoethanesulfonic acid

>  <Target> (1,057)
Others

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
107-35-7

>  <URL> (1,057)
http://www.selleckchem.com/products/Taurine.html

$$$$
Fudosteine.cdx
csChFnd80/10282011172D

 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
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    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
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  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
2430

>  <Formula> (1,058)
C6H13NO3S

>  <MolWeight> (1,058)
179.23732

>  <Cat> (1,058)
S2129

>  <Name> (1,058)
Fudosteine

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Others

>  <Form> (1,058)
Free Base

>  <CAS> (1,058)
13189-98-5

>  <URL> (1,058)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/10282011172D

 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
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    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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,059)
2435

>  <Formula> (1,059)
C15H18N2O

>  <MolWeight> (1,059)
242.31622

>  <Cat> (1,059)
S2251

>  <Name> (1,059)
(-)-Huperzine A (HupA)

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
AChR & GluR

>  <Form> (1,059)
Free Base

>  <CAS> (1,059)
102518-79-6

>  <URL> (1,059)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Donepezil HCl.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
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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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
2437

>  <Formula> (1,060)
C24H30ClNO3

>  <MolWeight> (1,060)
415.9529

>  <Cat> (1,060)
S2462

>  <Name> (1,060)
Donepezil HCl (Aricept)

>  <Synonyms> (1,060)
N/A 

>  <Target> (1,060)
AChR

>  <Form> (1,060)
Hydrochloride

>  <CAS> (1,060)
120011-70-3

>  <URL> (1,060)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

$$$$
Itraconazole.cdx
csChFnd80/10282011172D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
2438

>  <Formula> (1,061)
C35H38Cl2N8O4

>  <MolWeight> (1,061)
705.63342

>  <Cat> (1,061)
S2476

>  <Name> (1,061)
Itraconazole (Sporanox)

>  <Synonyms> (1,061)
Sporanox

>  <Target> (1,061)
P450 (e.g. CYP17)

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
84625-61-6

>  <URL> (1,061)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Salbutamol sulfate.cdx
csChFnd80/10282011172D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
2440

>  <Formula> (1,062)
C13H23NO7S

>  <MolWeight> (1,062)
337.38922

>  <Cat> (1,062)
S2507

>  <Name> (1,062)
Salbutamol sulfate (Albuterol)

>  <Synonyms> (1,062)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,062)
Adrenergic Receptor

>  <Form> (1,062)
Sulfate

>  <CAS> (1,062)
51022-70-9

>  <URL> (1,062)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

$$$$
Nxy-059.cdx
csChFnd80/10282011172D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    6.2927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1720    3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1435    3.9093    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,063)
2444

>  <Formula> (1,063)
C11H13NNa2O7S2

>  <MolWeight> (1,063)
381.33296

>  <Cat> (1,063)
S6002

>  <Name> (1,063)
NXY-059 (Disufenton sodium)

>  <Synonyms> (1,063)
Cerovive, Disufenton Sodium

>  <Target> (1,063)
Others

>  <Form> (1,063)
Disodium salt

>  <CAS> (1,063)
168021-79-2

>  <URL> (1,063)
http://www.selleckchem.com/products/NXY-059.html

$$$$
untitled.cdx
csChFnd80/10282011172D

 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
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    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
2455

>  <Formula> (1,068)
C25H19NO3S

>  <MolWeight> (1,068)
413.48826

>  <Cat> (1,068)
S2638

>  <Name> (1,068)
NU7441(KU-57788)

>  <Synonyms> (1,068)
N/A 

>  <Target> (1,068)
DNA-PK, PI3K

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
503468-95-9 

>  <URL> (1,068)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/10282011172D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    4.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    8.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    7.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    6.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    5.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  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
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
2456

>  <Formula> (1,069)
C15H18BrN7

>  <MolWeight> (1,069)
376.25432

>  <Cat> (1,069)
S2735

>  <Name> (1,069)
MK-8776 (SCH 900776)

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
CHK

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
891494-63-6

>  <URL> (1,069)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Adenine sulfate.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.7058    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3107    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1009    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    6.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    5.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    5.7737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    6.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    8.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    9.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262   -0.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    2.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    4.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  8 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
2457

>  <Formula> (1,070)
C10H12N10O4S

>  <MolWeight> (1,070)
368.33188

>  <Cat> (1,070)
S1982

>  <Name> (1,070)
Adenine sulfate

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
DNA/RNA Synthesis

>  <Form> (1,070)
Sulfate

>  <CAS> (1,070)
321-30-2

>  <URL> (1,070)
http://www.selleckchem.com/products/adenine-sulfate.html

$$$$
ATP disodium salt.cdx
csChFnd80/10282011172D

 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> (1,071)
2458

>  <Formula> (1,071)
C10H14N5Na2O13P3

>  <MolWeight> (1,071)
551.144683

>  <Cat> (1,071)
S1985

>  <Name> (1,071)
ATP (Adenosine-Triphosphate)

>  <Synonyms> (1,071)
N/A 

>  <Target> (1,071)
Others

>  <Form> (1,071)
Disodium Salt

>  <CAS> (1,071)
987-65-5

>  <URL> (1,071)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/10282011172D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,072)
2460

>  <Formula> (1,072)
C12H20ClN3O

>  <MolWeight> (1,072)
257.7597

>  <Cat> (1,072)
S1995

>  <Name> (1,072)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (1,072)
N/A 

>  <Target> (1,072)
DNA/RNA

>  <Form> (1,072)
Hydrochloride

>  <CAS> (1,072)
366-70-1

>  <URL> (1,072)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/10282011172D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6289   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10  3  1  0  0  0  0
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  8 12  1  0  0  0  0
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  4 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
2463

>  <Formula> (1,073)
C23H14Na2O11

>  <MolWeight> (1,073)
512.3302

>  <Cat> (1,073)
S1911

>  <Name> (1,073)
Disodium Cromoglycate

>  <Synonyms> (1,073)
Gynazole

>  <Target> (1,073)
Calcium Channel

>  <Form> (1,073)
Disodium Salt

>  <CAS> (1,073)
15826-37-6

>  <URL> (1,073)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/10282011172D

 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
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  1  2  1  0  0  0  0
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  1  5  2  0  0  0  0
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 10 11  1  0  0  0  0
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 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
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
2466

>  <Formula> (1,074)
C16H12FN3O3

>  <MolWeight> (1,074)
313.2831832

>  <Cat> (1,074)
S1837

>  <Name> (1,074)
Flubendazole (Flutelmium)

>  <Synonyms> (1,074)
N/A 

>  <Target> (1,074)
Others

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
31430-15-6

>  <URL> (1,074)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Lornoxicam.cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 13  2  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
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 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,075)
2471

>  <Formula> (1,075)
C13H10ClN3O4S2

>  <MolWeight> (1,075)
371.8192

>  <Cat> (1,075)
S2047

>  <Name> (1,075)
Lornoxicam (Xefo)

>  <Synonyms> (1,075)
N/A 

>  <Target> (1,075)
COX

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
70374-39-9

>  <URL> (1,075)
http://www.selleckchem.com/products/lornoxicam-xefo.html

$$$$
CCT137690.cdx
csChFnd80/10282011172D

 36 41  0  0  0  0  0  0  0  0999 V2000
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    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
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 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> (1,076)
2473

>  <Formula> (1,076)
C26H31BrN8O

>  <MolWeight> (1,076)
551.48134

>  <Cat> (1,076)
S2744

>  <Name> (1,076)
CCT137690

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Aurora Kinase

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
1095382-05-0

>  <URL> (1,076)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/10282011172D

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DUB

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Free Base

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1247819-59-5

>  <URL> (1,077)
http://www.selleckchem.com/products/p22077.html

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PR-619.cdx
csChFnd80/10282011172D

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DUB

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Free Base

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2645-32-1

>  <URL> (1,078)
http://www.selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/10282011172D

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2476

>  <Formula> (1,079)
C25H21N3O

>  <MolWeight> (1,079)
379.45374

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Wnt-C59 (C59)

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Wnt/beta-catenin

>  <Form> (1,079)
Free Base

>  <CAS> (1,079)
1243243-89-1

>  <URL> (1,079)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,080)
2479

>  <Formula> (1,080)
C17H20ClNO

>  <MolWeight> (1,080)
289.7998

>  <Cat> (1,080)
S4180

>  <Name> (1,080)
Nefopam HCl

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
Others

>  <Form> (1,080)
Hydrochloride

>  <CAS> (1,080)
23327-57-3

>  <URL> (1,080)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$

csChFnd80/10282011172D

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2482

>  <Formula> (1,081)
C26H24N6O4S

>  <MolWeight> (1,081)
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>  <Cat> (1,081)
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>  <Name> (1,081)
Proflavine Hemisulfate

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Antifection

>  <Form> (1,081)
Sulfate

>  <CAS> (1,081)
1811-28-5

>  <URL> (1,081)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/10282011172D

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    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,082)
2483

>  <Formula> (1,082)
C6H10NaO6

>  <MolWeight> (1,082)
201.12977

>  <Cat> (1,082)
S4245

>  <Name> (1,082)
Sodium ascorbate

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Vitamin

>  <Form> (1,082)
Sodium Salt

>  <CAS> (1,082)
134-03-2

>  <URL> (1,082)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Colistin sulfate.cdx
csChFnd80/10282011172D

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66701-25-5

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M  END
>  <Mol_ID> (1,091)
2496

>  <Formula> (1,091)
C24H16F3N5

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431.4125496

>  <Cat> (1,091)
S7731

>  <Name> (1,091)
AZD3839

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
BACE

>  <Form> (1,091)
Free Base

>  <CAS> (1,091)
1227163-84-9

>  <URL> (1,091)
http://www.selleckchem.com/products/azd3839.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,092)
2500

>  <Formula> (1,092)
C22H28FNa2O8P

>  <MolWeight> (1,092)
516.4046242

>  <Cat> (1,092)
S4028

>  <Name> (1,092)
Dexamethasone Sodium Phosphate

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
IL Receptor

>  <Form> (1,092)
Disodium salt

>  <CAS> (1,092)
55203-24-2

>  <URL> (1,092)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,093)
2505

>  <Formula> (1,093)
C21H14N2Na2O9S2

>  <MolWeight> (1,093)
548.4534

>  <Cat> (1,093)
S7884

>  <Name> (1,093)
AMI-1

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Histone Methyltransferase

>  <Form> (1,093)
disodium salt

>  <CAS> (1,093)
20324-87-2

>  <URL> (1,093)
http://www.selleckchem.com/products/ami-1.html

$$$$
G007-LK.cdx
csChFnd80/10282011172D

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M  END
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>  <Formula> (1,098)
C33H44F2N2O3

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Omaveloxolone (RTA-408)

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
NF-¦ÊB

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
1474034-05-3

>  <URL> (1,098)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/10282011172D

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>  <Formula> (1,099)
C10H10BrN5NaO6P

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>  <Name> (1,099)
8-Bromo-cAMP

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
PKA

>  <Form> (1,099)
sodium salt

>  <CAS> (1,099)
76939-46-3

>  <URL> (1,099)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,100)
2518

>  <Formula> (1,100)
C28H29Cl2N3OS

>  <MolWeight> (1,100)
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>  <Cat> (1,100)
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>  <Name> (1,100)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
Hedgehog/Smoothened

>  <Form> (1,100)
Hydrochloride

>  <CAS> (1,100)
912545-86-9

>  <URL> (1,100)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
TH287.cdx
csChFnd80/10282011172D

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>  <Formula> (1,101)
C11H10Cl2N4

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>  <Cat> (1,101)
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TH287

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N/A

>  <Target> (1,101)
MTH1

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
1609960-30-6

>  <URL> (1,101)
http://www.selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/10282011172D

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>  <Target> (1,102)
Histone Methyltransferase

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Free Base

>  <CAS> (1,102)
1346572-63-1

>  <URL> (1,102)
http://www.selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,103)
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Oltipraz

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Nrf2

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Free Base

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64224-21-1

>  <URL> (1,103)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/10282011172D

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C28H32O6

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FLLL32

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
JAK

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Free Base

>  <CAS> (1,104)
1226895-15-3

>  <URL> (1,104)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/10282011172D

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Bromodeoxyuridine (BrdU)

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N/A

>  <Target> (1,105)
DNA/RNA Synthesis

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Free Base

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59-14-3

>  <URL> (1,105)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/10282011172D

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Disodium (R)-2-Hydroxyglutarate

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N/A

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Others

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disodium salt

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103404-90-6

>  <URL> (1,106)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
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>  <MolWeight> (1,107)
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Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Antifection

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sodium salt

>  <CAS> (1,107)
35807-85-3

>  <URL> (1,107)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/10282011172D

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GDC-0032

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>  <Target> (1,108)
PI3K

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
1282512-48-4

>  <URL> (1,108)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/10282011172D

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C25H31N3O4

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>  <Cat> (1,109)
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CPI-360

>  <Synonyms> (1,109)
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>  <Target> (1,109)
Histone Methyltransferase

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
1802175-06-9

>  <URL> (1,109)
http://www.selleckchem.com/products/cpi-360.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/10282011172D

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>  <Formula> (1,110)
C11H10N2O2S

>  <MolWeight> (1,110)
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>  <Name> (1,110)
Isoxazole 9 (ISX-9)

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Others

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
832115-62-5

>  <URL> (1,110)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,111)
2532

>  <Formula> (1,111)
C25H32O13

>  <MolWeight> (1,111)
540.51378

>  <Cat> (1,111)
S7867

>  <Name> (1,111)
Oleuropein

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
ROS

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
32619-42-4

>  <URL> (1,111)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,112)
2533

>  <Formula> (1,112)
C39H67N5O7

>  <MolWeight> (1,112)
717.97858

>  <Cat> (1,112)
S7721

>  <Name> (1,112)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Microtubule Associated

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
474645-27-7

>  <URL> (1,112)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Vidofludimus .cdx
csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,113)
2535

>  <Formula> (1,113)
C20H18FNO4

>  <MolWeight> (1,113)
355.3596232

>  <Cat> (1,113)
S7262

>  <Name> (1,113)
Vidofludimus

>  <Synonyms> (1,113)
SC12267, 4SC-101

>  <Target> (1,113)
Dehydrogenase

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
717824-30-1

>  <URL> (1,113)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
PF-03084014.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,114)
2536

>  <Formula> (1,114)
C27H41F2N5O

>  <MolWeight> (1,114)
489.6441464

>  <Cat> (1,114)
S8018

>  <Name> (1,114)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Gamma-secretase

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
1290543-63-3

>  <URL> (1,114)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
GSK2801.cdx
csChFnd80/10282011172D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
2561

>  <Formula> (1,127)
C21H25ClN2O2

>  <MolWeight> (1,127)
372.8884

>  <Cat> (1,127)
S8483

>  <Name> (1,127)
CBL0137(CBL-0137)

>  <Synonyms> (1,127)
CBLC137, Curaxin 137

>  <Target> (1,127)
FACT,p53,NF-¦ÊB 

>  <Form> (1,127)
hydrochloride

>  <CAS> (1,127)
1197397-89-9

>  <URL> (1,127)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/10282011172D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,128)
2562

>  <Formula> (1,128)
R

>  <Cat> (1,128)
S5104

>  <Name> (1,128)
Tea polyphenol

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Others

>  <CAS> (1,128)
84650-60-2

>  <URL> (1,128)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/10282011172D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,129)
2564

>  <Formula> (1,129)
C20H40O

>  <MolWeight> (1,129)
296.531

>  <Cat> (1,129)
S5121

>  <Name> (1,129)
Phytol

>  <Synonyms> (1,129)
trans-Phytol

>  <Target> (1,129)
PPAR¦Á

>  <Form> (1,129)
free base

>  <CAS> (1,129)
150-86-7

>  <URL> (1,129)
http://www.selleckchem.com/products/phytol.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/10282011172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,130)
2567

>  <Formula> (1,130)
C8H16O2

>  <MolWeight> (1,130)
144.21144

>  <Cat> (1,130)
S3944

>  <Name> (1,130)
Valproic acid

>  <Synonyms> (1,130)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,130)
HDAC1

>  <Form> (1,130)
free base

>  <CAS> (1,130)
99-66-1

>  <URL> (1,130)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S5140 Cinene.cdx
csChFnd80/10282011172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2116    2.0705    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2116    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
2570

>  <Formula> (1,131)
C10H16

>  <MolWeight> (1,131)
136.23404

>  <Cat> (1,131)
S5140

>  <Name> (1,131)
Cinene

>  <Synonyms> (1,131)
Limonene, Dipentene, Cyclohexene, Eulimen|

>  <Target> (1,131)
Others

>  <Form> (1,131)
free base

>  <CAS> (1,131)
138-86-3

>  <URL> (1,131)
http://www.selleckchem.com/products/cinene.html

$$$$
S5103 lutein.cdx
csChFnd80/10282011172D

 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> (1,132)
2571

>  <Formula> (1,132)
C40H56O2

>  <MolWeight> (1,132)
568.87144

>  <Cat> (1,132)
S5103

>  <Name> (1,132)
lutein

>  <Synonyms> (1,132)
Xanthophyll, Xantofyl

>  <Target> (1,132)
Others

>  <Form> (1,132)
free base

>  <CAS> (1,132)
127-40-2

>  <URL> (1,132)
http://www.selleckchem.com/products/iutein.html

$$$$
S5119 Olivetol.cdx
csChFnd80/10282011172D

 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> (1,133)
2572

>  <Formula> (1,133)
C11H16O2

>  <MolWeight> (1,133)
180.24354

>  <Cat> (1,133)
S5119

>  <Name> (1,133)
Olivetol

>  <Synonyms> (1,133)
5-Pentylresorcinol, 5-n-Amylresorcinol

>  <Target> (1,133)
CB1,CB2,CYP1A1,CYP2C19

>  <Form> (1,133)
free base

>  <CAS> (1,133)
500-66-3

>  <URL> (1,133)
http://www.selleckchem.com/products/olivetol.html

$$$$
S3756 Methyl salicylate.cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4046    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    4.9194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
2574

>  <Formula> (1,134)
C8H8O3

>  <MolWeight> (1,134)
152.14732

>  <Cat> (1,134)
S3756

>  <Name> (1,134)
Methyl salicylate

>  <Synonyms> (1,134)
2-Carbomethoxyphenol, Betula oil, Gaultheria oil, Methyl 2-hydroxybenzoate, Natural wintergreen oil

>  <Target> (1,134)
TRPA1,TRPV1

>  <Form> (1,134)
free base

>  <CAS> (1,134)
119-36-8

>  <URL> (1,134)
http://www.selleckchem.com/products/methyl-salicylate.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/10282011172D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
2578

>  <Formula> (1,135)
C5H11NO2Se

>  <MolWeight> (1,135)
196.10634

>  <Cat> (1,135)
S3973

>  <Name> (1,135)
L-SelenoMethionine

>  <Synonyms> (1,135)
N/A

>  <Target> (1,135)
ROS

>  <Form> (1,135)
free base

>  <CAS> (1,135)
3211-76-5

>  <URL> (1,135)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/10282011172D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1344    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1143    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5143    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 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 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 46  1  0  0  0  0
 51 53  1  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
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
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 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> (1,136)
2580

>  <Formula> (1,136)
C54H83NaO23

>  <MolWeight> (1,136)
1123.21279

>  <Cat> (1,136)
S3770

>  <Name> (1,136)
Sodium Aescinate

>  <Synonyms> (1,136)
Escin sodium salt

>  <Target> (1,136)
Others

>  <Form> (1,136)
sodium salt

>  <CAS> (1,136)
20977-05-3

>  <URL> (1,136)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/10282011172D

 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> (1,137)
2582

>  <Formula> (1,137)
C10H14O

>  <MolWeight> (1,137)
150.21756

>  <Cat> (1,137)
S3788

>  <Name> (1,137)
Carvacrol

>  <Synonyms> (1,137)
cymophenol

>  <Target> (1,137)
Others

>  <Form> (1,137)
free base

>  <CAS> (1,137)
499-75-2

>  <URL> (1,137)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/10282011172D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
2585

>  <Formula> (1,138)
C6H13NO2

>  <MolWeight> (1,138)
131.17292

>  <Cat> (1,138)
S3753

>  <Name> (1,138)
L-Leucine

>  <Synonyms> (1,138)
(S)-Leucine, Leu

>  <Target> (1,138)
Others

>  <Form> (1,138)
free base

>  <CAS> (1,138)
61-90-5

>  <URL> (1,138)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3860 Allicin.cdx
csChFnd80/10282011172D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
2587

>  <Formula> (1,139)
C6H10OS2

>  <MolWeight> (1,139)
162.273

>  <Cat> (1,139)
S3860

>  <Name> (1,139)
Allicin

>  <Synonyms> (1,139)
diallyl thiosulfinate

>  <Target> (1,139)
Others

>  <Form> (1,139)
free base

>  <CAS> (1,139)
539-86-6

>  <URL> (1,139)
http://www.selleckchem.com/products/allicin.html

$$$$
S3871 Muscone.cdx
csChFnd80/10282011172D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,140)
2588

>  <Formula> (1,140)
C16H30O

>  <MolWeight> (1,140)
238.4088

>  <Cat> (1,140)
S3871

>  <Name> (1,140)
Muscone

>  <Synonyms> (1,140)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,140)
Immunology & Inflammation

>  <Form> (1,140)
free base

>  <CAS> (1,140)
541-91-3

>  <URL> (1,140)
http://www.selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/10282011172D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 34  2  0  0  0  0
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 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
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 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,141)
2590

>  <Formula> (1,141)
C30H26O13

>  <MolWeight> (1,141)
594.51964

>  <Cat> (1,141)
S5105

>  <Name> (1,141)
Proanthocyanidins

>  <Synonyms> (1,141)
condensed tannins

>  <Target> (1,141)
others

>  <Form> (1,141)
free base

>  <CAS> (1,141)
20347-71-1

>  <URL> (1,141)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3891 Vincamine.cdx
csChFnd80/10282011172D

 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
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  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,142)
2593

>  <Formula> (1,142)
C21H26N2O3

>  <MolWeight> (1,142)
354.44274

>  <Cat> (1,142)
S3891

>  <Name> (1,142)
Vincamine

>  <Synonyms> (1,142)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <CAS> (1,142)
1617-90-9

>  <URL> (1,142)
http://www.selleckchem.com/products/vincamine.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/10282011172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,143)
2596

>  <Formula> (1,143)
C18H24O

>  <MolWeight> (1,143)
256.38256

>  <Cat> (1,143)
S3813

>  <Name> (1,143)
Bakuchiol

>  <Synonyms> (1,143)
(S)-(+)-Bakuchiol

>  <Target> (1,143)
Immunology & Inflammation related

>  <Form> (1,143)
free base

>  <CAS> (1,143)
10309-37-2

>  <URL> (1,143)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/10282011172D

 34 36  0  0  0  0  0  0  0  0999 V2000
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1396772-26-1

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http://www.selleckchem.com/products/epz005687.html

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S1P Receptor

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312636-16-1

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http://www.selleckchem.com/products/ski-ii.html

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317318-70-0

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ATPase

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20350-15-6

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1227911-45-6

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TIC10 analogue

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TRAIL-inducing Compound 10

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Akt

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Free Base

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41276-02-2

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http://www.selleckchem.com/products/tic10.html

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1260907-17-2

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (1,157)
GSK-3

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Free Base

>  <CAS> (1,157)
667463-62-9

>  <URL> (1,157)
http://www.selleckchem.com/products/bio.html

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Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Microtubule Associated

>  <Form> (1,158)
Disodium salt

>  <CAS> (1,158)
168555-66-6

>  <URL> (1,158)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

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Thiamet G.cdx
csChFnd80/10282011172D

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C9H16N2O4S

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Thiamet G 

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Others

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
1009816-48-1

>  <URL> (1,159)
http://www.selleckchem.com/products/thiamet-g.html

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OAC1.cdx
csChFnd80/10282011172D

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>  <Formula> (1,160)
C14H11N3O

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OAC1

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Oct4-activating Compound 1

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Others

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Free Base

>  <CAS> (1,160)
300586-90-7

>  <URL> (1,160)
http://www.selleckchem.com/products/oac1.html

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RepSox (E-616452, SJN 2511).cdx
csChFnd80/10282011172D

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C17H13N5

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E-616452, SJN 2511

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TGF-beta/Smad

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Free Base

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446859-33-2

>  <URL> (1,161)
http://www.selleckchem.com/products/repsox.html

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RGFP966.cdx
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HDAC

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1396841-57-8

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M  END
>  <Mol_ID> (1,163)
2632

>  <Formula> (1,163)
C21H23N7O3S

>  <MolWeight> (1,163)
453.51742

>  <Cat> (1,163)
S7253

>  <Name> (1,163)
AZD2858

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
GSK-3

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
486424-20-8

>  <URL> (1,163)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,164)
2633

>  <Formula> (1,164)
C15H14O3

>  <MolWeight> (1,164)
242.26986

>  <Cat> (1,164)
S7261

>  <Name> (1,164)
Beta-Lapachone

>  <Synonyms> (1,164)
¦Â-Lapachone, ARQ-501

>  <Target> (1,164)
Topoisomerase

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
4707-32-8

>  <URL> (1,164)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
ZM39923 HCl.cdx
csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,165)
2634

>  <Formula> (1,165)
C23H26ClNO

>  <MolWeight> (1,165)
367.91164

>  <Cat> (1,165)
S8004

>  <Name> (1,165)
ZM 39923 HCl

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
JAK

>  <Form> (1,165)
HCl

>  <CAS> (1,165)
1021868-92-7

>  <URL> (1,165)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,166)
2635

>  <Formula> (1,166)
C18H14N2O4

>  <MolWeight> (1,166)
322.31476

>  <Cat> (1,166)
S8047

>  <Name> (1,166)
Dynasore

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Dynamin

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
304448-55-3

>  <URL> (1,166)
http://www.selleckchem.com/products/dynasore.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,167)
2636

>  <Formula> (1,167)
C12H11N3O

>  <MolWeight> (1,167)
213.23524

>  <Cat> (1,167)
S8076

>  <Name> (1,167)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Dehydrogenase

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
91396-88-2

>  <URL> (1,167)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/10282011172D

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    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 26 28  1  1  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 31 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,168)
2637

>  <Formula> (1,168)
C28H40BrN7O4

>  <MolWeight> (1,168)
618.5657

>  <Cat> (1,168)
S7079

>  <Name> (1,168)
SGC 0946

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
Histone Methyltransferase

>  <Form> (1,168)
Free Base

>  <URL> (1,168)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/10282011172D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,169)
2638

>  <Formula> (1,169)
C30H31ClN4O4

>  <MolWeight> (1,169)
547.04454

>  <Cat> (1,169)
S7242

>  <Name> (1,169)
Erastin

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Ferroptosis

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
571203-78-6

>  <URL> (1,169)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
2639

>  <Formula> (1,170)
C14H11Cl3N2O3

>  <MolWeight> (1,170)
361.60774

>  <Cat> (1,170)
S8077

>  <Name> (1,170)
RI-1

>  <Synonyms> (1,170)
RAD51 inhibitor 1

>  <Target> (1,170)
Others

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
415713-60-9

>  <URL> (1,170)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/10282011172D

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 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
2640

>  <Formula> (1,171)
C26H27N5O5S2

>  <MolWeight> (1,171)
553.65308

>  <Cat> (1,171)
S7207

>  <Name> (1,171)
Ro 31-8220 Mesylate

>  <Synonyms> (1,171)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,171)
PKC

>  <Form> (1,171)
Mesylate

>  <CAS> (1,171)
138489-18-6

>  <URL> (1,171)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/10282011172D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,172)
2642

>  <Formula> (1,172)
C32H43NO4

>  <MolWeight> (1,172)
505.68812

>  <Cat> (1,172)
S8078

>  <Name> (1,172)
Bardoxolone Methyl

>  <Synonyms> (1,172)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,172)
I¦ÊB/IKK

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
218600-53-4

>  <URL> (1,172)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,173)
2643

>  <Formula> (1,173)
C15H17FN6O2S

>  <MolWeight> (1,173)
364.3978832

>  <Cat> (1,173)
S7018

>  <Name> (1,173)
CZC24832

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
1159824-67-5

>  <URL> (1,173)
http://www.selleckchem.com/products/czc24832.html

$$$$
SGI-1027.cdx
csChFnd80/10282011172D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,174)
2644

>  <Formula> (1,174)
C27H23N7O

>  <MolWeight> (1,174)
461.51782

>  <Cat> (1,174)
S7276

>  <Name> (1,174)
SGI-1027

>  <Synonyms> (1,174)
DNA Methyltransferase Inhibitor II

>  <Target> (1,174)
DNA Methyltransferase

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
1020149-73-8

>  <URL> (1,174)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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218156-96-8

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mTOR

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1251156-08-7

>  <URL> (1,177)
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Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
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AMPK

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1219168-18-9

>  <URL> (1,178)
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M  END
>  <Mol_ID> (1,179)
2654

>  <Formula> (1,179)
C24H21F2NO4

>  <MolWeight> (1,179)
425.4246464

>  <Cat> (1,179)
S7214

>  <Name> (1,179)
Skepinone-L

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
p38 MAPK

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
1221485-83-1

>  <URL> (1,179)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
isoxicam.cdx
csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,180)
2682

>  <Formula> (1,180)
C14H13N3O5S

>  <MolWeight> (1,180)
335.33512

>  <Cat> (1,180)
S4398

>  <Name> (1,180)
isoxicam

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
Others

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
34552-84-6

>  <URL> (1,180)
http://www.selleckchem.com/products/isoxicam.html

$$$$
pentoxifylline.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,181)
2694

>  <Formula> (1,181)
C13H18N4O3

>  <MolWeight> (1,181)
278.30702

>  <Cat> (1,181)
S4345

>  <Name> (1,181)
pentoxifylline

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Others

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
1677687

>  <URL> (1,181)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
pimozide.cdx
csChFnd80/10282011172D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,182)
2696

>  <Formula> (1,182)
C28H29F2N3O

>  <MolWeight> (1,182)
461.5461664

>  <Cat> (1,182)
S4358

>  <Name> (1,182)
pimozide

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Others

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
2062-78-4

>  <URL> (1,182)
http://www.selleckchem.com/products/pimozide.html

$$$$
proadifen hydrochloride .cdx
csChFnd80/10282011172D

 27 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,183)
2698

>  <Formula> (1,183)
C23H32ClNO2

>  <MolWeight> (1,183)
389.95868

>  <Cat> (1,183)
S4381

>  <Name> (1,183)
proadifen hydrochloride

>  <Synonyms> (1,183)
SKF 525-A HCl

>  <Target> (1,183)
Others

>  <Form> (1,183)
hydrochloride

>  <CAS> (1,183)
62-68-0

>  <URL> (1,183)
http://www.selleckchem.com/products/proadifen-hcl.html

$$$$
terfenadine.cdx
csChFnd80/10282011172D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,184)
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terfenadine

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Free Base

>  <CAS> (1,184)
50679-08-8

>  <URL> (1,184)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,185)
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C21H27ClN2S2

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407.03548

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S5563

>  <Name> (1,185)
Thioridazine hydrochloride

>  <Synonyms> (1,185)
Aldazine, Mellaril

>  <Target> (1,185)
Others

>  <Form> (1,185)
hydrochloride 

>  <CAS> (1,185)
130-61-0

>  <URL> (1,185)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
tolmetin sodium.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,186)
2706

>  <Formula> (1,186)
C15H18NNaO5

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315.29689

>  <Cat> (1,186)
S4360

>  <Name> (1,186)
tolmetin sodium

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Others

>  <Form> (1,186)
sodium

>  <CAS> (1,186)
64490-92-2

>  <URL> (1,186)
http://www.selleckchem.com/products/tolmetin-sodium.html

$$$$
bms-345541.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,187)
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C14H17N5

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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> (1,187)
445430-58-0

>  <URL> (1,187)
http://www.selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
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Hedgehog/Smoothened

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Free Base

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1059734-66-5

>  <URL> (1,188)
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Tazemetostat (EPZ-6438)

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E7438

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Histone Methyltransferase

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Free Base

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1403254-99-8

>  <URL> (1,189)
http://www.selleckchem.com/products/epz-6438.html

$$$$
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RVX-000222

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Epigenetic Reader Domain

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1044870-39-4

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http://www.selleckchem.com/products/rvx-208.html

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csChFnd80/10282011172D

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JAK

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945755-56-6

>  <URL> (1,191)
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1228591-30-7

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1431612-23-5

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284461-73-0

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1215493-56-3

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1214265-58-3

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ID-8.cdx
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p97

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1418013-75-8

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Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/10282011172D

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104594-70-9

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csChFnd80/10282011172D

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Wnt/beta-catenin

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1243244-14-5

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csChFnd80/10282011172D

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14003-96-4

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csChFnd80/10282011172D

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Wnt/beta-catenin

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1427782-89-5

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Epigenetic Reader Domain

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ATM/ATR

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1232416-25-9

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FLI-06

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N/A

>  <Target> (1,217)
Gamma-secretase

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Free Base

>  <CAS> (1,217)
313967-18-9

>  <URL> (1,217)
http://www.selleckchem.com/products/fli-06.html

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csChFnd80/10282011172D

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C23H30N8O

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S7440

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Ribociclib (LEE011)

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
CDK

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
1211441-98-3

>  <URL> (1,218)
http://www.selleckchem.com/products/lee011.html

$$$$
Atglistatin.cdx
csChFnd80/10282011172D

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C17H21N3O

>  <MolWeight> (1,219)
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Atglistatin

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Lipase

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Free Base

>  <CAS> (1,219)
1469924-27-3

>  <URL> (1,219)
http://www.selleckchem.com/products/atglistatin.html

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csChFnd80/10282011172D

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>  <Formula> (1,220)
C19H19N3O2

>  <MolWeight> (1,220)
321.37306

>  <Cat> (1,220)
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>  <Target> (1,220)
PARP

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
1445251-22-8

>  <URL> (1,220)
http://www.selleckchem.com/products/me0328.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/10282011172D

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>  <Formula> (1,221)
C17H30N2O5

>  <MolWeight> (1,221)
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>  <Cat> (1,221)
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>  <Name> (1,221)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (1,221)
E-64d

>  <Target> (1,221)
Cysteine Protease

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
88321-09-9

>  <URL> (1,221)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
BTB06584.cdx
csChFnd80/10282011172D

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ATPase

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219793-45-0

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http://www.selleckchem.com/products/btb06584.html

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Microtubule Associated

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343351-67-7

>  <URL> (1,224)
http://www.selleckchem.com/products/nsc697923.html

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DNA/RNA Synthesis

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236392-56-6

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UNC669.cdx
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1314241-44-5

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LDN193189 HCl

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TGF-beta/Smad

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1062368-62-0

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http://www.selleckchem.com/products/ldn-193189-HCl.html

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DNA/RNA Synthesis

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6960-45-8

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http://www.selleckchem.com/products/crt0044876.html

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1-Azakenpaullone.cdx
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676596-65-9

>  <URL> (1,229)
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4E1RCat

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328998-25-0

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S7458

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VER-49009

>  <Synonyms> (1,236)
CCT0129397

>  <Target> (1,236)
HSP

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
940289-57-6

>  <URL> (1,236)
http://www.selleckchem.com/products/ver-49009.html

$$$$
DMH1.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,237)
2791

>  <Formula> (1,237)
C24H20N4O

>  <MolWeight> (1,237)
380.4418

>  <Cat> (1,237)
S7146

>  <Name> (1,237)
DMH1

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
TGF-beta/Smad

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
1206711-16-1

>  <URL> (1,237)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,238)
2792

>  <Formula> (1,238)
C25H22N6

>  <MolWeight> (1,238)
406.48238

>  <Cat> (1,238)
S7147

>  <Name> (1,238)
LDN-212854

>  <Synonyms> (1,238)
BMP Inhibitor III

>  <Target> (1,238)
TGF-beta/Smad

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
1432597-26-6

>  <URL> (1,238)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,239)
2795

>  <Formula> (1,239)
C15H26N2O5

>  <MolWeight> (1,239)
314.37734

>  <Cat> (1,239)
S7392

>  <Name> (1,239)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,239)
NSC 694279, EP 475

>  <Target> (1,239)
Cysteine Protease

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
76684-89-4

>  <URL> (1,239)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,240)
2796

>  <Formula> (1,240)
C6H9NO5

>  <MolWeight> (1,240)
175.13936

>  <Cat> (1,240)
S7483

>  <Name> (1,240)
DMOG

>  <Synonyms> (1,240)
Dimethyloxalylglycine

>  <Target> (1,240)
Hydroxylase

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
89464-63-1

>  <URL> (1,240)
http://www.selleckchem.com/products/dmog.html

$$$$
Trelagliptin.cdx
csChFnd80/10282011172D

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p38 MAPK

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585543-15-3

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AZD1208

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N/A

>  <Target> (1,262)
Pim

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
1204144-28-4

>  <URL> (1,262)
http://www.selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,263)
2830

>  <Formula> (1,263)
C26H25Cl2N3O3

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>  <Cat> (1,263)
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>  <Name> (1,263)
CX-6258 HCl

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Pim

>  <Form> (1,263)
Hydrochloride

>  <CAS> (1,263)
1353859-00-3

>  <URL> (1,263)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EMD 1214063.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,264)
2832

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>  <Cat> (1,264)
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>  <Name> (1,264)
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>  <Synonyms> (1,264)
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>  <Target> (1,264)
c-Met

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Free Base

>  <CAS> (1,264)
1100598-32-0

>  <URL> (1,264)
http://www.selleckchem.com/products/emd-1214063.html

$$$$
LDC000067.cdx
csChFnd80/10282011172D

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>  <Cat> (1,265)
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>  <Name> (1,265)
LDC000067

>  <Synonyms> (1,265)
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>  <Target> (1,265)
CDK

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
1073485-20-7

>  <URL> (1,265)
http://www.selleckchem.com/products/ldc000067.html

$$$$
XMD8-92.cdx
csChFnd80/10282011172D

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686770-61-6

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910232-84-7

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>  <Mol_ID> (1,269)
2840

>  <Formula> (1,269)
C22H26N4O3

>  <MolWeight> (1,269)
394.46684

>  <Cat> (1,269)
S7462

>  <Name> (1,269)
PI-1840

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Proteasome

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
1401223-22-0

>  <URL> (1,269)
http://www.selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,270)
2842

>  <Formula> (1,270)
C8H11ClFNO2S

>  <MolWeight> (1,270)
239.6948432

>  <Cat> (1,270)
S7378

>  <Name> (1,270)
AEBSF HCl

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Serine Protease

>  <Form> (1,270)
Hydrochloride

>  <CAS> (1,270)
30827-99-7

>  <URL> (1,270)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,271)
2843

>  <Formula> (1,271)
C19H17Cl3N4O3

>  <MolWeight> (1,271)
455.72228

>  <Cat> (1,271)
S7429

>  <Name> (1,271)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
MALT

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
1047953-91-2

>  <URL> (1,271)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,272)
2844

>  <Formula> (1,272)
C26H37N5O5

>  <MolWeight> (1,272)
499.60248

>  <Cat> (1,272)
S7434

>  <Name> (1,272)
TAPI-1

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
171235-71-5

>  <URL> (1,272)
http://www.selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,273)
2845

>  <Formula> (1,273)
C25H30N8OS

>  <MolWeight> (1,273)
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>  <Cat> (1,273)
S7094

>  <Name> (1,273)
PF-3758309

>  <Synonyms> (1,273)
PF-03758309

>  <Target> (1,273)
PAK

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
898044-15-0

>  <URL> (1,273)
http://www.selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/10282011172D

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Epigenetic Reader Domain

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1446144-04-2

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http://www.selleckchem.com/products/cpi-203.html

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FH535.cdx
csChFnd80/10282011172D

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C13H10Cl2N2O4S

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FH535

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Wnt/beta-catenin

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Free Base

>  <CAS> (1,275)
108409-83-2

>  <URL> (1,275)
http://www.selleckchem.com/products/fh535.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,276)
2848

>  <Formula> (1,276)
C20H38N6O4R

>  <MolWeight> (1,276)
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>  <Cat> (1,276)
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>  <Name> (1,276)
Leupeptin Hemisulfate

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Serine Protease

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
103476-89-7

>  <URL> (1,276)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
TMP269.cdx
csChFnd80/10282011172D

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TMP269

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>  <Target> (1,277)
HDAC

>  <Form> (1,277)
Free Base

>  <CAS> (1,277)
1314890-29-3

>  <URL> (1,277)
http://www.selleckchem.com/products/tmp269.html

$$$$
BAY57-1293.cdx
csChFnd80/10282011172D

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ERK

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865362-74-9

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http://www.selleckchem.com/products/fr180204.html

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Histone Acetyltransferase

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1243583-85-8

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>  <Mol_ID> (1,282)
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C34H63N5O9

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Pepstatin A

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
HIV Protease

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
26305-03-3

>  <URL> (1,282)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
Rilmenidine phosphate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,283)
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S7548

>  <Name> (1,283)
Rilmenidine Phosphate

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
Others

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Phosphate

>  <CAS> (1,283)
85409-38-7

>  <URL> (1,283)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,284)
2861

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C26H26F3N7O2

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>  <Name> (1,284)
BAY 87-2243

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N/A

>  <Target> (1,284)
HIF

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
1227158-85-1

>  <URL> (1,284)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,285)
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>  <Formula> (1,285)
C15H14O3S2

>  <MolWeight> (1,285)
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>  <Cat> (1,285)
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SB-3CT

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N/A

>  <Target> (1,285)
MMP

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
292605-14-2

>  <URL> (1,285)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
SH-4-54.cdx
csChFnd80/10282011172D

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mTOR

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221877-54-9

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$$$$
PD 151746 .cdx
csChFnd80/10282011172D

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N/A

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Cysteine Protease

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179461-52-0

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M  END
>  <Mol_ID> (1,289)
2868

>  <Formula> (1,289)
C24H18N4O

>  <MolWeight> (1,289)
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>  <Cat> (1,289)
S7119

>  <Name> (1,289)
Go6976

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
PKC

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
136194-77-9

>  <URL> (1,289)
http://www.selleckchem.com/products/go6976.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,290)
2872

>  <Formula> (1,290)
C19H17NO3

>  <MolWeight> (1,290)
307.34318

>  <Cat> (1,290)
S7310

>  <Name> (1,290)
SF1670 (PTEN inhibitor)

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
PTEN

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
345630-40-2

>  <URL> (1,290)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,291)
2873

>  <Formula> (1,291)
C22H20FN3O2

>  <MolWeight> (1,291)
377.4115032

>  <Cat> (1,291)
S7566

>  <Name> (1,291)
IM-12

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
GSK-3

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
1129669-05-1

>  <URL> (1,291)
http://www.selleckchem.com/products/im-12.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,292)
2877

>  <Formula> (1,292)
C20H18FN5O2

>  <MolWeight> (1,292)
379.3876232

>  <Cat> (1,292)
S7097

>  <Name> (1,292)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
HSP (e.g. HSP90)

>  <Form> (1,292)
Free Base

>  <CAS> (1,292)
934343-74-5

>  <URL> (1,292)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
INVEGA (paliperidone).cdx
csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,293)
2880

>  <Formula> (1,293)
C23H27FN4O3

>  <MolWeight> (1,293)
426.4838832

>  <Cat> (1,293)
S1724

>  <Name> (1,293)
Paliperidone

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Dopamine Receptor

>  <Form> (1,293)
Free Base

>  <CAS> (1,293)
144598-75-4

>  <URL> (1,293)
http://www.selleckchem.com/products/Paliperidone(Invega).html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,294)
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>  <Formula> (1,294)
C15H22N2O3

>  <MolWeight> (1,294)
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>  <Cat> (1,294)
S7595

>  <Name> (1,294)
Santacruzamate A (CAY10683)

>  <Synonyms> (1,294)
N/A

>  <Target> (1,294)
HDAC

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
1477949-42-0

>  <URL> (1,294)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
NMS-P937.cdx
csChFnd80/10282011172D

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2884

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C24H27F3N8O3

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N/A

>  <Target> (1,295)
PLK

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Free Base

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1034616-18-6

>  <URL> (1,295)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
filgotinib.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,296)
2891

>  <Formula> (1,296)
C21H23N5O3S

>  <MolWeight> (1,296)
425.50402

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S7605

>  <Name> (1,296)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
JAK

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
1206161-97-8

>  <URL> (1,296)
http://www.selleckchem.com/products/filgotinib.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10282011172D

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>  <MolWeight> (1,297)
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S7312

>  <Name> (1,297)
Z-DEVD-FMK

>  <Synonyms> (1,297)
Caspase-3 Inhibitor

>  <Target> (1,297)
Caspase

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 12  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
2899

>  <Formula> (1,302)
C23H13Cl2N3O2

>  <MolWeight> (1,302)
434.27422

>  <Cat> (1,302)
S7577

>  <Name> (1,302)
AGK2

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Sirtuin

>  <Form> (1,302)
Free Base

>  <CAS> (1,302)
304896-28-4

>  <URL> (1,302)
http://www.selleckchem.com/products/agk2.html

$$$$
Anacardic Acid.cdx
csChFnd80/10282011172D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (1,303)
2900

>  <Formula> (1,303)
C22H36O3

>  <MolWeight> (1,303)
348.51944

>  <Cat> (1,303)
S7582

>  <Name> (1,303)
Anacardic Acid

>  <Synonyms> (1,303)
6-pentadecylsalicylic Acid

>  <Target> (1,303)
Histone Acetyltransferase

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
16611-84-0

>  <URL> (1,303)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
WS6 .cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,304)
2903

>  <Formula> (1,304)
C29H31F3N6O3

>  <MolWeight> (1,304)
568.5900496

>  <Cat> (1,304)
S7442

>  <Name> (1,304)
WS6

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
I¦ÊB/IKK

>  <Form> (1,304)
Free Base

>  <CAS> (1,304)
1421227-53-3

>  <URL> (1,304)
http://www.selleckchem.com/products/ws6.html

$$$$
MG 101.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,305)
2904

>  <Formula> (1,305)
C20H37N3O4

>  <MolWeight> (1,305)
383.52548

>  <Cat> (1,305)
S7386

>  <Name> (1,305)
MG-101 (ALLN)

>  <Synonyms> (1,305)
Calpain inhibitor-1

>  <Target> (1,305)
Cysteine Protease

>  <Form> (1,305)
Oxalate

>  <CAS> (1,305)
110044-82-1

>  <URL> (1,305)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
Splitomicin.cdx
csChFnd80/10282011172D

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C13H10O2

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S7593

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Splitomicin

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
Sirtuin

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
1384339

>  <URL> (1,306)
http://www.selleckchem.com/products/splitomicin.html

$$$$
URMC-099.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,307)
2907

>  <Formula> (1,307)
C27H27N5

>  <MolWeight> (1,307)
421.53678

>  <Cat> (1,307)
S7343

>  <Name> (1,307)
URMC-099

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Others

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
1229582-33-5

>  <URL> (1,307)
http://www.selleckchem.com/products/urmc-099.html

$$$$
PFI-2.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,308)
2909

>  <Formula> (1,308)
C23H25F4N3O3S

>  <MolWeight> (1,308)
499.5215128

>  <Cat> (1,308)
S7294

>  <Name> (1,308)
PFI-2 HCl

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Histone Methyltransferase

>  <Form> (1,308)
Hydrochloride

>  <CAS> (1,308)
1627676-59-8

>  <URL> (1,308)
http://www.selleckchem.com/products/pfi-2.html

$$$$
MI-3.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,309)
2910

>  <Formula> (1,309)
C18H25N5S2

>  <MolWeight> (1,309)
375.5546

>  <Cat> (1,309)
S7619

>  <Name> (1,309)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
Histone Methyltransferase

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
1271738-59-0

>  <URL> (1,309)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/10282011172D

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M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (1,310)
2912

>  <Formula> (1,310)
C15H15BrN4S

>  <MolWeight> (1,310)
363.2754

>  <Cat> (1,310)
S7641

>  <Name> (1,310)
Remodelin

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Histone Acetyltransferase

>  <Form> (1,310)
hydrochloride salt

>  <CAS> (1,310)
1622921-15-6

>  <URL> (1,310)
http://www.selleckchem.com/products/remodelin.html

$$$$
EW-7197.cdx
csChFnd80/10282011172D

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1352608-82-2

>  <URL> (1,311)
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Kartogenin.cdx
csChFnd80/10282011172D

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>  <Cat> (1,312)
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>  <Synonyms> (1,312)
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>  <Target> (1,312)
TGF-beta/Smad

>  <Form> (1,312)
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>  <CAS> (1,312)
4727-31-5

>  <URL> (1,312)
http://www.selleckchem.com/products/kartogenin.html

$$$$
Nedaplatin.cdx
csChFnd80/10282011172D
CFW_RXN
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>  <Formula> (1,313)
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269.11348

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Nedaplatin

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
DNA/RNA Synthesis

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
95734-82-0

>  <URL> (1,313)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/10282011172D

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PI3K

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1246560-33-7

>  <URL> (1,314)
http://www.selleckchem.com/products/vs-5584-sb2343.html

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C25H24N4O2

>  <MolWeight> (1,315)
412.48366

>  <Cat> (1,315)
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>  <Name> (1,315)
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>  <Synonyms> (1,315)
GO 6850

>  <Target> (1,315)
PKC

>  <Form> (1,315)
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>  <CAS> (1,315)
133052-90-1

>  <URL> (1,315)
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Ro5203280.cdx
csChFnd80/10282011172D

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1062243-51-9

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344458-15-7

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196309-76-9

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>  <Mol_ID> (1,320)
2927

>  <Formula> (1,320)
C17H27ClN8O5

>  <MolWeight> (1,320)
458.89988

>  <Cat> (1,320)
S7419

>  <Name> (1,320)
Blasticidin S HCl

>  <Synonyms> (1,320)
Blasticidine S HCl

>  <Target> (1,320)
DNA/RNA Synthesis

>  <Form> (1,320)
hydrochloride salt

>  <CAS> (1,320)
589205

>  <URL> (1,320)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
WS3.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,321)
2928

>  <Formula> (1,321)
C28H30F3N7O3

>  <MolWeight> (1,321)
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>  <Cat> (1,321)
S7441

>  <Name> (1,321)
WS3

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
I¦ÊB/IKK

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
1421227-52-2

>  <URL> (1,321)
http://www.selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,322)
2929

>  <Formula> (1,322)
C20H28ClN7O3S

>  <MolWeight> (1,322)
481.99942

>  <Cat> (1,322)
S7634

>  <Name> (1,322)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
JAK

>  <Form> (1,322)
Hydrochloride

>  <CAS> (1,322)
1369761-01-2

>  <URL> (1,322)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,323)
2931

>  <Formula> (1,323)
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>  <MolWeight> (1,323)
420.62516

>  <Cat> (1,323)
S7660

>  <Name> (1,323)
Obeticholic Acid

>  <Synonyms> (1,323)
INT-747, 6-ECDCA

>  <Target> (1,323)
FXR

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
459789-99-2

$$$$
RG7388.cdx
csChFnd80/10282011172D

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C31H29Cl2F2N3O4

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616.4824664

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Idasanutlin (RG-7388)

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
Mdm2

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
1229705-06-9

>  <URL> (1,324)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,325)
2933

>  <Formula> (1,325)
C18H28ClN3O5S

>  <MolWeight> (1,325)
433.95002

>  <Cat> (1,325)
S4430

>  <Name> (1,325)
Hydroxychloroquine Sulfate

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
Autophagy

>  <Form> (1,325)
Sulfate

>  <CAS> (1,325)
747-36-4

>  <URL> (1,325)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/10282011172D

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2935

>  <Formula> (1,326)
C18H25N5S2

>  <MolWeight> (1,326)
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>  <Cat> (1,326)
S7618

>  <Name> (1,326)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Histone Methyltransferase

>  <Form> (1,326)
Free Base

>  <CAS> (1,326)
1271738-62-5

>  <URL> (1,326)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,327)
2936

>  <Formula> (1,327)
C48H58N6Na3O8R+3

>  <MolWeight> (1,327)
915.97883

>  <Cat> (1,327)
S7678

>  <Name> (1,327)
LCZ696

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
RAAS

>  <Form> (1,327)
Sodium salt hydrate

>  <CAS> (1,327)
936623-90-4

>  <URL> (1,327)
http://www.selleckchem.com/products/lcz696.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,328)
2939

>  <Formula> (1,328)
C49H54F2N8O6

>  <MolWeight> (1,328)
888.9998664

>  <Cat> (1,328)
S7579

>  <Name> (1,328)
Ledipasvir (GS5885)

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
HCV Protease

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
1256388-51-8

>  <URL> (1,328)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
SP2509.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,329)
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>  <Formula> (1,329)
C19H20ClN3O5S

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>  <Cat> (1,329)
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>  <Name> (1,329)
SP2509

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
Histone Demethylase

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
1423715-09-6

>  <URL> (1,329)
http://www.selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/10282011172D

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Epigenetic Reader Domain

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1300031-52-0

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http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

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EI1

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Histone Methyltransferase

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1418308-27-6

>  <URL> (1,331)
http://www.selleckchem.com/products/ei1.html

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ML141

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Rho

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71203-35-5

>  <URL> (1,332)
http://www.selleckchem.com/products/ml141.html

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Histone Methyltransferase

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1374601-40-7

>  <URL> (1,333)
http://www.selleckchem.com/products/brd4770.html

$$$$
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>  <Name> (1,334)
PX-478 2HCl

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
HIF

>  <Form> (1,334)
Dihydrochlorid

>  <CAS> (1,334)
685898-44-6

>  <URL> (1,334)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,335)
2950

>  <Formula> (1,335)
C22H22O8

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414.40528

>  <Cat> (1,335)
S7668

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Picropodophyllin (PPP)

>  <Synonyms> (1,335)
AXL1717

>  <Target> (1,335)
IGF-1R

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
477-47-4

>  <URL> (1,335)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,336)
2951

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C17H13Cl2NO4

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S7679

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YK-4-279

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N/A

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DNA/RNA Synthesis

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
1037184-44-3

>  <URL> (1,336)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,337)
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C21H27N7O

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>  <Cat> (1,337)
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>  <Name> (1,337)
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>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
Adenosine Receptor

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
656820-32-5

>  <URL> (1,337)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
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955977-50-1

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NADPH oxidase

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Free Base

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1218942-37-0

>  <URL> (1,353)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/10282011172D

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SBE 13 HCl

>  <Synonyms> (1,354)
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PLK

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>  <CAS> (1,354)
1052532-15-6

>  <URL> (1,354)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Bikinin.cdx
csChFnd80/10282011172D

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188011-69-0

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Salirasib.cdx
csChFnd80/10282011172D

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Rho

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162520-00-5

>  <URL> (1,356)
http://www.selleckchem.com/products/salirasib.html

$$$$
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244240-24-2

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1515856-92-4

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GSK-3

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Free Base

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603288-22-8

>  <URL> (1,362)
http://www.selleckchem.com/products/ly2090314.html

$$$$
UNC0379.cdx
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413.5563

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S7570

>  <Name> (1,363)
UNC0379

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
Histone Methyltransferase

>  <Form> (1,363)
Free Base

>  <CAS> (1,363)
1620401-82-2

>  <URL> (1,363)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/10282011172D

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>  <Formula> (1,364)
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GSK-LSD1 2HCl

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Histone Demethylase

>  <Form> (1,364)
Dihydrochloride

>  <CAS> (1,364)
1431368-48-7

>  <URL> (1,364)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
GSK126.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,365)
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GSK126

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Histone Methyltransferase

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
1346574-57-9

>  <URL> (1,365)
http://www.selleckchem.com/products/gsk126.html

$$$$
Docetaxel Trihydrate.cdx
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>  <Mol_ID> (1,366)
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>  <Formula> (1,366)
C43H59NO17

>  <MolWeight> (1,366)
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>  <Cat> (1,366)
S7787

>  <Name> (1,366)
Docetaxel Trihydrate

>  <Synonyms> (1,366)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,366)
Microtubule Associated

>  <Form> (1,366)
Trihydrate

>  <CAS> (1,366)
148408-66-6

>  <URL> (1,366)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,367)
3003

>  <Formula> (1,367)
C20H19N5Na2O6R

>  <MolWeight> (1,367)
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S7785

>  <Name> (1,367)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,367)
LY-231514 Disodium Hydrate

>  <Target> (1,367)
DHFR

>  <Form> (1,367)
Disodium Hydrate

>  <CAS> (1,367)
357166-30-4

>  <URL> (1,367)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,368)
3004

>  <Formula> (1,368)
C20H25N5O3

>  <MolWeight> (1,368)
383.4442

>  <Cat> (1,368)
S7748

>  <Name> (1,368)
EPZ015666

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Histone Methyltransferase

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
1616391-65-1

>  <URL> (1,368)
http://www.selleckchem.com/products/epz015666.html

$$$$
LM-3572.cdx
csChFnd80/10282011172D

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 25 12  1  0  0  0  0
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
3007

>  <Formula> (1,369)
C22H27FN4O2

>  <MolWeight> (1,369)
398.4737832

>  <Cat> (1,369)
S7781

>  <Name> (1,369)
Sunitinib

>  <Synonyms> (1,369)
SU11248

>  <Target> (1,369)
PDGFR

>  <Form> (1,369)
Free Base

>  <CAS> (1,369)
557795-19-4

>  <URL> (1,369)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Erlotinib free Base.cdx
csChFnd80/10282011172D

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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,370)
3009

>  <Formula> (1,370)
C22H23N3O4

>  <MolWeight> (1,370)
393.43572

>  <Cat> (1,370)
S7786

>  <Name> (1,370)
Erlotinib

>  <Synonyms> (1,370)
CP358774, NSC 718781

>  <Target> (1,370)
EGFR

>  <Form> (1,370)
Free Base

>  <CAS> (1,370)
183321-74-6

>  <URL> (1,370)
http://www.selleckchem.com/products/erlotinib.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,371)
3012

>  <Formula> (1,371)
C24H30ClN7O2

>  <MolWeight> (1,371)
483.9937

>  <Cat> (1,371)
S1116

>  <Name> (1,371)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
CDK

>  <Form> (1,371)
Hydrochloride

>  <CAS> (1,371)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,371)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,372)
3013

>  <Formula> (1,372)
C26H35N7O6S

>  <MolWeight> (1,372)
573.6644

>  <Cat> (1,372)
S1579

>  <Name> (1,372)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
CDK

>  <Form> (1,372)
Isethionate

>  <CAS> (1,372)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,372)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/10282011172D

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1286739-19-2

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http://www.selleckchem.com/products/frax597.html

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Combretastatin A4.cdx
csChFnd80/10282011172D

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>  <Target> (1,378)
Microtubule Associated

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117048-59-6

>  <URL> (1,378)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
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>  <CAS> (1,379)
1093403-33-8

>  <URL> (1,379)
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>  <CAS> (1,380)
872573-93-8

>  <URL> (1,380)
http://www.selleckchem.com/products/ro-3306.html

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HDAC

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1440209-96-0

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http://www.selleckchem.com/products/brd73954.html

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EGFR

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850140-73-7

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http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
LY2409881.cdx
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I¦ÊB/IKK

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946518-60-1

>  <URL> (1,383)
http://www.selleckchem.com/products/ly2409881.html

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Akt

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1047644-62-1

>  <URL> (1,384)
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    6.0453    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    7.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8085    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
  1  7  1  1  0  0  0
  5  8  1  6  0  0  0
  2  9  1  6  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
 10 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
  9 37  1  0  0  0  0
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 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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 43 44  1  0  0  0  0
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 45 40  1  0  0  0  0
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 46 48  1  0  0  0  0
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 49 50  1  0  0  0  0
  7 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
3031

>  <Formula> (1,388)
C33H33N3O15

>  <MolWeight> (1,388)
711.62622

>  <Cat> (1,388)
S7363

>  <Name> (1,388)
BRD7552

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
Others

>  <Form> (1,388)
Free Base

>  <CAS> (1,388)
1137359-47-7

>  <URL> (1,388)
http://www.selleckchem.com/products/brd7552.html

$$$$
Purvalanol A.cdx
csChFnd80/10282011172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
3032

>  <Formula> (1,389)
C19H25ClN6O

>  <MolWeight> (1,389)
388.8944

>  <Cat> (1,389)
S7793

>  <Name> (1,389)
Purvalanol A

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
CDK

>  <Form> (1,389)
Free Base

>  <CAS> (1,389)
212844-53-6

>  <URL> (1,389)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
NU1025.cdx
csChFnd80/10282011172D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8558    2.1052    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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
3034

>  <Formula> (1,390)
C9H8N2O2

>  <MolWeight> (1,390)
176.17202

>  <Cat> (1,390)
S7730

>  <Name> (1,390)
NU1025

>  <Synonyms> (1,390)
NSC 696807

>  <Target> (1,390)
PARP

>  <Form> (1,390)
Free Base

>  <CAS> (1,390)
90417-38-2

>  <URL> (1,390)
http://www.selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/10282011172D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
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 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
3035

>  <Formula> (1,391)
C15H29N3O5

>  <MolWeight> (1,391)
331.40786

>  <Cat> (1,391)
S7156

>  <Name> (1,391)
Marimastat (BB-2516)

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
MMP

>  <Form> (1,391)
Free Base

>  <CAS> (1,391)
154039-60-8

>  <URL> (1,391)
http://www.selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8318    5.4041    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,392)
3036

>  <Formula> (1,392)
C14H19NO4

>  <MolWeight> (1,392)
265.30496

>  <Cat> (1,392)
S7409

>  <Name> (1,392)
Anisomycin

>  <Synonyms> (1,392)
Flagecidin 

>  <Target> (1,392)
JNK

>  <Form> (1,392)
Free Base

>  <CAS> (1,392)
22862-76-6

>  <URL> (1,392)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/10282011172D

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    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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301836-43-1

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934526-89-3

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AT7519 HCl

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CDK

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902135-91-5

>  <URL> (1,399)
http://www.selleckchem.com/products/at7519-hcl.html

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1134156-31-2

>  <URL> (1,400)
http://www.selleckchem.com/products/ver155008.html

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M  END
>  <Mol_ID> (1,401)
3048

>  <Formula> (1,401)
C31H33FN6O3

>  <MolWeight> (1,401)
556.6305232

>  <Cat> (1,401)
S7799

>  <Name> (1,401)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
p38 MAPK

>  <Form> (1,401)
Free Base

>  <CAS> (1,401)
945614-12-0

>  <URL> (1,401)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,402)
3049

>  <Formula> (1,402)
C33H33F3N8O7

>  <MolWeight> (1,402)
710.6597296

>  <Cat> (1,402)
S7444

>  <Name> (1,402)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
DNA/RNA Synthesis

>  <Form> (1,402)
trifluoroacetat

>  <CAS> (1,402)
1085412-37-8

>  <URL> (1,402)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
LY3009120.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,403)
3050

>  <Formula> (1,403)
C23H29FN6O

>  <MolWeight> (1,403)
424.5143632

>  <Cat> (1,403)
S7842

>  <Name> (1,403)
LY3009120

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Raf

>  <Form> (1,403)
Free Base

>  <CAS> (1,403)
1454682-72-4

>  <URL> (1,403)
http://www.selleckchem.com/products/ly3009120.html

$$$$
GSK J1.cdx
csChFnd80/10282011172D

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Histone Demethylase

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1373422-53-7

>  <URL> (1,404)
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csChFnd80/10282011172D

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HDAC

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Free Base

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926259-99-6

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http://www.selleckchem.com/products/bg45.html

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HTH-01-015.cdx
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AMPK

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Free Base

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1613724-42-7

>  <URL> (1,406)
http://www.selleckchem.com/products/hth-01-015.html

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BVD-523.cdx
csChFnd80/10282011172D

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ERK

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869886-67-9

>  <URL> (1,407)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

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BPTES

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314045-39-1

>  <URL> (1,408)
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Dorsomorphin.cdx
csChFnd80/10282011172D

 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
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M  END
>  <Mol_ID> (1,409)
3059

>  <Formula> (1,409)
C24H25N5O

>  <MolWeight> (1,409)
399.4882

>  <Cat> (1,409)
S7840

>  <Name> (1,409)
Dorsomorphin (Compound C)

>  <Synonyms> (1,409)
Compound C, BML-275

>  <Target> (1,409)
AMPK

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
866405-64-3

>  <URL> (1,409)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
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   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,410)
3060

>  <Formula> (1,410)
C21H22O4

>  <MolWeight> (1,410)
338.39698

>  <Cat> (1,410)
S7828

>  <Name> (1,410)
Licochalcone A

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Estrogen/progestogen Receptor

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
58749-22-7

>  <URL> (1,410)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/10282011172D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,411)
3061

>  <Formula> (1,411)
C21H30O6

>  <MolWeight> (1,411)
378.4593

>  <Cat> (1,411)
S7445

>  <Name> (1,411)
E3330

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
DNA/RNA Synthesis

>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
136164-66-4

>  <URL> (1,411)
http://www.selleckchem.com/products/e3330.html

$$$$
KC7F2.cdx
csChFnd80/10282011172D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,412)
3064

>  <Formula> (1,412)
C16H16Cl4N2O4S4

>  <MolWeight> (1,412)
570.38124

>  <Cat> (1,412)
S7946

>  <Name> (1,412)
KC7F2

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
HIF

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
927822-86-4

>  <URL> (1,412)
http://www.selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,413)
3065

>  <Formula> (1,413)
C5H4FN3O2

>  <MolWeight> (1,413)
157.1025632

>  <Cat> (1,413)
S7975

>  <Name> (1,413)
Favipiravir (T-705)

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
DNA/RNA Synthesis

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
259793-96-9

>  <URL> (1,413)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/10282011172D

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292632-98-5

>  <URL> (1,418)
http://www.selleckchem.com/products/l-685-458.html

$$$$
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>  <Cat> (1,419)
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>  <Name> (1,419)
RG7112 (RO5045337)

>  <Synonyms> (1,419)
RO5045337

>  <Target> (1,419)
Mdm2

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
939981-39-2

>  <URL> (1,419)
http://www.selleckchem.com/products/rg-7112.html

$$$$
O4I2.cdx
csChFnd80/10282011172D

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O4I2

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OCT

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165682-93-9

>  <URL> (1,420)
http://www.selleckchem.com/products/o4i2.html

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ASP015K.cdx
csChFnd80/10282011172D

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>  <Target> (1,421)
JAK

>  <Form> (1,421)
Free Base

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944118-01-8

>  <URL> (1,421)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/10282011172D

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Trk receptor

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1108743-60-7

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csChFnd80/10282011172D

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Autophagy

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1262888-28-7

>  <URL> (1,423)
http://www.selleckchem.com/products/spautin-1.html

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GSK621.cdx
csChFnd80/10282011172D

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AMPK

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1346607-05-3

>  <URL> (1,424)
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789-61-7

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175135-47-4

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>  <Formula> (1,431)
C24H20Cl2FN5O2

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VX-11e

>  <Synonyms> (1,431)
VTX-11e, Vertex-11e

>  <Target> (1,431)
ERK

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
896720-20-0

>  <URL> (1,431)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,432)
3102

>  <Formula> (1,432)
C13H14N6O

>  <MolWeight> (1,432)
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>  <Name> (1,432)
Voxtalisib (XL765, SAR245409)

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N/A

>  <Target> (1,432)
PI3K

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
934493-76-2

>  <URL> (1,432)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,433)
3103

>  <Formula> (1,433)
C15H18N4O5

>  <MolWeight> (1,433)
334.32722

>  <Cat> (1,433)
S8146

>  <Name> (1,433)
Mitomycin C

>  <Synonyms> (1,433)
N/A
N/A
N/A

>  <Target> (1,433)
DNA/RNA Synthesis

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
18451

>  <URL> (1,433)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,434)
3104

>  <Formula> (1,434)
C17H11ClN4O

>  <MolWeight> (1,434)
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>  <Cat> (1,434)
S7691

>  <Name> (1,434)
PS-1145

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
I¦ÊB/IKK

>  <Form> (1,434)
Free base

>  <CAS> (1,434)
431898-65-6

>  <URL> (1,434)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/10282011172D

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NVP-TNKS656

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N/A

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PARP

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Free Base

>  <CAS> (1,435)
1419949-20-4

>  <URL> (1,435)
http://www.selleckchem.com/products/nvp-tnks656.html

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LJI308.cdx
csChFnd80/10282011172D

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C21H18F2N2O2

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368.3766264

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LJI308

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N/A

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S6 Kinase

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Free Base

>  <CAS> (1,436)
1627709-94-7

>  <URL> (1,436)
http://www.selleckchem.com/products/lji308.html

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FG-2216.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,437)
3108

>  <Formula> (1,437)
C12H9ClN2O4

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280.66386

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FG-2216

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N/A

>  <Target> (1,437)
HIF

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Free Base

>  <CAS> (1,437)
223387-75-5

>  <URL> (1,437)
http://www.selleckchem.com/products/fg-2216.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/10282011172D

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3110

>  <Formula> (1,438)
C15H23ClFN3O4S

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>  <Cat> (1,438)
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>  <Name> (1,438)
Ripasudil (K-115)

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
ROCK

>  <Form> (1,438)
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>  <CAS> (1,438)
887375-67-9

>  <URL> (1,438)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
PX-12.cdx
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PX-12

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Thioredoxin

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Free Base

>  <CAS> (1,439)
141400-58-0

>  <URL> (1,439)
http://www.selleckchem.com/products/px-12.html

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>  <Target> (1,440)
CDK

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Free Base

>  <CAS> (1,440)
853299-07-7

>  <URL> (1,440)
http://www.selleckchem.com/products/k03861.html

$$$$
SGC707.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,441)
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C16H18N4O2

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S7832

>  <Name> (1,441)
SGC707

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Histone Methyltransferase

>  <Form> (1,441)
Free Base

>  <CAS> (1,441)
1687736-54-4

>  <URL> (1,441)
http://www.selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/10282011172D

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>  <Name> (1,442)
NSC59984

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
p53

>  <Form> (1,442)
Free Base

>  <CAS> (1,442)
803647-40-7

>  <URL> (1,442)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,443)
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>  <Formula> (1,443)
C32H46O8

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>  <Cat> (1,443)
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>  <Name> (1,443)
Cucurbitacin B

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Microtubule Associated

>  <Form> (1,443)
Free Base

>  <CAS> (1,443)
6199-67-3

>  <URL> (1,443)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,444)
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Z-VAD(OH)-FMK

>  <Synonyms> (1,444)
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>  <Target> (1,444)
Caspase

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
161401-82-7

>  <URL> (1,444)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/10282011172D

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HIF

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1154028-82-6

>  <URL> (1,445)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

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ROCK

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911417-87-3

>  <URL> (1,446)
http://www.selleckchem.com/products/kd025-(slx-2119).html

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ATM/ATR

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1198097-97-0

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GSK2879552 2HCl

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Histone Demethylase

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Dihydrochloride

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1401966-69-5

>  <URL> (1,448)
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Caspase

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1135695-98-5

>  <URL> (1,449)
http://www.selleckchem.com/products/q-vd-oph.html

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STAT

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Free Base

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111540-00-2

>  <URL> (1,450)
http://www.selleckchem.com/products/sta-21.html

$$$$
Daprodustat (GSK1278863).cdx
csChFnd80/10282011172D

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Daprodustat (GSK1278863)

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HIF

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Free Base

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960539-70-2

>  <URL> (1,451)
http://www.selleckchem.com/products/daprodustat.html

$$$$
MS023.cdx
csChFnd80/10282011172D

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MS023

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>  <Target> (1,452)
Histone Methyltransferase

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Free Base

>  <CAS> (1,452)
1831110-54-3

>  <URL> (1,452)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
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>  <Formula> (1,453)
C21H27N5O3

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mTOR

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Free Base

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1228013-30-6

>  <URL> (1,453)
http://www.selleckchem.com/products/cc-223.html

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Chaetocin.cdx
csChFnd80/10282011172D

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C30H28N6O6S4

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S8068

>  <Name> (1,454)
Chaetocin

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Histone Methyltransferase

>  <Form> (1,454)
Free Base

>  <CAS> (1,454)
28097-03-2

>  <URL> (1,454)
http://www.selleckchem.com/products/chaetocin.html

$$$$
LJH685.cdx
csChFnd80/10282011172D

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3137

>  <Formula> (1,455)
C22H21F2N3O

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381.4184464

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>  <Name> (1,455)
LJH685

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
S6 Kinase

>  <Form> (1,455)
Free Base

>  <CAS> (1,455)
1627710-50-2

>  <URL> (1,455)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,456)
3138

>  <Formula> (1,456)
C18H16Cl2F2N4O2

>  <MolWeight> (1,456)
429.2480464

>  <Cat> (1,456)
S7492

>  <Name> (1,456)
Uprosertib (GSK2141795)

>  <Synonyms> (1,456)
GSK795

>  <Target> (1,456)
Akt

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
1047634-65-0

>  <URL> (1,456)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,457)
3139

>  <Formula> (1,457)
C19H19ClN4O3

>  <MolWeight> (1,457)
386.83216

>  <Cat> (1,457)
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>  <Name> (1,457)
Wnt agonist 1

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Wnt/beta-catenin

>  <Form> (1,457)
Hydrochloride

>  <CAS> (1,457)
853220-52-7(free-base)

>  <URL> (1,457)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
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M  END
>  <Mol_ID> (1,462)
3148

>  <Formula> (1,462)
C38H40N10

>  <MolWeight> (1,462)
636.7912

>  <Cat> (1,462)
S8149

>  <Name> (1,462)
NSC348884

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
p53

>  <Form> (1,462)
Free Base

>  <CAS> (1,462)
81624-55-7

>  <URL> (1,462)
http://www.selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,463)
3149

>  <Formula> (1,463)
C19H27N5O6S

>  <MolWeight> (1,463)
453.51258

>  <Cat> (1,463)
S8195

>  <Name> (1,463)
Oclacitinib maleate

>  <Synonyms> (1,463)
PF-03394197

>  <Target> (1,463)
JAK

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
1640292-55-2

>  <URL> (1,463)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
PF-CBP1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,464)
3152

>  <Formula> (1,464)
C29H37ClN4O3

>  <MolWeight> (1,464)
525.08208

>  <Cat> (1,464)
S8180

>  <Name> (1,464)
PF-CBP1 HCL

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
Epigenetic Reader Domain

>  <Form> (1,464)
Hydrochloride

>  <URL> (1,464)
http://www.selleckchem.com/products/pf-cbp1.html

$$$$
LTX-315.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,465)
3154

>  <Formula> (1,465)
C78H106N18O9

>  <MolWeight> (1,465)
1439.79144

>  <Cat> (1,465)
S8199

>  <Name> (1,465)
LTX-315

>  <Synonyms> (1,465)
Oncopore

>  <Target> (1,465)
Others

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
1345407-05-7

>  <URL> (1,465)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,466)
3155

>  <Formula> (1,466)
C22H28N4O2

>  <MolWeight> (1,466)
380.48332

>  <Cat> (1,466)
S8111

>  <Name> (1,466)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (1,466)
EPZ015866, GSK3203591

>  <Target> (1,466)
Histone Methyltransferase

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
1616391-87-7

>  <URL> (1,466)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
Halofuginone.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,467)
3158

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C16H17BrClN3O3

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S8144

>  <Name> (1,467)
Halofuginone

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
55837-20-2

>  <URL> (1,467)
http://www.selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
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C23H25ClN2O

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380.9104

>  <Cat> (1,468)
S8209

>  <Name> (1,468)
HLCL-61 hydrochloride

>  <Synonyms> (1,468)
HLCL61

>  <Target> (1,468)
Histone Methyltransferase

>  <Form> (1,468)
Hydrochloride

>  <CAS> (1,468)
1158279-20-9

>  <URL> (1,468)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
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I-BRD9 (GSK602)

>  <Synonyms> (1,469)
GSK602

>  <Target> (1,469)
Epigenetic Reader Domain

>  <Form> (1,469)
Free Base

>  <CAS> (1,469)
1714146-59-4

>  <URL> (1,469)
http://www.selleckchem.com/products/i-brd9-gsk602.html

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PIK-III.cdx
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PIK-III

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VPS34-IN2

>  <Target> (1,470)
Autophagy

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
1383716-40-2

>  <URL> (1,470)
http://www.selleckchem.com/products/pik-iii.html

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Autophagy

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307538-42-7

>  <URL> (1,471)
http://www.selleckchem.com/products/smer28.html

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Free Base

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839707-37-8

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847591-62-2

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CDK

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2163056-91-3

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M  END
>  <Mol_ID> (1,480)
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>  <Formula> (1,480)
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>  <Name> (1,480)
PLX7904

>  <Synonyms> (1,480)
PB04

>  <Target> (1,480)
Raf

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
1393465-84-3

>  <URL> (1,480)
http://www.selleckchem.com/products/plx7904.html

$$$$
SCR7.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,481)
3183

>  <Formula> (1,481)
C18H12N4OS

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332.37908

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S7742

>  <Name> (1,481)
SCR7

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
DNA/RNA Synthesis

>  <Form> (1,481)
Free Base

>  <CAS> (1,481)
14892-97-8

>  <URL> (1,481)
http://www.selleckchem.com/products/scr7.html

$$$$
MRT68921.cdx
csChFnd80/10282011172D

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xHCl
M  END
>  <Mol_ID> (1,482)
3184

>  <Formula> (1,482)
C26H36N6O2R

>  <MolWeight> (1,482)
464.60304

>  <Cat> (1,482)
S7948

>  <Name> (1,482)
MRT67307 HCl

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
I¦ÊB/IKK

>  <Form> (1,482)
hydrochloride

>  <CAS> (1,482)
1190378-57-4 (free-base)

>  <URL> (1,482)
http://www.selleckchem.com/products/mrt67307.html

$$$$
MRT67307.cdx
csChFnd80/10282011172D

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XHCl
M  END
>  <Mol_ID> (1,483)
3185

>  <Formula> (1,483)
C25H34N6OR

>  <MolWeight> (1,483)
434.57706

>  <Cat> (1,483)
S7949

>  <Name> (1,483)
MRT68921 HCl

>  <Synonyms> (1,483)
N/A

>  <Target> (1,483)
Autophagy

>  <Form> (1,483)
hydrochloride

>  <CAS> (1,483)
1190379-70-4 (free base)

>  <URL> (1,483)
http://www.selleckchem.com/products/mrt68921.html

$$$$
SBI-0640756.cdx
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N/A

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ATPase

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Free Base

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370-86-5

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

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127373-66-4

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Casein Kinase

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186611-52-9

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http://www.selleckchem.com/products/ic261.html

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Epigenetic Reader Domain

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1883429-21-7

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Androgen Receptor

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1628316-74-4

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Histone Methyltransferase

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1527503-11-2

>  <URL> (1,490)
http://www.selleckchem.com/products/a-366.html

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PI3K

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1254036-66-2

>  <URL> (1,491)
http://www.selleckchem.com/products/gsk2292767.html

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Calcium Channel

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130495-35-1

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>  <Mol_ID> (1,493)
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>  <Formula> (1,493)
C19H13NO4

>  <MolWeight> (1,493)
319.31082

>  <Cat> (1,493)
S8289

>  <Name> (1,493)
NQDI-1

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
Caspase

>  <Form> (1,493)
Free Base

>  <CAS> (1,493)
175026-96-7

>  <URL> (1,493)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Tubercidin.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,494)
3215

>  <Formula> (1,494)
C11H14N4O4

>  <MolWeight> (1,494)
266.25326

>  <Cat> (1,494)
S8095

>  <Name> (1,494)
Tubercidin

>  <Synonyms> (1,494)
7-deaza-adenosine

>  <Target> (1,494)
DNA/RNA Synthesis

>  <Form> (1,494)
Free Base

>  <CAS> (1,494)
69-33-0

>  <URL> (1,494)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4605 Folic acid.cdx
csChFnd80/10282011172D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
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 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (1,495)
3218

>  <Formula> (1,495)
C19H19N7O6

>  <MolWeight> (1,495)
441.39746

>  <Cat> (1,495)
S4605

>  <Name> (1,495)
Folic acid

>  <Synonyms> (1,495)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,495)
Vitamin

>  <Form> (1,495)
Free Base

>  <CAS> (1,495)
59-30-3

>  <URL> (1,495)
http://www.selleckchem.com/products/folic-acid.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/10282011172D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,496)
3220

>  <Formula> (1,496)
C27H34ClNO2S

>  <MolWeight> (1,496)
472.08236

>  <Cat> (1,496)
S8236

>  <Name> (1,496)
MK-886 (L-663,536)

>  <Synonyms> (1,496)
L-663536

>  <Target> (1,496)
Lipoxygenase

>  <Form> (1,496)
Free Base

>  <CAS> (1,496)
118414-82-7

>  <URL> (1,496)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
S4606 Glutathione.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,497)
3223

>  <Formula> (1,497)
C10H17N3O6S

>  <MolWeight> (1,497)
307.32348

>  <Cat> (1,497)
S4606

>  <Name> (1,497)
Glutathione

>  <Synonyms> (1,497)
Isethion, Glutathion, Tathion

>  <Target> (1,497)
Others

>  <Form> (1,497)
Free Base

>  <CAS> (1,497)
70-18-8

>  <URL> (1,497)
http://www.selleckchem.com/products/glutathione.html

$$$$
IMR-1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,498)
3224

>  <Formula> (1,498)
C15H15NO5S2

>  <MolWeight> (1,498)
353.4133

>  <Cat> (1,498)
S8280

>  <Name> (1,498)
IMR-1

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Gamma-secretase

>  <Form> (1,498)
Free Base

>  <CAS> (1,498)
310456-65-6

>  <URL> (1,498)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,499)
3225

>  <Formula> (1,499)
C21H22N4O2

>  <MolWeight> (1,499)
362.42498

>  <Cat> (1,499)
S8248

>  <Name> (1,499)
IQ-1

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Wnt/beta-catenin

>  <Form> (1,499)
Free Base

>  <CAS> (1,499)
331001-62-8

>  <URL> (1,499)
http://www.selleckchem.com/products/iq-1.html

$$$$
RS-1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,500)
3227

>  <Formula> (1,500)
C20H16Br2N2O3S

>  <MolWeight> (1,500)
524.22564

>  <Cat> (1,500)
S8234

>  <Name> (1,500)
RS-1

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
Others

>  <Form> (1,500)
Free Base

>  <CAS> (1,500)
312756-74-4

>  <URL> (1,500)
http://www.selleckchem.com/products/rs-1.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/10282011172D

 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> (1,501)
3229

>  <Formula> (1,501)
C22H30N6O4S

>  <MolWeight> (1,501)
474.5764

>  <Cat> (1,501)
S4684

>  <Name> (1,501)
Sildenafil

>  <Synonyms> (1,501)
Revatio, UK-92480, Viagra

>  <Target> (1,501)
PDE

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
139755-83-2

>  <URL> (1,501)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,502)
3234

>  <Formula> (1,502)
C29H50O2

>  <MolWeight> (1,502)
430.7061

>  <Cat> (1,502)
S4686

>  <Name> (1,502)
Vitamin E

>  <Synonyms> (1,502)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,502)
COX,VEGFR

>  <Form> (1,502)
Free Base

>  <CAS> (1,502)
21590

>  <URL> (1,502)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,503)
3235

>  <Formula> (1,503)
C16H19N3O4S

>  <MolWeight> (1,503)
349.40476

>  <Cat> (1,503)
S4671

>  <Name> (1,503)
Cefradine

>  <Synonyms> (1,503)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,503)
Antifection

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
38821-53-3

>  <URL> (1,503)
http://www.selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,504)
3237

>  <Formula> (1,504)
C26H27F4N3O7

>  <MolWeight> (1,504)
569.5020928

>  <Cat> (1,504)
S7775

>  <Name> (1,504)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (1,504)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,504)
Caspase

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
254750-02-2

>  <URL> (1,504)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,505)
3239

>  <Formula> (1,505)
C15H10O4

>  <MolWeight> (1,505)
254.2375

>  <Cat> (1,505)
S8319

>  <Name> (1,505)
7,8-Dihydroxyflavone

>  <Synonyms> (1,505)
7,8-DHF

>  <Target> (1,505)
Trk receptor

>  <Form> (1,505)
Free Base

>  <CAS> (1,505)
38183-03-8

>  <URL> (1,505)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,506)
3240

>  <Formula> (1,506)
C26H28N4O4S

>  <MolWeight> (1,506)
492.58992

>  <Cat> (1,506)
S7625

>  <Name> (1,506)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,506)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,506)
PARP

>  <Form> (1,506)
4-?methylbenzen

>  <CAS> (1,506)
1038915-73-9

>  <URL> (1,506)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/10282011172D

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HDAC

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200626-61-5

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Akt

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1386874-06-1

>  <URL> (1,508)
http://www.selleckchem.com/products/ly3023414.html

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97-53-0

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1609402-14-3

>  <URL> (1,510)
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C28H50N4O7

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>  <Name> (1,511)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
Proteasome

>  <Form> (1,511)
Free Base

>  <CAS> (1,511)
134381-21-8

>  <URL> (1,511)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,512)
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>  <Formula> (1,512)
R

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Aprotinin

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N/A

>  <Target> (1,512)
Serine Protease

>  <CAS> (1,512)
9087-70-1

>  <URL> (1,512)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Verubecestat (MK-8931).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,513)
3253

>  <Formula> (1,513)
C19H18F5N5O5S

>  <MolWeight> (1,513)
523.433736

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>  <Name> (1,513)
Verubecestat (MK-8931) Trifluoroacetat

>  <Synonyms> (1,513)
MK-8931

>  <Target> (1,513)
BACE

>  <Form> (1,513)
Trifluoroacetat

>  <CAS> (1,513)
1286770-55-5(free base)

>  <URL> (1,513)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

$$$$
Saccharin 1-methylimidazole (SMI).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,514)
3254

>  <Formula> (1,514)
C11H11N3O3S

>  <MolWeight> (1,514)
265.28834

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S8326

>  <Name> (1,514)
Saccharin 1-methylimidazole (SMI)

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
DNA/RNA Synthesis

>  <Form> (1,514)
Free Base

>  <CAS> (1,514)
482333-74-4

>  <URL> (1,514)
http://www.selleckchem.com/products/saccharin-1-methylimidazole-smi.html

$$$$
PRIMA-1.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,515)
3255

>  <Formula> (1,515)
C9H15NO3

>  <MolWeight> (1,515)
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>  <Cat> (1,515)
S7723

>  <Name> (1,515)
PRIMA-1

>  <Synonyms> (1,515)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,515)
p53

>  <Form> (1,515)
Free Base

>  <CAS> (1,515)
5608-24-2

>  <URL> (1,515)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,516)
3257

>  <Formula> (1,516)
C28H29ClN4O3

>  <MolWeight> (1,516)
505.00786

>  <Cat> (1,516)
S7663

>  <Name> (1,516)
LY333531 HCl

>  <Synonyms> (1,516)
Ruboxistaurin

>  <Target> (1,516)
PKC

>  <Form> (1,516)
hydrochloride

>  <CAS> (1,516)
169939-93-9

>  <URL> (1,516)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/10282011172D

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PAK

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1232030-35-1

>  <URL> (1,517)
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Melphalan.cdx
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Free Base

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148-82-3

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

$$$$
SIS3.cdx
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SIS3 HCl

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N/A

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TGF-beta/Smad

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hydrochloride

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521984-48-5

>  <URL> (1,519)
http://www.selleckchem.com/products/sis3.html

$$$$
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   11.7330    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> (1,521)
3263

>  <Formula> (1,521)
C12H15N2O11V

>  <MolWeight> (1,521)
414.1958

>  <Cat> (1,521)
S8174

>  <Name> (1,521)
VO-Ohpic trihydrate

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
Others

>  <Form> (1,521)
trihydrate

>  <CAS> (1,521)
476310-60-8

>  <URL> (1,521)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/10282011172D

 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
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,522)
3266

>  <Formula> (1,522)
C8H12O4

>  <MolWeight> (1,522)
172.17848

>  <Cat> (1,522)
S4712

>  <Name> (1,522)
Diethylmaleate

>  <Target> (1,522)
Others

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
141-05-9

>  <URL> (1,522)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/10282011172D

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    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,523)
3267

>  <Formula> (1,523)
C20H23N3O3

>  <MolWeight> (1,523)
353.41492

>  <Cat> (1,523)
S8113

>  <Name> (1,523)
BI-9564

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
Epigenetic Reader Domain

>  <Form> (1,523)
Free Base

>  <CAS> (1,523)
1883429-22-8

>  <URL> (1,523)
http://www.selleckchem.com/products/bi-9564.html

$$$$
Shikonin.cdx
csChFnd80/10282011172D

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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (1,524)
3270

>  <Formula> (1,524)
C16H16O5

>  <MolWeight> (1,524)
288.29524

>  <Cat> (1,524)
S8279

>  <Name> (1,524)
Shikonin

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
Others

>  <Form> (1,524)
Free Base

>  <CAS> (1,524)
517-89-5

>  <URL> (1,524)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,525)
3272

>  <Formula> (1,525)
C17H11KN2O6S2

>  <MolWeight> (1,525)
442.50734

>  <Cat> (1,525)
S8327

>  <Name> (1,525)
KYA1797K

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
Wnt/beta-catenin

>  <Form> (1,525)
potassium salt

>  <CAS> (1,525)
1956356-56-1

>  <URL> (1,525)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/10282011172D

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>  <Synonyms> (1,530)
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>  <Target> (1,530)
JAK

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
1271022-90-2

>  <URL> (1,530)
http://www.selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/10282011172D

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>  <Formula> (1,531)
C36H42N6O

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574.75828

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S7575

>  <Name> (1,531)
LLY-507

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
Histone Methyltransferase

>  <Form> (1,531)
Free Base

>  <CAS> (1,531)
1793053-37-8

>  <URL> (1,531)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,532)
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>  <Formula> (1,532)
C23H22O6

>  <MolWeight> (1,532)
394.41718

>  <Cat> (1,532)
S8132

>  <Name> (1,532)
Deguelin

>  <Synonyms> (1,532)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,532)
Akt

>  <Form> (1,532)
Free Base

>  <CAS> (1,532)
522-17-8

>  <URL> (1,532)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/10282011172D

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3292

>  <Formula> (1,533)
C26H40O5

>  <MolWeight> (1,533)
432.5928

>  <Cat> (1,533)
S4709

>  <Name> (1,533)
Latanoprost

>  <Synonyms> (1,533)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,533)
GPR

>  <Form> (1,533)
Free Base

>  <CAS> (1,533)
130209-82-4

>  <URL> (1,533)
http://www.selleckchem.com/products/latanoprost.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10282011172D

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    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> (1,534)
3293

>  <Formula> (1,534)
C15H14O6

>  <MolWeight> (1,534)
290.26806

>  <Cat> (1,534)
S3974

>  <Name> (1,534)
(+)-Catechin hydrate

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Others

>  <Form> (1,534)
hydrate 

>  <CAS> (1,534)
225937-10-0

>  <URL> (1,534)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,535)
3294

>  <Formula> (1,535)
C18H20ClN5O4S

>  <MolWeight> (1,535)
437.9005

>  <Cat> (1,535)
S7518

>  <Name> (1,535)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Topoisomerase

>  <Form> (1,535)
hydrochloride

>  <CAS> (1,535)
175519-16-1

>  <URL> (1,535)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
CPI-637.cdx
csChFnd80/10282011172D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0956    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    3.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    4.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    5.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8736    6.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0850    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6889    7.7715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7367    6.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1774    9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    6.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  6  0  0  0
 19 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 10  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
3297

>  <Formula> (1,536)
C22H22N6O

>  <MolWeight> (1,536)
386.44968

>  <Cat> (1,536)
S8190

>  <Name> (1,536)
CPI-637

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Epigenetic Reader Domain

>  <Form> (1,536)
Free Base

>  <CAS> (1,536)
1884712-47-3

>  <URL> (1,536)
http://www.selleckchem.com/products/cpi-637.html

$$$$
Pamapimod.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
3299

>  <Formula> (1,537)
C19H20F2N4O4

>  <MolWeight> (1,537)
406.3833064

>  <Cat> (1,537)
S8125

>  <Name> (1,537)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
p38 MAPK

>  <Form> (1,537)
Free Base

>  <CAS> (1,537)
449811-01-2

>  <URL> (1,537)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,538)
3300

>  <Formula> (1,538)
C15H20O2

>  <MolWeight> (1,538)
232.3181

>  <Cat> (1,538)
S8318

>  <Name> (1,538)
Alantolactone

>  <Synonyms> (1,538)
helenin, helenine, Eupatal

>  <Target> (1,538)
Others

>  <Form> (1,538)
Free Base

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546-43-0

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

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Wnt/beta-catenin

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909089-13-0

>  <URL> (1,539)
http://www.selleckchem.com/products/skl2001.html

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N/A

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Histone Methyltransferase

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Free Base

>  <CAS> (1,540)
1801787-56-3

>  <URL> (1,540)
http://www.selleckchem.com/products/oicr-9429.html

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E3 Ligase

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Free Base

>  <CAS> (1,541)
1313363-54-0

>  <URL> (1,541)
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M  END
>  <Mol_ID> (1,542)
3308

>  <Formula> (1,542)
C27H33F3N4O3

>  <MolWeight> (1,542)
518.5711296

>  <Cat> (1,542)
S8353

>  <Name> (1,542)
CPI-1205

>  <Synonyms> (1,542)
CPI 1205, CPI1205

>  <Target> (1,542)
Histone Methyltransferase

>  <Form> (1,542)
Free Base

>  <CAS> (1,542)
1621862-70-1

>  <URL> (1,542)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
GSK269962.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,543)
3312

>  <Formula> (1,543)
C29H31ClN8O5

>  <MolWeight> (1,543)
607.06004

>  <Cat> (1,543)
S7687

>  <Name> (1,543)
GSK269962 HCl

>  <Synonyms> (1,543)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (1,543)
ROCK

>  <Form> (1,543)
hydrochloride

>  <CAS> (1,543)
850664-21-0(free base)

>  <URL> (1,543)
http://www.selleckchem.com/products/gsk269962.html

$$$$
NT157.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,544)
3313

>  <Formula> (1,544)
C16H14BrNO5S

>  <MolWeight> (1,544)
412.25506

>  <Cat> (1,544)
S8228

>  <Name> (1,544)
NT157

>  <Synonyms> (1,544)
N/A

>  <Target> (1,544)
IGF-1R

>  <Form> (1,544)
Free Base

>  <CAS> (1,544)
1384426-12-3

>  <URL> (1,544)
http://www.selleckchem.com/products/nt157.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (1,545)
3314

>  <Formula> (1,545)
C20H25N3O2

>  <MolWeight> (1,545)
339.4314

>  <Cat> (1,545)
S1073

>  <Name> (1,545)
BML210/CAY10433

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
HDAC

>  <Form> (1,545)
Free Base

>  <CAS> (1,545)
537034-17-6

>  <URL> (1,545)
http://www.selleck.cn/products/bml210-cay10433.html

$$$$
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M  END
>  <Mol_ID> (1,546)
3316

>  <Formula> (1,546)
C13H12N4S

>  <MolWeight> (1,546)
256.32618

>  <Cat> (1,546)
S8376

>  <Name> (1,546)
Rbin-1

>  <Synonyms> (1,546)
ribozinoindole-1

>  <Target> (1,546)
DNA/RNA Synthesis

>  <Form> (1,546)
Free Base

>  <CAS> (1,546)
328023-11-6

>  <URL> (1,546)
http://www.selleckchem.com/products/rbin-1.html

$$$$
BGP-15.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,547)
3319

>  <Formula> (1,547)
C14H24Cl2N4O2

>  <MolWeight> (1,547)
351.27196

>  <Cat> (1,547)
S8370

>  <Name> (1,547)
BGP-15 2HCl

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
PARP

>  <Form> (1,547)
dihydrochloride

>  <CAS> (1,547)
66611-37-8

>  <URL> (1,547)
http://www.selleckchem.com/products/bgp-15.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/10282011172D

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 14 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,548)
3320

>  <Formula> (1,548)
C17H9Cl2N3O2

>  <MolWeight> (1,548)
358.17826

>  <Cat> (1,548)
S8249

>  <Name> (1,548)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,548)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,548)
Hedgehog/Smoothened

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
302803-72-1

>  <URL> (1,548)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
CPI-455.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,549)
3322

>  <Formula> (1,549)
C16H15ClN4O

>  <MolWeight> (1,549)
314.7695

>  <Cat> (1,549)
S8287

>  <Name> (1,549)
CPI-455 HCl

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Histone Demethylase

>  <Form> (1,549)
hydrochloride

>  <CAS> (1,549)
1628208-23-0(free base)

>  <URL> (1,549)
http://www.selleckchem.com/products/cpi-455.html

$$$$
GDC-0084.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,550)
3324

>  <Formula> (1,550)
C18H22N8O2

>  <MolWeight> (1,550)
382.41968

>  <Cat> (1,550)
S8163

>  <Name> (1,550)
GDC-0084

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
PI3K

>  <Form> (1,550)
Free Base

>  <CAS> (1,550)
1382979-44-3

>  <URL> (1,550)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,551)
3325

>  <Formula> (1,551)
C27H26N2O4S

>  <MolWeight> (1,551)
474.57134

>  <Cat> (1,551)
S8403

>  <Name> (1,551)
MX69

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Mdm2

>  <Form> (1,551)
Free Base

>  <CAS> (1,551)
1005264-47-0

>  <URL> (1,551)
http://www.selleckchem.com/products/mx69.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,552)
3326

>  <Formula> (1,552)
C19H31N3O6

>  <MolWeight> (1,552)
397.46594

>  <Cat> (1,552)
S7420

>  <Name> (1,552)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (1,552)
Cathepsin B Inhibitor IV

>  <Target> (1,552)
Cysteine Protease

>  <Form> (1,552)
Free Base

>  <CAS> (1,552)
147859-80-1

>  <URL> (1,552)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

$$$$
NS-398 (NS398).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,553)
3327

>  <Formula> (1,553)
C13H18N2O5S

>  <MolWeight> (1,553)
314.35742

>  <Cat> (1,553)
S8433

>  <Name> (1,553)
NS-398 (NS398)

>  <Synonyms> (1,553)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,553)
COX

>  <Form> (1,553)
Free Base

>  <CAS> (1,553)
123653-11-2

>  <URL> (1,553)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
ML-7.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,554)
3328

>  <Formula> (1,554)
C15H18ClIN2O2S

>  <MolWeight> (1,554)
452.73809

>  <Cat> (1,554)
S8388

>  <Name> (1,554)
ML-7 HCl

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
Others

>  <Form> (1,554)
hydrochloride

>  <CAS> (1,554)
110448-33-4

>  <URL> (1,554)
http://www.selleckchem.com/products/ml-7.html

$$$$
UNC3866.cdx
csChFnd80/10282011172D

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Histone Methyltransferase

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Free Base

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1872382-47-2

>  <URL> (1,555)
http://www.selleckchem.com/products/unc3866.html

$$$$
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csChFnd80/10282011172D

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Transferase

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sodium salt

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828934-41-4

>  <URL> (1,556)
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DNA-PK

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Free Base

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1228013-15-7

>  <URL> (1,557)
http://www.selleckchem.com/products/cc-115.html

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mTOR

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1429639-50-8

>  <URL> (1,558)
http://www.selleckchem.com/products/cz415.html

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S8365

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Apoptozole

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Apoptosis Activator VII

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HSP

>  <Form> (1,559)
Free Base

>  <CAS> (1,559)
1054543-47-3

>  <URL> (1,559)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,560)
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>  <Formula> (1,560)
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S8334

>  <Name> (1,560)
XMU-MP-1

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
Hippo pathway

>  <Form> (1,560)
Free Base

>  <URL> (1,560)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,561)
3339

>  <Formula> (1,561)
C16H18Cl2N4O

>  <MolWeight> (1,561)
353.24632

>  <Cat> (1,561)
S7935

>  <Name> (1,561)
Y-39983 HCl

>  <Synonyms> (1,561)
Y-33075 HCl

>  <Target> (1,561)
ROCK

>  <Form> (1,561)
dihydrochloride

>  <CAS> (1,561)
173897-44-4

>  <URL> (1,561)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/10282011172D

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3340

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C10H17NO3

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APR-246 (PRIMA-1MET)

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N/A

>  <Target> (1,562)
p53

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Free Base

>  <CAS> (1,562)
5291-32-7

>  <URL> (1,562)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
MS049.cdx
csChFnd80/10282011172D

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>  <Name> (1,563)
MS049

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
Histone Methyltransferase

>  <Form> (1,563)
dihydrochloride

>  <CAS> (1,563)
1502816-23-0(free base)

>  <URL> (1,563)
http://www.selleckchem.com/products/ms049.html

$$$$
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CeMMEC1 HCl

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DNA/RNA Synthesis

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hydrochloride

>  <CAS> (1,564)
440662-09-9(free base)

>  <URL> (1,564)
http://www.selleckchem.com/products/cemmec1.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/10282011172D

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ZINC00881524 (ROCK inhibitor)

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ROCK

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Free Base

>  <CAS> (1,565)
557782-81-7

>  <URL> (1,565)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

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STO-609.cdx
csChFnd80/10282011172D

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CaMK

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Free Base

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52029-86-4

>  <URL> (1,566)
http://www.selleckchem.com/products/sto-609.html

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BACE

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Free Base

>  <CAS> (1,567)
1383982-64-6

>  <URL> (1,567)
http://www.selleckchem.com/products/azd3293-ly3314814.html

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SRT2183.cdx
csChFnd80/10282011172D

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1001908-89-9

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UNC0638.cdx
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Histone Methyltransferase

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1255580-76-7

>  <URL> (1,569)
http://www.selleckchem.com/products/unc0638.html

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PI3K

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1254036-71-9

>  <URL> (1,570)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/10282011172D

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Thrombin

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Sodium salt

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24276-84-4

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$$$$
Monastrol.cdx
csChFnd80/10282011172D

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Kinesin

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Free Base

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329689-23-8

>  <URL> (1,572)
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>  <Mol_ID> (1,573)
3353

>  <Formula> (1,573)
C22H23F3N4O4

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464.4376296

>  <Cat> (1,573)
S7169

>  <Name> (1,573)
LY3039478

>  <Synonyms> (1,573)
N/A

>  <Target> (1,573)
Gamma-secretase

>  <Form> (1,573)
Free Base

>  <CAS> (1,573)
1421438-81-4

>  <URL> (1,573)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,574)
3354

>  <Formula> (1,574)
C9H10O5

>  <MolWeight> (1,574)
198.1727

>  <Cat> (1,574)
S4741

>  <Name> (1,574)
Danshensu

>  <Synonyms> (1,574)
Salvianic acid A

>  <Target> (1,574)
P450

>  <Form> (1,574)
Free Base

>  <CAS> (1,574)
76822-21-4

>  <URL> (1,574)
http://www.selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,575)
3355

>  <Formula> (1,575)
C25H40Cl2N4O3

>  <MolWeight> (1,575)
515.5161

>  <Cat> (1,575)
S7820

>  <Name> (1,575)
EPZ020411 2HCl

>  <Synonyms> (1,575)
N/A

>  <Target> (1,575)
Histone Methyltransferase

>  <Form> (1,575)
dihydrochloride

>  <CAS> (1,575)
1700663-41-7(free base)

>  <URL> (1,575)
http://www.selleckchem.com/products/epz020411.html

$$$$
GSK583.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,576)
3359

>  <Formula> (1,576)
C20H19FN4O2S

>  <MolWeight> (1,576)
398.4538632

>  <Cat> (1,576)
S8261

>  <Name> (1,576)
GSK583

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
NF-¦ÊB

>  <Form> (1,576)
Free Base

>  <CAS> (1,576)
1346547-00-9

>  <URL> (1,576)
http://www.selleckchem.com/products/gsk583.html

$$$$
1400W.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,577)
3361

>  <Formula> (1,577)
C10H17Cl2N3

>  <MolWeight> (1,577)
250.16808

>  <Cat> (1,577)
S8337

>  <Name> (1,577)
1400W 2HCl

>  <Synonyms> (1,577)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,577)
Others

>  <Form> (1,577)
dihydrochloride

>  <CAS> (1,577)
214358-33-5

>  <URL> (1,577)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,578)
3362

>  <Formula> (1,578)
C27H25ClN6

>  <MolWeight> (1,578)
468.9806

>  <Cat> (1,578)
S8339

>  <Name> (1,578)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,578)
Miransertib

>  <Target> (1,578)
Akt

>  <Form> (1,578)
hydrochloride

>  <CAS> (1,578)
1313883-00-9

>  <URL> (1,578)
http://www.selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,579)
3364

>  <Formula> (1,579)
C21H25N7O

>  <MolWeight> (1,579)
391.4695

>  <Cat> (1,579)
S8456

>  <Name> (1,579)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
PI3K

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
1383716-46-8

>  <URL> (1,579)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
KRIBB11.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,580)
3365

>  <Formula> (1,580)
C13H12N6O2

>  <MolWeight> (1,580)
284.27338

>  <Cat> (1,580)
S8402

>  <Name> (1,580)
KRIBB11

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
HSP (e.g. HSP90)

>  <Form> (1,580)
Free Base

>  <CAS> (1,580)
342639-96-7

>  <URL> (1,580)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,581)
3366

>  <Formula> (1,581)
C29H27F5N2O6S

>  <MolWeight> (1,581)
626.591496

>  <Cat> (1,581)
S7769

>  <Name> (1,581)
BP-1-102

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
STAT

>  <Form> (1,581)
Free Base

>  <CAS> (1,581)
1334493-07-0

>  <URL> (1,581)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
MI-463.cdx
csChFnd80/10282011172D

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Histone Methyltransferase

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1628317-18-9

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113906-27-7

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1453834-21-3

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1105698-15-4

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170632-47-0

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Immunology & Inflammation related

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73069-13-3
73069-13-3

>  <URL> (1,595)
http://www.selleckchem.com/products/atractylenolide-i.html

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ABBV-075 (Mivebresib)

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
Epigenetic Reader Domain

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
1445993-26-9

>  <URL> (1,596)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/10282011172D

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Citarinostat (ACY-241)

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HDAC-IN-2

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HDAC

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Free Base

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1316215-12-9

>  <URL> (1,597)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/10282011172D

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>  <Formula> (1,598)
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>  <Name> (1,598)
Hydroxyfasudil (HA-1100)HCl

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N/A

>  <Target> (1,598)
ROCK

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hydrochloride

>  <CAS> (1,598)
155558-32-0 (HCl salt)

>  <URL> (1,598)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$

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M  END
>  <Mol_ID> (1,603)
3403

>  <Formula> (1,603)
C22H17N3O

>  <MolWeight> (1,603)
339.38988

>  <Cat> (1,603)
S8434

>  <Name> (1,603)
B02

>  <Synonyms> (1,603)
N/A

>  <Target> (1,603)
DNA/RNA Synthesis

>  <Form> (1,603)
Free Base

>  <CAS> (1,603)
1290541-46-6

>  <URL> (1,603)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,604)
3404

>  <Formula> (1,604)
C23H26Cl2N2O2S

>  <MolWeight> (1,604)
465.43574

>  <Cat> (1,604)
S7648

>  <Name> (1,604)
OTS964

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Others

>  <Form> (1,604)
dihydrochloride

>  <CAS> (1,604)
1338545-07-5(HCl salt)

>  <URL> (1,604)
http://www.selleckchem.com/products/ots964.html

$$$$
PD-166866.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,605)
3406

>  <Formula> (1,605)
C20H24N6O3

>  <MolWeight> (1,605)
396.44296

>  <Cat> (1,605)
S8493

>  <Name> (1,605)
PD-166866

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
FGFR

>  <Form> (1,605)
Free Base

>  <CAS> (1,605)
192705-79-6

>  <URL> (1,605)
http://www.selleckchem.com/products/pd-166866.html

$$$$
LF3.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,606)
3409

>  <Formula> (1,606)
C20H24N4O2S2

>  <MolWeight> (1,606)
416.56016

>  <Cat> (1,606)
S8474

>  <Name> (1,606)
LF3

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Wnt/beta-catenin

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
664969-54-4

>  <URL> (1,606)
http://www.selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
csChFnd80/10282011172D

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SRT3025 HCl

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Sirtuin activator

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hydrochloride

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2070015-26-6

>  <URL> (1,611)
http://www.selleckchem.com/products/srt3025.html

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Epigenetic Reader Domain

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2083627-02-3

>  <URL> (1,612)
http://www.selleckchem.com/products/eed226.html

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Histone Methyltransferase

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1392399-03-9

>  <URL> (1,613)
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DNA-PK

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1943733-16-1

>  <URL> (1,614)
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Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

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Caspase

>  <Form> (1,618)
free base

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169332-60-9

>  <URL> (1,618)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Verubecestat (MK-8931).cdx
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1286770-55-5

>  <URL> (1,619)
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A-196.cdx
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1982372-88-2

>  <URL> (1,620)
http://www.selleckchem.com/products/a-196.html

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SGC2085.cdx
csChFnd80/10282011172D

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CARM1

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1821908-48-8

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1366002-50-7

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Lys05

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
Autophagy

>  <Form> (1,635)
Trihydrochloride

>  <CAS> (1,635)
1391426-24-6

>  <URL> (1,635)
http://www.selleckchem.com/products/lys05.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,636)
3463

>  <Formula> (1,636)
C22H28O7

>  <MolWeight> (1,636)
404.45352

>  <Cat> (1,636)
S8558

>  <Name> (1,636)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
hSGLT2

>  <Form> (1,636)
hydrate 

>  <CAS> (1,636)
1201913-82-7

>  <URL> (1,636)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,637)
3465

>  <Formula> (1,637)
C19H17N5O3

>  <MolWeight> (1,637)
363.36998

>  <Cat> (1,637)
S8581

>  <Name> (1,637)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
PI3K¦Á 

>  <Form> (1,637)
Free base

>  <CAS> (1,637)
1268454-23-4

>  <URL> (1,637)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/10282011172D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,638)
3467

>  <Formula> (1,638)
C2HCl2NaO2

>  <MolWeight> (1,638)
150.92391

>  <Cat> (1,638)
S8615

>  <Name> (1,638)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,638)
bichloroacetic acid, BCA

>  <Target> (1,638)
PDK

>  <Form> (1,638)
sodium salt

>  <CAS> (1,638)
2156-56-1

>  <URL> (1,638)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,639)
3469

>  <Formula> (1,639)
C15H14Cl3N3O4

>  <MolWeight> (1,639)
406.64836

>  <Cat> (1,639)
S8561

>  <Name> (1,639)
HJC0152

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
STAT3

>  <Form> (1,639)
hydrochloride

>  <CAS> (1,639)
1420290-99-8

>  <URL> (1,639)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,640)
3470

>  <Formula> (1,640)
C14H11ClN6O3

>  <MolWeight> (1,640)
346.72854

>  <Cat> (1,640)
S8596

>  <Name> (1,640)
Autophinib

>  <Synonyms> (1,640)
N/A

>  <Target> (1,640)
autophagy

>  <Form> (1,640)
free base

>  <CAS> (1,640)
1644443-47-9

>  <URL> (1,640)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/10282011172D

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Autophagy

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free base

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1859141-26-6

>  <URL> (1,645)
http://www.selleckchem.com/products/roc-325.html

$$$$
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csChFnd80/10282011172D

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Chk2 Inhibitor II (BML-277)

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N/A

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Chk2

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free base

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516480-79-8

>  <URL> (1,646)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/10282011172D

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LY3214996

>  <Synonyms> (1,647)
N/A

>  <Target> (1,647)
ERK1,ERK2

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free base

>  <CAS> (1,647)
1951483-29-6

>  <URL> (1,647)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/10282011172D

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N/A

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iNOS

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sulfate

>  <CAS> (1,648)
867-44-7

>  <URL> (1,648)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/10282011172D

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>  <Formula> (1,649)
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>  <MolWeight> (1,649)
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>  <Cat> (1,649)
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>  <Name> (1,649)
ACSS2 inhibitor

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
ACSS2

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free base

>  <CAS> (1,649)
508186-14-9

>  <URL> (1,649)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/10282011172D

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>  <Formula> (1,650)
C3H17Na2O11P

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¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (1,650)
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>  <Target> (1,650)
phosphotase

>  <Form> (1,650)
sodium salt hydrate

>  <CAS> (1,650)
13408-09-8

>  <URL> (1,650)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
PF-06409577.cdx
csChFnd80/10282011172D

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S8335

>  <Name> (1,651)
PF-06409577

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (1,651)
free base

>  <CAS> (1,651)
1467057-23-3

>  <URL> (1,651)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/10282011172D

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A   33
n
M  END
>  <Mol_ID> (1,652)
3499

>  <Formula> (1,652)
C16H27NO14RS

>  <MolWeight> (1,652)
489.44888

>  <Cat> (1,652)
S2416

>  <Name> (1,652)
Chondroitin sulfate

>  <Synonyms> (1,652)
N/A

>  <Target> (1,652)
Others

>  <Form> (1,652)
sulfate

>  <CAS> (1,652)
9007-28-7

>  <URL> (1,652)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
MKC-3946.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,653)
3501

>  <Formula> (1,653)
C21H20N2O3S

>  <MolWeight> (1,653)
380.4601

>  <Cat> (1,653)
S8286

>  <Name> (1,653)
MKC-3946

>  <Synonyms> (1,653)
N/A

>  <Target> (1,653)
IRE1¦Á endoribonuclease

>  <Form> (1,653)
free base

>  <CAS> (1,653)
1093119-54-0

>  <URL> (1,653)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3669 Carmustine.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,654)
3504

>  <Formula> (1,654)
C5H9Cl2N3O2

>  <MolWeight> (1,654)
214.04986

>  <Cat> (1,654)
S3669

>  <Name> (1,654)
Carmustine

>  <Synonyms> (1,654)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,654)
Others

>  <Form> (1,654)
free base

>  <CAS> (1,654)
154-93-8

>  <URL> (1,654)
http://www.selleckchem.com/products/carmustine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,655)
3507

>  <Formula> (1,655)
C12H8ClI

>  <MolWeight> (1,655)
314.54939

>  <Cat> (1,655)
S8639

>  <Name> (1,655)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
NADPH oxidase

>  <Form> (1,655)
chloride

>  <CAS> (1,655)
4673-26-1

>  <URL> (1,655)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/10282011172D

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No

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1616392-22-3

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M  END
>  <Mol_ID> (1,668)
3535

>  <Formula> (1,668)
C31H52O3

>  <MolWeight> (1,668)
472.74278

>  <Cat> (1,668)
S3681

>  <Name> (1,668)
Vitamin E Acetate

>  <Synonyms> (1,668)
Tocopherol acetate

>  <Target> (1,668)
Others

>  <Form> (1,668)
free base

>  <CAS> (1,668)
58-95-7

>  <URL> (1,668)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,669)
3541

>  <Formula> (1,669)
C7H14N2O3

>  <MolWeight> (1,669)
174.19766

>  <Cat> (1,669)
S3852

>  <Name> (1,669)
L-Theanine

>  <Synonyms> (1,669)
N/A

>  <Target> (1,669)
Others

>  <Form> (1,669)
free base

>  <CAS> (1,669)
3081-61-6

>  <URL> (1,669)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,670)
3543

>  <Formula> (1,670)
C38H44N2O6

>  <MolWeight> (1,670)
624.76576

>  <Cat> (1,670)
S5144

>  <Name> (1,670)
Neferine

>  <Synonyms> (1,670)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,670)
Others

>  <Form> (1,670)
free base

>  <CAS> (1,670)
2292-16-2

>  <URL> (1,670)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,671)
3547

>  <Formula> (1,671)
C10H14O

>  <MolWeight> (1,671)
150.21756

>  <Cat> (1,671)
S5157

>  <Name> (1,671)
Thymol

>  <Synonyms> (1,671)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (1,671)
Others

>  <Form> (1,671)
free base

>  <CAS> (1,671)
89-83-8

>  <URL> (1,671)
http://www.selleckchem.com/products/thymol.html

$$$$
CA3.cdx
csChFnd80/10282011172D

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>  <Formula> (1,672)
C23H27N3O5S2

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489.60758

>  <Cat> (1,672)
S8661

>  <Name> (1,672)
CA3

>  <Synonyms> (1,672)
N/A

>  <Target> (1,672)
YAP/TEAD interaction

>  <Form> (1,672)
free base

>  <CAS> (1,672)
300802-28-2

>  <URL> (1,672)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,673)
3552

>  <Formula> (1,673)
C19H12F5N5

>  <MolWeight> (1,673)
405.324096

>  <Cat> (1,673)
S8662

>  <Name> (1,673)
PTC-028

>  <Synonyms> (1,673)
N/A

>  <Target> (1,673)
BMI-1

>  <Form> (1,673)
free base

>  <CAS> (1,673)
1782970-28-8

>  <URL> (1,673)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,674)
3558

>  <Formula> (1,674)
C6H11NO2S

>  <MolWeight> (1,674)
161.22204

>  <Cat> (1,674)
S4791

>  <Name> (1,674)
S-allyl-L-cysteine

>  <Synonyms> (1,674)
S-Allylcysteine

>  <Target> (1,674)
Others

>  <Form> (1,674)
free base

>  <CAS> (1,674)
21593-77-1

>  <URL> (1,674)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5133 Sodium erythorbate.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,675)
3561

>  <Formula> (1,675)
C6H7NaO6

>  <MolWeight> (1,675)
198.10595

>  <Cat> (1,675)
S5133

>  <Name> (1,675)
Sodium erythorbate

>  <Synonyms> (1,675)
D-Isoascorbate, Erythorbic acid sodium salt, Araboascorbic acid monosodium salt, Erbit N, Eribate N

>  <Target> (1,675)
Others

>  <Form> (1,675)
sodium salt

>  <CAS> (1,675)
6381-77-7

>  <URL> (1,675)
http://www.selleckchem.com/products/sodium-erythorbate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/10282011172D

  8  7  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,676)
3563

>  <Formula> (1,676)
C4H9NO2S

>  <MolWeight> (1,676)
135.18476

>  <Cat> (1,676)
S4786

>  <Name> (1,676)
S-Methyl-L-cysteine

>  <Synonyms> (1,676)
 S-Methylcysteine

>  <Target> (1,676)
Others

>  <Form> (1,676)
free base

>  <CAS> (1,676)
1187-84-4

>  <URL> (1,676)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
LLY-283.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,677)
3566

>  <Formula> (1,677)
C17H18N4O4

>  <MolWeight> (1,677)
342.34922

>  <Cat> (1,677)
S8479

>  <Name> (1,677)
LLY-283

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
PRMT5

>  <Form> (1,677)
free base

>  <CAS> (1,677)
2040291-27-6

>  <URL> (1,677)
http://www.selleckchem.com/products/lly-283.html

$$$$
IPI-3063.cdx
csChFnd80/10282011172D

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    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,678)
3567

>  <Formula> (1,678)
C25H25N7O2

>  <MolWeight> (1,678)
455.5117

>  <Cat> (1,678)
S7335

>  <Name> (1,678)
IPI-3063

>  <Synonyms> (1,678)
N/A

>  <Target> (1,678)
p110¦Ä

>  <Form> (1,678)
free base

>  <CAS> (1,678)
1425043-73-7

>  <URL> (1,678)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/10282011172D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
3572

>  <Formula> (1,679)
C6H6O4

>  <MolWeight> (1,679)
142.10944

>  <Cat> (1,679)
S5174

>  <Name> (1,679)
Kojic acid

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Tyrosinase

>  <Form> (1,679)
free base

>  <CAS> (1,679)
501-30-4

>  <URL> (1,679)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/10282011172D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,680)
3576

>  <Formula> (1,680)
C22H20N2O4

>  <MolWeight> (1,680)
376.4052

>  <Cat> (1,680)
S5111

>  <Name> (1,680)
7-Ethylcamptothecin

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
Others

>  <Form> (1,680)
free base

>  <CAS> (1,680)
78287-27-1

>  <URL> (1,680)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/10282011172D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,681)
3579

>  <Formula> (1,681)
C6H6Na3O9P

>  <MolWeight> (1,681)
322.049511

>  <Cat> (1,681)
S5115

>  <Name> (1,681)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (1,681)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (1,681)
Others

>  <Form> (1,681)
sodium salt

>  <CAS> (1,681)
66170-10-3

>  <URL> (1,681)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/10282011172D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   10.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    8.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600   11.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    9.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6151   13.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2526   13.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 18 22  1  0  0  0  0
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 22 25  1  0  0  0  0
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 23 25  2  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  2  0  0  0  0
 31 32  2  0  0  0  0
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 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,682)
3580

>  <Formula> (1,682)
C33H36N4O6

>  <MolWeight> (1,682)
584.66214

>  <Cat> (1,682)
S5116

>  <Name> (1,682)
Bilibubin

>  <Synonyms> (1,682)
N/A

>  <Target> (1,682)
Others

>  <Form> (1,682)
free base

>  <CAS> (1,682)
635-65-4

>  <URL> (1,682)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,683)
3582

>  <Formula> (1,683)
C15H19N5O

>  <MolWeight> (1,683)
285.34426

>  <Cat> (1,683)
S8538

>  <Name> (1,683)
PF-06651600

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
JAK3 

>  <Form> (1,683)
free base

>  <CAS> (1,683)
1792180-81-4

>  <URL> (1,683)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
M  END
>  <Mol_ID> (1,684)
3583

>  <Formula> (1,684)
C10H12O5

>  <MolWeight> (1,684)
212.19928

>  <Cat> (1,684)
S5113

>  <Name> (1,684)
Propyl gallate

>  <Synonyms> (1,684)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,684)
Others

>  <Form> (1,684)
free base

>  <CAS> (1,684)
121-79-9

>  <URL> (1,684)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5162 Isovanillic acid.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8343    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2562    3.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    5.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
3585

>  <Formula> (1,685)
C8H8O4

>  <MolWeight> (1,685)
168.14672

>  <Cat> (1,685)
S5162

>  <Name> (1,685)
Isovanillic acid

>  <Synonyms> (1,685)
Acide isovanillique, 3-Hydroxyanisic acid, 3-Hydroxy-p-anisic acid

>  <Target> (1,685)
Others

>  <Form> (1,685)
free base

>  <CAS> (1,685)
645-08-9

>  <URL> (1,685)
http://www.selleckchem.com/products/isovanillic-acid.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/10282011172D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0159    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7152    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1160    8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8153    9.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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
M  END
>  <Mol_ID> (1,686)
3591

>  <Formula> (1,686)
C17H28O6

>  <MolWeight> (1,686)
328.40062

>  <Cat> (1,686)
S5127

>  <Name> (1,686)
Spiculisporic Acid

>  <Synonyms> (1,686)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (1,686)
Others

>  <Form> (1,686)
free base

>  <CAS> (1,686)
469-77-2

>  <URL> (1,686)
http://www.selleckchem.com/products/spiculisporic-acid.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/10282011172D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
3598

>  <Formula> (1,687)
C22H24N2O8

>  <MolWeight> (1,687)
444.43456

>  <Cat> (1,687)
S5159

>  <Name> (1,687)
Doxycycline

>  <Synonyms> (1,687)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (1,687)
Antifection

>  <Form> (1,687)
free base

>  <CAS> (1,687)
564-25-0

>  <URL> (1,687)
http://www.selleckchem.com/products/doxycycline.html

$$$$
UNC0642.cdx
csChFnd80/10282011172D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.0373    4.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0956    0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4650    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1650    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2282    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1481677-78-4

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http://www.selleckchem.com/products/unc0642.html

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NGP 555.cdx
csChFnd80/10282011172D

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¦Ã-secretase

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1304630-27-0

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S3989 L-Hisidine.cdx
csChFnd80/10282011172D

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71-00-1

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http://www.selleckchem.com/products/l-hisidine.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/10282011172D

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pancreatic lipase

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282526-98-1

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$$$$
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3604

>  <Formula> (1,692)
C30H38N8O2

>  <MolWeight> (1,692)
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>  <Cat> (1,692)
S8607

>  <Name> (1,692)
JQ-EZ-05 (JQEZ5)

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
EZH1,EZH2

>  <Form> (1,692)
free base

>  <CAS> (1,692)
1913252-04-6

>  <URL> (1,692)
http://www.selleckchem.com/products/jq-ez-05-jqez5.html

$$$$
2-D08.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,693)
3608

>  <Formula> (1,693)
C15H10O5

>  <MolWeight> (1,693)
270.2369

>  <Cat> (1,693)
S8696

>  <Name> (1,693)
2-D08
2-D08

>  <Synonyms> (1,693)
2',3',4'-trihydroxy flavone

>  <Target> (1,693)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (1,693)
free base

>  <CAS> (1,693)
144707-18-6

>  <URL> (1,693)
http://selleckchem.com/products/2-d08.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,694)
3616

>  <Formula> (1,694)
C25H27N5O10

>  <MolWeight> (1,694)
557.50938

>  <Cat> (1,694)
S5059

>  <Name> (1,694)
Pixantrone Maleate

>  <Synonyms> (1,694)
BBR-2778

>  <Target> (1,694)
Topoisomerase

>  <Form> (1,694)
dimaleate

>  <CAS> (1,694)
144675-97-8

>  <URL> (1,694)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5063 Trelagliptin succinate.cdx
csChFnd80/10282011172D

 34 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,695)
3617

>  <Formula> (1,695)
C22H26FN5O6

>  <MolWeight> (1,695)
475.4701432

>  <Cat> (1,695)
S5063

>  <Name> (1,695)
Trelagliptin succinate

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
DPP-4

>  <Form> (1,695)
succinate

>  <CAS> (1,695)
1029877-94-8

>  <URL> (1,695)
http://selleckchem.com/products/trelagliptin-succinate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,696)
3629

>  <Formula> (1,696)
C13H16N4O2

>  <MolWeight> (1,696)
260.29174

>  <Cat> (1,696)
S5200

>  <Name> (1,696)
Diaveridine

>  <Synonyms> (1,696)
AI3-23935, CCRIS-3784

>  <Target> (1,696)
DHFR

>  <Form> (1,696)
free base

>  <CAS> (1,696)
5355-16-8

>  <URL> (1,696)
http://selleckchem.com/products/diaveridine.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/10282011172D

 40 45  0  0  0  0  0  0  0  0999 V2000
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3638

>  <Formula> (1,697)
C26H23F4N9O

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553.5141328

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S7812

>  <Name> (1,697)
Itacitinib (INCB39110)

>  <Synonyms> (1,697)
N/A

>  <Target> (1,697)
JAK

>  <Form> (1,697)
free base

>  <CAS> (1,697)
1334298-90-6

>  <URL> (1,697)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,698)
3641

>  <Formula> (1,698)
C26H20N6O

>  <MolWeight> (1,698)
432.4766

>  <Cat> (1,698)
S8645

>  <Name> (1,698)
IWP-O1

>  <Synonyms> (1,698)
N/A

>  <Target> (1,698)
Wnt/beta-catenin

>  <Form> (1,698)
free base

>  <CAS> (1,698)
2074607-48-8

>  <URL> (1,698)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,699)
3646

>  <Formula> (1,699)
C22H24ClFN4

>  <MolWeight> (1,699)
398.9041632

>  <Cat> (1,699)
S5058

>  <Name> (1,699)
Revaprazan Hydrochloride

>  <Synonyms> (1,699)
YH1885

>  <Target> (1,699)
Proton Pump

>  <CAS> (1,699)
178307-42-1

>  <URL> (1,699)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,700)
3647

>  <Formula> (1,700)
C40H52Cl2N8O6

>  <MolWeight> (1,700)
811.79688

>  <Cat> (1,700)
S5062

>  <Name> (1,700)
Daclatasvir Digydrochloride

>  <Synonyms> (1,700)
N/A

>  <Target> (1,700)
HCV Protease

>  <Form> (1,700)
dihydrochloride 

>  <CAS> (1,700)
1009119-65-6

>  <URL> (1,700)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/10282011172D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,701)
3651

>  <Formula> (1,701)
C21H17ClF4N4O4

>  <MolWeight> (1,701)
500.8306928

>  <Cat> (1,701)
S5077

>  <Name> (1,701)
Regorafenib Monohydrate

>  <Synonyms> (1,701)
N/A

>  <Target> (1,701)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (1,701)
monohydrate

>  <CAS> (1,701)
1019206-88-2

>  <URL> (1,701)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/10282011172D

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   12.1394    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3137    3.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    4.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7253    4.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5129    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9335    5.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005    4.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    5.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9178    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 24  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 20  8  2  0  0  0  0
 21 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,702)
3652

>  <Formula> (1,702)
C16H15F6N5O

>  <MolWeight> (1,702)
407.3136192

>  <Cat> (1,702)
S5079

>  <Name> (1,702)
Sitagliptin

>  <Synonyms> (1,702)
MK-0431

>  <Target> (1,702)
DPP-4

>  <Form> (1,702)
free base

>  <CAS> (1,702)
486460-32-6

>  <URL> (1,702)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/10282011172D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,703)
3661

>  <Formula> (1,703)
C14H11NOS

>  <MolWeight> (1,703)
241.30824

>  <Cat> (1,703)
S5304

>  <Name> (1,703)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (1,703)
2-APT

>  <Target> (1,703)
NADPH-oxidase

>  <Form> (1,703)
free base

>  <CAS> (1,703)
6631-94-3

>  <URL> (1,703)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
S5309 Propyphenazone.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2068    2.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,704)
3663

>  <Formula> (1,704)
C14H18N2O

>  <MolWeight> (1,704)
230.30552

>  <Cat> (1,704)
S5309

>  <Name> (1,704)
Propyphenazone (4-Isopropylantipyrine)

>  <Synonyms> (1,704)
Isopropylantipyrine, Isopropyrine

>  <Target> (1,704)
Others

>  <Form> (1,704)
free base

>  <CAS> (1,704)
479-92-5

>  <URL> (1,704)
http://selleckchem.com/products/propyphenazone.html

$$$$
kira6.cdx
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>  <Name> (1,705)
kira6

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
Others

>  <CAS> (1,705)
1589527-65-0

>  <URL> (1,705)
http://selleckchem.com/products/kira6.html

$$$$
SNS-314.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,706)
3669

>  <Formula> (1,706)
C18H15ClN6OS2

>  <MolWeight> (1,706)
430.9343

>  <Cat> (1,706)
S8699

>  <Name> (1,706)
SNS-314 Mesylate

>  <Synonyms> (1,706)
N/A

>  <Target> (1,706)
Aurora Kinase

>  <CAS> (1,706)
1057249-41-8

>  <URL> (1,706)
http://selleckchem.com/products/sns-314.html

$$$$
S4862 Squalene.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,707)
3670

>  <Formula> (1,707)
C30H50

>  <MolWeight> (1,707)
410.718

>  <Cat> (1,707)
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>  <Name> (1,707)
Squalene

>  <Synonyms> (1,707)
Spinacene, Supraene, trans-Squalene

>  <Target> (1,707)
Others

>  <Form> (1,707)
free base

>  <CAS> (1,707)
 111-02-4

>  <URL> (1,707)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/10282011172D

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3671

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free base

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4602-84-0

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

$$$$
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csChFnd80/10282011172D

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78-70-6

>  <URL> (1,709)
http://selleckchem.com/products/linalool.html

$$$$
S4970 Nerol.cdx
csChFnd80/10282011172D

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Nerol

>  <Synonyms> (1,710)
Cis-Geraniol, Neryl alcohol

>  <Target> (1,710)
Others

>  <Form> (1,710)
free base

>  <CAS> (1,710)
106-25-2

>  <URL> (1,710)
http://selleckchem.com/products/nerol.html

$$$$
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csChFnd80/10282011172D

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228.26994

>  <Cat> (1,711)
S4962

>  <Name> (1,711)
Agmatine sulfate

>  <Synonyms> (1,711)
N/A

>  <Target> (1,711)
NOS

>  <CAS> (1,711)
2482-00-0

>  <URL> (1,711)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,712)
3685

>  <Formula> (1,712)
C23H18FN5O2

>  <MolWeight> (1,712)
415.4197232

>  <Cat> (1,712)
S8672

>  <Name> (1,712)
Tenalisib (RP6530)

>  <Synonyms> (1,712)
N/A

>  <Target> (1,712)
PI3K

>  <Form> (1,712)
free base

>  <CAS> (1,712)
1639417-53-0

>  <URL> (1,712)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,713)
3686

>  <Formula> (1,713)
C20H20ClN5O2

>  <MolWeight> (1,713)
397.8581

>  <Cat> (1,713)
S8685

>  <Name> (1,713)
AS1517499

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
STAT

>  <Form> (1,713)
free base

>  <CAS> (1,713)
919486-40-1

>  <URL> (1,713)
http://selleckchem.com/products/as1517499.html

$$$$
S5073 Donepezil.cdx
csChFnd80/10282011172D

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3702

>  <Formula> (1,714)
C24H29NO3

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S5073

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Donepezil

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Aricept, Donepezilo

>  <Target> (1,714)
AChR

>  <Form> (1,714)
free base

>  <CAS> (1,714)
120014-06-4

>  <URL> (1,714)
http://selleckchem.com/products/donepezil.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,715)
3706

>  <Formula> (1,715)
C20H20N8Na2O5

>  <MolWeight> (1,715)
498.40294

>  <Cat> (1,715)
S5097

>  <Name> (1,715)
Methotrexate disodium

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
DHFR,Dehydrogenase

>  <Form> (1,715)
disodium salt

>  <CAS> (1,715)
7413-34-5

>  <URL> (1,715)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,716)
3712

>  <Formula> (1,716)
C10H13FN2O5

>  <MolWeight> (1,716)
260.2190232

>  <Cat> (1,716)
S5307

>  <Name> (1,716)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (1,716)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (1,716)
HCV Protease

>  <Form> (1,716)
free base

>  <CAS> (1,716)
863329-66-2

>  <URL> (1,716)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,717)
3713

>  <Formula> (1,717)
C50H67N7O8

>  <MolWeight> (1,717)
894.10908

>  <Cat> (1,717)
S5403

>  <Name> (1,717)
Ombitasvir(ABT-267)

>  <Synonyms> (1,717)
N/A

>  <Target> (1,717)
HCV Protease

>  <Form> (1,717)
free base

>  <CAS> (1,717)
1258226-87-7

>  <URL> (1,717)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,718)
3714

>  <Formula> (1,718)
C40H43N7O7S

>  <MolWeight> (1,718)
765.87712

>  <Cat> (1,718)
S5404

>  <Name> (1,718)
Paritaprevir(ABT-450)

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
HCV Protease

>  <Form> (1,718)
free base

>  <CAS> (1,718)
1216941-48-8

>  <URL> (1,718)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,719)
3717

>  <Formula> (1,719)
C30H32O9

>  <MolWeight> (1,719)
536.56968

>  <Cat> (1,719)
S3880

>  <Name> (1,719)
Schisantherin A

>  <Synonyms> (1,719)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (1,719)
OX Receptor

>  <Form> (1,719)
free base

>  <CAS> (1,719)
58546-56-8

>  <URL> (1,719)
http://selleckchem.com/products/schisantherin-a.html

$$$$
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csChFnd80/10282011172D

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 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 25 31  2  0  0  0  0
 26 32  1  6  0  0  0
 26 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  2  0  0  0  0
 31 38  1  0  0  0  0
 39 32  1  6  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 35 42  1  1  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 47 50  1  1  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
 53 51  1  6  0  0  0
 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,720)
3727

>  <Formula> (1,720)
C48H72O14

>  <MolWeight> (1,720)
873.07688

>  <Cat> (1,720)
S4999

>  <Name> (1,720)
Avermectin B1

>  <Synonyms> (1,720)
abamectin

>  <Target> (1,720)
Anti-infection

>  <CAS> (1,720)
71751-41-2

>  <URL> (1,720)
http://selleckchem.com/products/avermectin.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/10282011172D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
3728

>  <Formula> (1,721)
C13H18N2O6

>  <MolWeight> (1,721)
298.29182

>  <Cat> (1,721)
S5060

>  <Name> (1,721)
 Metadoxine

>  <Synonyms> (1,721)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (1,721)
Others

>  <Form> (1,721)
salt

>  <CAS> (1,721)
74536-44-0

>  <URL> (1,721)
http://selleckchem.com/products/metadoxine.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/10282011172D

 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> (1,722)
3732

>  <Formula> (1,722)
C9H14N4O3

>  <MolWeight> (1,722)
226.23246

>  <Cat> (1,722)
S5226

>  <Name> (1,722)
L-carnosine

>  <Synonyms> (1,722)
Karnozin

>  <Target> (1,722)
Others

>  <Form> (1,722)
free base

>  <CAS> (1,722)
305-84-0

>  <URL> (1,722)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
3735

>  <Formula> (1,723)
C6H8N2O8

>  <MolWeight> (1,723)
236.13632

>  <Cat> (1,723)
S5229

>  <Name> (1,723)
Isosorbide dinitrate

>  <Synonyms> (1,723)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (1,723)
Others

>  <Form> (1,723)
free base

>  <CAS> (1,723)
87-33-2

>  <URL> (1,723)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/10282011172D

 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> (1,724)
3743

>  <Formula> (1,724)
C10H16N5O8P

>  <MolWeight> (1,724)
365.236501

>  <Cat> (1,724)
S5284

>  <Name> (1,724)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (1,724)
5'-Adenylic acid, 5'-AMP

>  <Target> (1,724)
AMPK

>  <Form> (1,724)
hydrate 

>  <CAS> (1,724)
18422-05-4

>  <URL> (1,724)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/10282011172D

 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> (1,725)
3747

>  <Formula> (1,725)
C13H8O4

>  <MolWeight> (1,725)
228.20022

>  <Cat> (1,725)
S5312

>  <Synonyms> (1,725)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (1,725)
Autophagy

>  <Form> (1,725)
free base

>  <CAS> (1,725)
1143-70-0

>  <URL> (1,725)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5315  PRT4165.cdx
csChFnd80/10282011172D

 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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,726)
3748

>  <Formula> (1,726)
C15H9NO2

>  <MolWeight> (1,726)
235.23746

>  <Cat> (1,726)
S5315

>  <Name> (1,726)
PRT4165

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
E3 Ligase ,BMI-1

>  <Form> (1,726)
free base

>  <CAS> (1,726)
31083-55-3

>  <URL> (1,726)
http://selleckchem.com/products/prt4165.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/10282011172D

 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
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    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 11 10  2  0  0  0  0
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 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
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 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 21  2  0  0  0  0
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  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
3749

>  <Formula> (1,727)
C26H27N3O5S

>  <MolWeight> (1,727)
493.57468

>  <Cat> (1,727)
S5402

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
HCV Protease

>  <Form> (1,727)
free base

>  <CAS> (1,727)
1132935-63-7

>  <URL> (1,727)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/10282011172D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    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  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
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,728)
3752

>  <Formula> (1,728)
C8H12BrNO3

>  <MolWeight> (1,728)
250.08978

>  <Cat> (1,728)
S5324

>  <Name> (1,728)
Oxidopamine (hydrobromide)

>  <Synonyms> (1,728)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (1,728)
Dopamine Receptor

>  <Form> (1,728)
hydrobromide 

>  <CAS> (1,728)
636-00-0

>  <URL> (1,728)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,729)
3756

>  <Formula> (1,729)
C12H22ClN

>  <MolWeight> (1,729)
215.76278

>  <Cat> (1,729)
S5484

>  <Name> (1,729)
Rimantadine Hydrochloride

>  <Synonyms> (1,729)
N/A

>  <Target> (1,729)
DNA/RNA Synthesis

>  <Form> (1,729)
hydrochloride 

>  <CAS> (1,729)
1501-84-4

>  <URL> (1,729)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/10282011172D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 10  2  0  0  0  0
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 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
3758

>  <Formula> (1,730)
C17H21N6O4P

>  <MolWeight> (1,730)
404.360201

>  <Cat> (1,730)
S5243

>  <Name> (1,730)
Ruxolitinib Phosphate

>  <Synonyms> (1,730)
INCB018424, INC424

>  <Target> (1,730)
JAK

>  <Form> (1,730)
phosphate 

>  <CAS> (1,730)
1092939-17-7

>  <URL> (1,730)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 O   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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 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,731)
3764

>  <Formula> (1,731)
C18H16N2O

>  <MolWeight> (1,731)
276.33244

>  <Cat> (1,731)
S5313

>  <Name> (1,731)
SC66

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N/A

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Akt

>  <Form> (1,731)
free base

>  <CAS> (1,731)
871361-88-5

>  <URL> (1,731)
http://selleckchem.com/products/sc66.html

$$$$
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csChFnd80/10282011172D

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S5314

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HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,732)
N/A

>  <Target> (1,732)
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>  <CAS> (1,732)
148081-72-5

>  <URL> (1,732)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/10282011172D

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S5316

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NU2058

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O(6)-Cyclohexylmethylguanine

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CDK

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free base

>  <CAS> (1,733)
161058-83-9

>  <URL> (1,733)
http://selleckchem.com/products/nu2058.html

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S5317 UK 5099.cdx
csChFnd80/10282011172D

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3767

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C18H12N2O2

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S5317

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UK 5099

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
Others

>  <CAS> (1,734)
56396-35-1

>  <URL> (1,734)
http://selleckchem.com/products/uk5099.html

$$$$
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csChFnd80/10282011172D

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3768

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C16H12O5

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S5318

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Acacetin

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Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

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Immunology & Inflammation related

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free base

>  <CAS> (1,735)
480-44-4

>  <URL> (1,735)
http://selleckchem.com/products/acacetin.html

$$$$
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ATM/ATR

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2089288-03-7

>  <URL> (1,736)
http://selleckchem.com/products/azd1390.html

$$$$
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    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1752    4.2352    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
  2  5  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 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
 15 16  2  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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
3773

>  <Formula> (1,737)
C26H33NO2

>  <MolWeight> (1,737)
391.54572

>  <Cat> (1,737)
S5233

>  <Name> (1,737)
Fenretinide

>  <Synonyms> (1,737)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,737)
Others

>  <Form> (1,737)
free base

>  <CAS> (1,737)
65646-68-6

>  <URL> (1,737)
http://selleckchem.com/products/fenretinide.html

$$$$
S5250 Darunavir.cdx
csChFnd80/10282011172D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
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 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
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 26  4  1  0  0  0  0
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 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
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 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
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 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
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 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,738)
3775

>  <Formula> (1,738)
C27H37N3O7S

>  <MolWeight> (1,738)
547.66358

>  <Cat> (1,738)
S5250

>  <Name> (1,738)
Darunavir

>  <Synonyms> (1,738)
TMC114

>  <Target> (1,738)
HIV Protease

>  <Form> (1,738)
free base

>  <CAS> (1,738)
206361-99-1

>  <URL> (1,738)
http://selleckchem.com/products/darunavir.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/10282011172D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
3784

>  <Formula> (1,739)
C9H14Cl2N6O2

>  <MolWeight> (1,739)
309.15246

>  <Cat> (1,739)
S5293

>  <Name> (1,739)
Nimustine Hydrochloride

>  <Synonyms> (1,739)
Nidran hydrochloride

>  <Target> (1,739)
DNA/RNA Synthesis

>  <Form> (1,739)
hydrochloride

>  <CAS> (1,739)
55661-38-6

>  <URL> (1,739)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  5  9  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
3788

>  <Formula> (1,740)
C10H15N5O5

>  <MolWeight> (1,740)
285.2566

>  <Cat> (1,740)
S5297

>  <Name> (1,740)
Vidarabine monohydrate

>  <Synonyms> (1,740)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,740)
DNA/RNA Synthesis

>  <Form> (1,740)
hydrate 

>  <CAS> (1,740)
24356-66-9

>  <URL> (1,740)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,741)
3799

>  <Formula> (1,741)
C8H8O4

>  <MolWeight> (1,741)
168.14672

>  <Cat> (1,741)
S5343

>  <Name> (1,741)
Vanillic acid

>  <Synonyms> (1,741)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (1,741)
Others

>  <Form> (1,741)
free base

>  <CAS> (1,741)
121-34-6

>  <URL> (1,741)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/10282011172D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
3801

>  <Formula> (1,742)
C15H26O

>  <MolWeight> (1,742)
222.36634

>  <Cat> (1,742)
S5345

>  <Name> (1,742)
Nerolidol

>  <Synonyms> (1,742)
Peruviol

>  <Target> (1,742)
Others

>  <Form> (1,742)
free base

>  <CAS> (1,742)
7212-44-4

>  <URL> (1,742)
http://selleckchem.com/products/nerolidol.html

$$$$
S5520 Phenidone.cdx
csChFnd80/10282011172D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.2221    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    5.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    5.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320    6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    7.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,743)
3821

>  <Formula> (1,743)
C9H10N2O

>  <MolWeight> (1,743)
162.1885

>  <Cat> (1,743)
S5520

>  <Name> (1,743)
Phenidone

>  <Synonyms> (1,743)
1-phenyl-3-pyrazolidinone

>  <Target> (1,743)
COX,Lipoxygenase

>  <Form> (1,743)
free base

>  <CAS> (1,743)
92-43-3

>  <URL> (1,743)
http://selleckchem.com/products/phenidone.html

$$$$
GSK'963.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.6834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    4.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    5.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  1  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,744)
3822

>  <Formula> (1,744)
C14H18N2O

>  <MolWeight> (1,744)
230.30552

>  <Cat> (1,744)
S8642

>  <Name> (1,744)
GSK'963

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
NF-¦ÊB,TNF-alpha

>  <Form> (1,744)
free base

>  <CAS> (1,744)
2049868-46-2

>  <URL> (1,744)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
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  7 12  2  0  0  0  0
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  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,745)
3823

>  <Formula> (1,745)
C6H4K2NO8V

>  <MolWeight> (1,745)
347.23596

>  <Cat> (1,745)
S8651

>  <Name> (1,745)
bpV (HOpic)

>  <Synonyms> (1,745)
Bisperoxovanadium(HOpic)

>  <Target> (1,745)
PTEN

>  <Form> (1,745)
potassium 

>  <CAS> (1,745)
722494-26-0

>  <URL> (1,745)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
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  7 13  2  0  0  0  0
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M  END
>  <Mol_ID> (1,746)
3829

>  <Formula> (1,746)
C6H5ClN2O4S

>  <MolWeight> (1,746)
236.6329

>  <Cat> (1,746)
S8728

>  <Name> (1,746)
PK11007

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
p53

>  <Form> (1,746)
free base

>  <CAS> (1,746)
38275-34-2

>  <URL> (1,746)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,747)
3831

>  <Formula> (1,747)
C21H28O2

>  <MolWeight> (1,747)
312.44582

>  <Cat> (1,747)
S3792

>  <Name> (1,747)
Guggulsterone E&Z

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
FXR

>  <Form> (1,747)
free base

>  <CAS> (1,747)
95975-55-6

>  <URL> (1,747)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/10282011172D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,748)
3839

>  <Formula> (1,748)
C20H27NaO5S

>  <MolWeight> (1,748)
402.48015

>  <Cat> (1,748)
S4853

>  <Name> (1,748)
Ecabet sodium

>  <Synonyms> (1,748)
TA-2711, TA-2711E

>  <Target> (1,748)
Others

>  <Form> (1,748)
sodium salt 

>  <CAS> (1,748)
86408-72-2

>  <URL> (1,748)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,749)
3852

>  <Formula> (1,749)
C14H10F3NO5

>  <MolWeight> (1,749)
329.2281096

>  <Cat> (1,749)
S5325

>  <Name> (1,749)
Nitisinone

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
Others

>  <Form> (1,749)
free base

>  <CAS> (1,749)
104206-65-7

>  <URL> (1,749)
http://selleckchem.com/products/nitisinone.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/10282011172D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,750)
3864

>  <Formula> (1,750)
C29H31FN4O7

>  <MolWeight> (1,750)
566.5774432

>  <Cat> (1,750)
S5242

>  <Name> (1,750)
Cediranib Maleate

>  <Synonyms> (1,750)
AZD-2171 maleate

>  <Target> (1,750)
VEGFR

>  <Form> (1,750)
maleate

>  <CAS> (1,750)
 857036-77-2

>  <URL> (1,750)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5266 Stiripentol.cdx
csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,751)
3867

>  <Formula> (1,751)
C14H18O3

>  <MolWeight> (1,751)
234.29092

>  <Cat> (1,751)
S5266

>  <Name> (1,751)
Stiripentol

>  <Synonyms> (1,751)
BCX2600

>  <Target> (1,751)
Others

>  <CAS> (1,751)
49763-96-4

>  <URL> (1,751)
http://selleckchem.com/products/stiripentol.html

$$$$
S5366 Fipronil.cdx
csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,752)
3876

>  <Formula> (1,752)
C12H4Cl2F6N4OS

>  <MolWeight> (1,752)
437.1477792

>  <Cat> (1,752)
S5366

>  <Name> (1,752)
Fipronil

>  <Synonyms> (1,752)
Fluocyanobenpyrazole, Termidor

>  <Target> (1,752)
Anti-infection

>  <Form> (1,752)
free base

>  <CAS> (1,752)
120068-37-3

>  <URL> (1,752)
http://selleckchem.com/products/fipronil.html

$$$$
S5374 5'-Cytidylic acid.cdx
csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2166    2.5112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5707    2.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5676    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9453    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849    2.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2825    1.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1967    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3693    0.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    2.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6337    3.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    2.9027    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    4.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    1.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,753)
3879

>  <Formula> (1,753)
C9H14N3O8P

>  <MolWeight> (1,753)
323.196521

>  <Cat> (1,753)
S5374

>  <Name> (1,753)
5'-Cytidylic acid

>  <Synonyms> (1,753)
Cytidine monophosphate, Cytidine 5'-phosphate

>  <Target> (1,753)
DNA/RNA Synthesis

>  <Form> (1,753)
free base

>  <CAS> (1,753)
63-37-6 

>  <URL> (1,753)
http://selleckchem.com/products/5-cytidylic-acid.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,754)
3885

>  <Formula> (1,754)
C15H10O3

>  <MolWeight> (1,754)
238.2381

>  <Cat> (1,754)
S5380

>  <Name> (1,754)
7-Hydroxyflavone

>  <Synonyms> (1,754)
N/A

>  <Form> (1,754)
free base

>  <CAS> (1,754)
6665-86-7 

>  <URL> (1,754)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/10282011172D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,755)
3888

>  <Formula> (1,755)
C22H42O2

>  <MolWeight> (1,755)
338.56768

>  <Cat> (1,755)
S5383

>  <Name> (1,755)
Erucic acid

>  <Synonyms> (1,755)
cis-13-docosenoic acid

>  <Target> (1,755)
Others

>  <Form> (1,755)
free base

>  <CAS> (1,755)
112-86-7

>  <URL> (1,755)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/10282011172D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
3889

>  <Formula> (1,756)
C9H12N2Na3O15P3

>  <MolWeight> (1,756)
550.086573

>  <Cat> (1,756)
S5384

>  <Name> (1,756)
UTP, Trisodium Salt

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
DNA/RNA Synthesis

>  <Form> (1,756)
Trisodium salt

>  <CAS> (1,756)
19817-92-6 

>  <URL> (1,756)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/10282011172D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,757)
3900

>  <Formula> (1,757)
C8H8O3

>  <MolWeight> (1,757)
152.14732

>  <Cat> (1,757)
S5425

>  <Name> (1,757)
Phenylglyoxal hydrate

>  <Synonyms> (1,757)
1-Phenylethanedione hydrate

>  <Target> (1,757)
Dehydrogenase

>  <Form> (1,757)
free base

>  <CAS> (1,757)
1075-06-5

>  <URL> (1,757)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/10282011172D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,758)
3901

>  <Formula> (1,758)
C3H3BrO3

>  <MolWeight> (1,758)
166.95812

>  <Cat> (1,758)
S5426

>  <Name> (1,758)
Bromopyruvic acid

>  <Synonyms> (1,758)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (1,758)
Others

>  <Form> (1,758)
free base

>  <CAS> (1,758)
1113-59-3

>  <URL> (1,758)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5434 3-Methylpyrazole-5-carboxylic acid.cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4434    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    1.4420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    1.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    3.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865    2.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    4.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,759)
3909

>  <Formula> (1,759)
C5H6N2O2

>  <MolWeight> (1,759)
126.11334

>  <Cat> (1,759)
S5434

>  <Name> (1,759)
AS057278

>  <Synonyms> (1,759)
3-Methylpyrazole-5-carboxylic acid
3-Methylpyrazole-5-carboxylic acid

>  <Target> (1,759)
Others

>  <Form> (1,759)
free base

>  <CAS> (1,759)
402-61-9

>  <URL> (1,759)
http://selleckchem.com/products/as057278.html

$$$$
S5438 Biphenyl-4-sulfonyl chloride.cdx
csChFnd80/10282011172D

 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> (1,760)
3912

>  <Formula> (1,760)
C12H9ClO2S

>  <MolWeight> (1,760)
252.71666

>  <Cat> (1,760)
S5438

>  <Name> (1,760)
Biphenyl-4-sulfonyl chloride

>  <Synonyms> (1,760)
p-Phenylbenzenesulfonyl chloride, 4-Phenylbenzenesulfonyl chloride, p-Biphenylsulfonyl chloride

>  <Target> (1,760)
HDAC

>  <Form> (1,760)
free base

>  <CAS> (1,760)
1623-93-4

>  <URL> (1,760)
http://selleckchem.com/products/biphenyl-4-sulfonyl-chloride.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/10282011172D

 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> (1,761)
3913

>  <Formula> (1,761)
C8H6BrN

>  <MolWeight> (1,761)
196.04394

>  <Cat> (1,761)
S5439

>  <Name> (1,761)
5-Bromoindole

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
GSK-3

>  <Form> (1,761)
free base

>  <CAS> (1,761)
10075-50-0

>  <URL> (1,761)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/10282011172D

 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> (1,762)
3914

>  <Formula> (1,762)
C20H19NO8S

>  <MolWeight> (1,762)
433.43176

>  <Cat> (1,762)
S5440

>  <Name> (1,762)
Berberine Sulfate

>  <Synonyms> (1,762)
Umbellatine Sulfate

>  <Target> (1,762)
Anti-infection

>  <Form> (1,762)
sulfate 

>  <CAS> (1,762)
633-66-9

>  <URL> (1,762)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/10282011172D

 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> (1,763)
3917

>  <Formula> (1,763)
C21H16N2O9S2

>  <MolWeight> (1,763)
504.48974

>  <Cat> (1,763)
S5445

>  <Name> (1,763)
AMI-1, free acid

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Histone Methyltransferase

>  <Form> (1,763)
free base

>  <CAS> (1,763)
134-47-4

>  <URL> (1,763)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/10282011172D

 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> (1,764)
3918

>  <Formula> (1,764)
C11H12O4

>  <MolWeight> (1,764)
208.21058

>  <Cat> (1,764)
S5451

>  <Name> (1,764)
Ferulic acid methyl ester

>  <Synonyms> (1,764)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,764)
Immunology & Inflammation related

>  <Form> (1,764)
free base

>  <CAS> (1,764)
149567

>  <URL> (1,764)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/10282011172D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,765)
3919

>  <Formula> (1,765)
C20H14ClNO4

>  <MolWeight> (1,765)
367.78246

>  <Cat> (1,765)
S5452

>  <Name> (1,765)
Sanguinarine chloride

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
phosphatase

>  <Form> (1,765)
chloride 

>  <CAS> (1,765)
5578-73-4

>  <URL> (1,765)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/10282011172D

 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
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   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
3920

>  <Formula> (1,766)
C21H20O12

>  <MolWeight> (1,766)
464.3763

>  <Cat> (1,766)
S5453

>  <Name> (1,766)
Hyperoside

>  <Synonyms> (1,766)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,766)
Others

>  <Form> (1,766)
free base

>  <CAS> (1,766)
482-36-0

>  <URL> (1,766)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/10282011172D

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    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,767)
3921

>  <Formula> (1,767)
C42H68O13

>  <MolWeight> (1,767)
780.98152

>  <Cat> (1,767)
S5454

>  <Name> (1,767)
Saikosaponin D

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
ATPase

>  <Form> (1,767)
free base

>  <CAS> (1,767)
20874-52-6

>  <URL> (1,767)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,768)
3923

>  <Formula> (1,768)
C20H20O4

>  <MolWeight> (1,768)
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>  <Cat> (1,768)
S5456

>  <Name> (1,768)
Isobavachalcone

>  <Synonyms> (1,768)
Corylifolinin

>  <Target> (1,768)
Anti-infection

>  <Form> (1,768)
free base

>  <CAS> (1,768)
20784-50-3

>  <URL> (1,768)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,769)
3924

>  <Formula> (1,769)
C22H26O11

>  <MolWeight> (1,769)
466.43524

>  <Cat> (1,769)
S5457

>  <Name> (1,769)
Curculigoside

>  <Synonyms> (1,769)
Curculigoside A

>  <Target> (1,769)
Immunology & Inflammation related

>  <Form> (1,769)
free base

>  <CAS> (1,769)
85643-19-2

>  <URL> (1,769)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,770)
3925

>  <Formula> (1,770)
C29H36O15

>  <MolWeight> (1,770)
624.58714

>  <Cat> (1,770)
S5458

>  <Name> (1,770)
Verbascoside

>  <Synonyms> (1,770)
Acteoside, Kusaginin

>  <Target> (1,770)
Immunology & Inflammation related

>  <Form> (1,770)
free base

>  <CAS> (1,770)
61276-17-3

>  <URL> (1,770)
http://selleckchem.com/products/verbascoside.html

$$$$
S5460 Vitexin-2-O-rhaMnoside.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,771)
3927

>  <Formula> (1,771)
C27H30O14

>  <MolWeight> (1,771)
578.5187

>  <Cat> (1,771)
S5460

>  <Name> (1,771)
Vitexin-2-O-rhaMnoside

>  <Synonyms> (1,771)
2''-O-Rhamnosylvitexin, Apigenin-8-C-glucoside

>  <Target> (1,771)
Others

>  <Form> (1,771)
free base

>  <CAS> (1,771)
64820-99-1

>  <URL> (1,771)
http://selleckchem.com/products/vitexin-2-o-rhamnoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/10282011172D

 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
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   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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  2  3  2  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
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 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 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> (1,772)
3931

>  <Formula> (1,772)
C20H16O5

>  <MolWeight> (1,772)
336.33804

>  <Cat> (1,772)
S5464

>  <Name> (1,772)
Psoralidin

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
Estrogen/progestogen Receptor

>  <Form> (1,772)
free base

>  <CAS> (1,772)
18642-23-4

>  <URL> (1,772)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/10282011172D

 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
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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 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> (1,773)
3932

>  <Formula> (1,773)
C17H26O11

>  <MolWeight> (1,773)
406.38174

>  <Cat> (1,773)
S5465

>  <Name> (1,773)
Morroniside

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
Others

>  <Form> (1,773)
free base

>  <CAS> (1,773)
25406-64-8

>  <URL> (1,773)
http://selleckchem.com/products/morroniside.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/10282011172D

 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
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    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
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  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> (1,774)
3948

>  <Formula> (1,774)
C14H8O9

>  <MolWeight> (1,774)
320.20792

>  <Cat> (1,774)
S5516

>  <Name> (1,774)
Ellagic Acid hydrate

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
Casein Kinase

>  <Form> (1,774)
monohydrate 

>  <CAS> (1,774)
 314041-08-2

>  <URL> (1,774)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5529 Galangin.cdx
csChFnd80/10282011172D

 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
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    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 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> (1,775)
3958

>  <Formula> (1,775)
C15H10O5

>  <MolWeight> (1,775)
270.2369

>  <Cat> (1,775)
S5529

>  <Name> (1,775)
Galangin

>  <Synonyms> (1,775)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (1,775)
P450 (e.g. CYP17)

>  <Form> (1,775)
free base

>  <CAS> (1,775)
548-83-4

>  <URL> (1,775)
http://selleckchem.com/products/galangin.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/10282011172D

  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> (1,776)
3965

>  <Formula> (1,776)
C3H7NO3

>  <MolWeight> (1,776)
105.09258

>  <Cat> (1,776)
S5545

>  <Name> (1,776)
DL-Serine

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
PKM

>  <CAS> (1,776)
302-84-1

>  <URL> (1,776)
http://selleckchem.com/products/dl-serine.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/10282011172D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,777)
3968

>  <Formula> (1,777)
C17H26O3

>  <MolWeight> (1,777)
278.38654

>  <Cat> (1,777)
S5551

>  <Name> (1,777)
6-Paradol

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
Others

>  <Form> (1,777)
free base

>  <CAS> (1,777)
27113-22-0

>  <URL> (1,777)
http://selleckchem.com/products/6-paradol.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,778)
3969

>  <Formula> (1,778)
C24H26N4O5S

>  <MolWeight> (1,778)
482.55204

>  <Cat> (1,778)
S5552

>  <Name> (1,778)
Amenamevir

>  <Synonyms> (1,778)
ASP2151

>  <Form> (1,778)
free base

>  <CAS> (1,778)
841301-32-4

>  <URL> (1,778)
http://selleckchem.com/products/amenamevir.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/10282011172D

 72 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,779)
3971

>  <Formula> (1,779)
C49H76O20

>  <MolWeight> (1,779)
985.11574

>  <Cat> (1,779)
S5554

>  <Name> (1,779)
Lanatoside C

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
ATPase

>  <Form> (1,779)
free base

>  <CAS> (1,779)
17575-22-3

>  <URL> (1,779)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5575 2-Benzoxazolinone.cdx
csChFnd80/10282011172D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,780)
3985

>  <Formula> (1,780)
C7H5NO2

>  <MolWeight> (1,780)
135.1201

>  <Cat> (1,780)
S5575

>  <Name> (1,780)
2-Benzoxazolinone

>  <Synonyms> (1,780)
2-Hydroxybenzoxazole

>  <Target> (1,780)
Others

>  <Form> (1,780)
free base

>  <CAS> (1,780)
59-49-4

>  <URL> (1,780)
http://selleckchem.com/products/2-benzoxazolinone.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,781)
3988

>  <Formula> (1,781)
C7H4O6

>  <MolWeight> (1,781)
184.10306

>  <Cat> (1,781)
S5579

>  <Name> (1,781)
Chelidonic acid

>  <Synonyms> (1,781)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,781)
Immunology & Inflammation related

>  <Form> (1,781)
free base

>  <CAS> (1,781)
99-32-1

>  <URL> (1,781)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/10282011172D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,782)
3990

>  <Formula> (1,782)
C9H14ClN3O5

>  <MolWeight> (1,782)
279.67756

>  <Cat> (1,782)
S5582

>  <Name> (1,782)
Cytarabine hydrochloride

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
DNA/RNA Synthesis

>  <Form> (1,782)
hydrochloride 

>  <CAS> (1,782)
69-74-9

>  <URL> (1,782)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/10282011172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,783)
3992

>  <Formula> (1,783)
C10H20O

>  <MolWeight> (1,783)
156.2652

>  <Cat> (1,783)
S5584

>  <Name> (1,783)
Citronellol

>  <Synonyms> (1,783)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (1,783)
Others

>  <Form> (1,783)
free base

>  <CAS> (1,783)
106-22-9

>  <URL> (1,783)
http://selleckchem.com/products/citronellol.html

$$$$
S5590 Camphene.cdx
csChFnd80/10282011172D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2366    3.4630    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4451    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    4.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0212    2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    2.0249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2614    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  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
  5 10  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,784)
3997

>  <Formula> (1,784)
C10H16

>  <MolWeight> (1,784)
136.23404

>  <Cat> (1,784)
S5590

>  <Name> (1,784)
Camphene

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Others

>  <Form> (1,784)
free base

>  <CAS> (1,784)
79-92-5

>  <URL> (1,784)
http://selleckchem.com/products/camphene.html

$$$$
S5595 3-Carene.cdx
csChFnd80/10282011172D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.2376    4.1997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4415    3.4852    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4583    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    6.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399    5.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,785)
3999

>  <Formula> (1,785)
C10H16

>  <MolWeight> (1,785)
136.23404

>  <Cat> (1,785)
S5595

>  <Name> (1,785)
3-Carene

>  <Synonyms> (1,785)
Carene, Delta-3-Carene

>  <Target> (1,785)
Others

>  <Form> (1,785)
free base

>  <CAS> (1,785)
13466-78-9

>  <URL> (1,785)
http://selleckchem.com/products/3-carene.html

$$$$
S5633 L-methionine.cdx
csChFnd80/10282011172D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8508    1.3994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0636    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,786)
4011

>  <Formula> (1,786)
C5H11NO2S

>  <MolWeight> (1,786)
149.21134

>  <Cat> (1,786)
S5633

>  <Name> (1,786)
L-methionine

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
Others

>  <Form> (1,786)
free base

>  <CAS> (1,786)
63-68-3

>  <URL> (1,786)
http://selleckchem.com/products/l-methionine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/10282011172D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,787)
4012

>  <Formula> (1,787)
C6H14N4O2

>  <MolWeight> (1,787)
174.20096

>  <Cat> (1,787)
S5634

>  <Name> (1,787)
L-arginine

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
Others

>  <Form> (1,787)
free base

>  <CAS> (1,787)
74-79-3

>  <URL> (1,787)
http://selleckchem.com/products/l-arginine.html

$$$$
UM-164.cdx
csChFnd80/10282011172D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    7.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    9.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    7.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    9.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    6.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5228    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380    9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3457   10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    6.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7763   11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4463    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0157    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2692    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7623    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9775    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4081    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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UM-164

>  <Synonyms> (1,788)
N/A

>  <Target> (1,788)
Src,p38 MAPK

>  <Form> (1,788)
free base

>  <CAS> (1,788)
903564-48-7

>  <URL> (1,788)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (1,789)
4016

>  <Formula> (1,789)
C21H24O6

>  <MolWeight> (1,789)
372.41166

>  <Cat> (1,789)
S3917

>  <Name> (1,789)
Tetrahydrocurcumin

>  <Synonyms> (1,789)
Tetrahydrodiferuloylmethane

>  <Target> (1,789)
others

>  <CAS> (1,789)
36062-04-1

>  <URL> (1,789)
http://selleckchem.com/products/.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,790)
4017

>  <Formula> (1,790)
C20H18O6

>  <MolWeight> (1,790)
354.35332

>  <Cat> (1,790)
S3934

>  <Name> (1,790)
Acetyl Resveratrol

>  <Synonyms> (1,790)
N/A

>  <Target> (1,790)
Sirt12

>  <Form> (1,790)
free base

>  <CAS> (1,790)
42206-94-0

>  <URL> (1,790)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,791)
4020

>  <Formula> (1,791)
C16H16O3

>  <MolWeight> (1,791)
256.29644

>  <Cat> (1,791)
S3937

>  <Name> (1,791)
Pterostilbene

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
autophagy

>  <Form> (1,791)
free base

>  <CAS> (1,791)
537-42-8

>  <URL> (1,791)
http://selleckchem.com/products/.html

$$$$
S5265 TBB.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,792)
4031

>  <Formula> (1,792)
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>  <MolWeight> (1,792)
434.70824

>  <Cat> (1,792)
S5265

>  <Name> (1,792)
TBB

>  <Synonyms> (1,792)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (1,792)
Casein Kinase

>  <CAS> (1,792)
17374-26-4

>  <URL> (1,792)
http://selleckchem.com/products/tbb.html

$$$$
S5357 Safinamide.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,793)
4038

>  <Formula> (1,793)
C17H19FN2O2

>  <MolWeight> (1,793)
302.3433632

>  <Cat> (1,793)
S5357

>  <Name> (1,793)
Safinamide

>  <Synonyms> (1,793)
EMD-1195686, PNU-15774E

>  <Target> (1,793)
MAO

>  <Form> (1,793)
free base

>  <CAS> (1,793)
133865-89-1

>  <URL> (1,793)
http://selleckchem.com/products/safinamide.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/10282011172D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,794)
4042

>  <Formula> (1,794)
C14H19NO

>  <MolWeight> (1,794)
217.30676

>  <Cat> (1,794)
S5369

>  <Name> (1,794)
Ethoxyquin

>  <Form> (1,794)
free base

>  <CAS> (1,794)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/10282011172D

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    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,795)
4043

>  <Formula> (1,795)
C23H28O8

>  <MolWeight> (1,795)
432.46362

>  <Cat> (1,795)
S5373

>  <Name> (1,795)
Pseudolaric Acid B

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
p38

>  <Form> (1,795)
S5369

>  <CAS> (1,795)
82508-31-4 

>  <URL> (1,795)
http://selleckchem.com/products/.html

$$$$
S5388 Betrixaban.cdx
csChFnd80/10282011172D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7073    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,796)
4044

>  <Formula> (1,796)
C23H22ClN5O3

>  <MolWeight> (1,796)
451.90548

>  <Cat> (1,796)
S5388

>  <Name> (1,796)
Betrixaban

>  <Synonyms> (1,796)
PRT054021

>  <Target> (1,796)
factor Xa(fXa)

>  <Form> (1,796)
free base

>  <CAS> (1,796)
330942-05-7

>  <URL> (1,796)
http://selleckchem.com/products/.html

$$$$
S5389 Betrixaban maleate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,797)
4045

>  <Formula> (1,797)
C27H26ClN5O7

>  <MolWeight> (1,797)
567.97764

>  <Cat> (1,797)
S5389

>  <Name> (1,797)
Betrixaban maleate

>  <Synonyms> (1,797)
N/A

>  <Target> (1,797)
factor Xa?(fXa)

>  <Form> (1,797)
maleate

>  <CAS> (1,797)
936539-80-9

>  <URL> (1,797)
http://selleckchem.com/products/.html

$$$$
S5412 Loxoprofen sodium.cdx
csChFnd80/10282011172D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    8.2583    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    3.4891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8264    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    4.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.4068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4188    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033    1.4016    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3202    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,798)
4049

>  <Formula> (1,798)
C15H17NaO3

>  <MolWeight> (1,798)
268.28345

>  <Cat> (1,798)
S5412

>  <Name> (1,798)
Loxoprofen sodium

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
Immunology

>  <Form> (1,798)
sodium salt 

>  <CAS> (1,798)
80382-23-6

>  <URL> (1,798)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/10282011172D

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   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
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  6  9  1  1  0  0  0
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 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
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 40 51  1  0  0  0  0
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 22 59  1  1  0  0  0
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M  END
>  <Mol_ID> (1,799)
4055

>  <Formula> (1,799)
C42H68O13

>  <MolWeight> (1,799)
780.98152

>  <Cat> (1,799)
S5466

>  <Name> (1,799)
Saikosaponin A

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
NF-¦ÊB

>  <Form> (1,799)
free base

>  <CAS> (1,799)
20736-09-8

>  <URL> (1,799)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,800)
4058

>  <Formula> (1,800)
C10H7N3O4S

>  <MolWeight> (1,800)
265.24528

>  <Cat> (1,800)
S5394

>  <Name> (1,800)
 Tizoxanide

>  <Target> (1,800)
HCV Protease

>  <Form> (1,800)
free base

>  <CAS> (1,800)
173903-47-4

>  <URL> (1,800)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5648 Iguratimod.cdx
csChFnd80/10282011172D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,801)
4060

>  <Formula> (1,801)
C17H14N2O6S

>  <MolWeight> (1,801)
374.36786

>  <Cat> (1,801)
S5648

>  <Name> (1,801)
 Iguratimod

>  <Synonyms> (1,801)
T-614

>  <Target> (1,801)
Immunology & Inflammation related

>  <Form> (1,801)
free base

>  <CAS> (1,801)
123663-49-0

>  <URL> (1,801)
http://selleckchem.com/products/iguratimod.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/10282011172D

 59 64  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,802)
4062

>  <Formula> (1,802)
C44H44CaN2O8S4

>  <MolWeight> (1,802)
897.16676

>  <Cat> (1,802)
S5712

>  <Name> (1,802)
Zofenopril calcium

>  <Form> (1,802)
calcium salt

>  <CAS> (1,802)
81938-43-4 

$$$$
CCT245737.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,803)
4063

>  <Formula> (1,803)
C16H16F3N7O

>  <MolWeight> (1,803)
379.3397496

>  <Cat> (1,803)
S8253

>  <Name> (1,803)
CCT245737 

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
Chk

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1489389-18-5

>  <URL> (1,803)
http://www.selleckchem.com/products/cct245737.html

$$$$
S5623 Bedaquiline.cdx
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>  <Mol_ID> (1,804)
4076

>  <Formula> (1,804)
C32H31BrN2O2

>  <MolWeight> (1,804)
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>  <Cat> (1,804)
S5623

>  <Name> (1,804)
Bedaquiline

>  <Synonyms> (1,804)
TMC207; R207910

>  <Target> (1,804)
tuberculosis

>  <Form> (1,804)
free base

>  <CAS> (1,804)
843663-66-1

>  <URL> (1,804)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,805)
4084

>  <Formula> (1,805)
C9H12N5NaO4

>  <MolWeight> (1,805)
277.21245

>  <Cat> (1,805)
S5065

>  <Name> (1,805)
Ganciclovir sodium

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
others

>  <CAS> (1,805)
107910-75-8

>  <URL> (1,805)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,806)
4086

>  <Formula> (1,806)
C9H10O5

>  <MolWeight> (1,806)
198.1727

>  <Cat> (1,806)
S5550

>  <Name> (1,806)
Ethyl gallate

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
NF-¦ÊB

>  <CAS> (1,806)
831-61-8

>  <URL> (1,806)
http://selleckchem.com/products/.html

$$$$
Edoxaban.cdx
csChFnd80/10282011172D

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.9647    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  1  1  0  0  0  0
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 29 26  1  0  0  0  0
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 30 31  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
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 44 39  1  0  0  0  0
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 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,807)
4106

>  <Formula> (1,807)
C31H40ClN7O8S2

>  <MolWeight> (1,807)
738.2744

>  <Cat> (1,807)
S7280

>  <Name> (1,807)
Edoxaban

>  <Synonyms> (1,807)
DU-176b

>  <Target> (1,807)
Factor Xa

>  <Form> (1,807)
Tosylate hydrate

>  <CAS> (1,807)
1229194-11-9

>  <URL> (1,807)
http://www.selleckchem.com/products/edoxaban.html

$$$$
S9329 Orcinol.cdx
csChFnd80/10282011172D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  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> (1,808)
4107

>  <Formula> (1,808)
C7H8O2

>  <MolWeight> (1,808)
124.13722

>  <Cat> (1,808)
S9329

>  <Name> (1,808)
Orcinol

>  <Target> (1,808)
Others

>  <CAS> (1,808)
504-15-4

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,809)
4116

>  <Formula> (1,809)
C12H14O3

>  <MolWeight> (1,809)
206.23776

>  <Cat> (1,809)
S9350

>  <Name> (1,809)
Ethyl 4-Methoxycinnamate

>  <Form> (1,809)
free base

>  <CAS> (1,809)
24393-56-4

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/10282011172D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,810)
4118

>  <Formula> (1,810)
C8H6N2O

>  <MolWeight> (1,810)
146.14604

>  <Cat> (1,810)
S9360

>  <Name> (1,810)
4-Hydroxyquinazoline

>  <Form> (1,810)
free base

>  <CAS> (1,810)
491-36-1

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/10282011172D

 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
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,811)
4127

>  <Formula> (1,811)
C8H8O3

>  <MolWeight> (1,811)
152.14732

>  <Cat> (1,811)
S9374

>  <Name> (1,811)
2',5'-Dihydroxyacetophenone

>  <CAS> (1,811)
490-78-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,812)
4129

>  <Formula> (1,812)
C15H24N2O2

>  <MolWeight> (1,812)
264.36326

>  <Cat> (1,812)
S9384

>  <Name> (1,812)
Sophocarpine Monohydrate

>  <Form> (1,812)
free base

>  <CAS> (1,812)
 145572-44-7

$$$$
S9397 Alliin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,813)
4135

>  <Formula> (1,813)
C6H11NO3S

>  <MolWeight> (1,813)
177.22144

>  <Cat> (1,813)
S9397

>  <Name> (1,813)
Alliin

>  <CAS> (1,813)
556-27-4

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,814)
4137

>  <Formula> (1,814)
C41H32O26

>  <MolWeight> (1,814)
940.67718

>  <Cat> (1,814)
S9399

>  <Name> (1,814)
1,2,3,4,6-O-Pentagalloylglucose

>  <Form> (1,814)
free base

>  <CAS> (1,814)
14937-32-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,815)
4138

>  <Formula> (1,815)
C22H28N2O4

>  <MolWeight> (1,815)
384.46872

>  <Cat> (1,815)
S9400

>  <Name> (1,815)
Rhynchophylline

>  <Form> (1,815)
free base

>  <CAS> (1,815)
76-66-4

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/10282011172D

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M  END
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>  <MolWeight> (1,816)
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>  <Cat> (1,816)
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>  <Name> (1,816)
 3,6'-Disinapoyl sucrose

>  <Form> (1,816)
free base

>  <CAS> (1,816)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/10282011172D

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M  END
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>  <Formula> (1,817)
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>  <MolWeight> (1,817)
634.84032

>  <Cat> (1,817)
S9403

>  <Name> (1,817)
Ecliptasaponin A

>  <Form> (1,817)
free base

>  <CAS> (1,817)
78285-90-2

$$$$
S9406 Sauchinone.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,818)
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>  <Formula> (1,818)
C20H20O6

>  <MolWeight> (1,818)
356.3692

>  <Cat> (1,818)
S9406

>  <Name> (1,818)
Sauchinone

>  <CAS> (1,818)
177931-17-8

$$$$
S9407 Angoroside C.cdx
csChFnd80/10282011172D

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>  <Formula> (1,819)
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>  <MolWeight> (1,819)
784.75492

>  <Cat> (1,819)
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>  <Name> (1,819)
Angoroside C

>  <Form> (1,819)
free base

>  <CAS> (1,819)
115909-22-3

$$$$
S9411 Liensinine.cdx
csChFnd80/10282011172D

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4149

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C37H42N2O6

>  <MolWeight> (1,820)
610.73918

>  <Cat> (1,820)
S9411

>  <Name> (1,820)
Liensinine

>  <Form> (1,820)
free base

>  <CAS> (1,820)
2586-96-1

$$$$
S9413 Yangonin.cdx
csChFnd80/10282011172D

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>  <MolWeight> (1,821)
258.26926

>  <Cat> (1,821)
S9413

>  <Name> (1,821)
Yangonin

>  <Form> (1,821)
free base

>  <CAS> (1,821)
500-62-9

$$$$
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csChFnd80/10282011172D

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S9417 Homoplantaginin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,825)
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>  <Cat> (1,825)
S9423

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Narcissoside

>  <Form> (1,825)
free base

>  <CAS> (1,825)
604-80-8

$$$$
S9424 Liensinine diperchlorate.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,826)
4160

>  <Formula> (1,826)
C37H44Cl2N2O14

>  <MolWeight> (1,826)
811.65626

>  <Cat> (1,826)
S9424

>  <Name> (1,826)
Liensinine diperchlorate

>  <Form> (1,826)
free base

>  <CAS> (1,826)
5088-90-4

$$$$
S9428 Brazilin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,827)
4163

>  <Formula> (1,827)
C16H14O5

>  <MolWeight> (1,827)
286.27936

>  <Cat> (1,827)
S9428

>  <Name> (1,827)
Brazilin

>  <Form> (1,827)
free base

>  <CAS> (1,827)
474-07-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,828)
4166

>  <Formula> (1,828)
C22H24NO4+

>  <MolWeight> (1,828)
366.43026

>  <Cat> (1,828)
S9431

>  <Name> (1,828)
Dehydrocorydalin

>  <Form> (1,828)
free base

>  <CAS> (1,828)
30045-16-0

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/10282011172D

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23513-08-8

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S9437 Echinatin.cdx
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34221-41-5

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S9442 Bergaptol.cdx
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   10.9068    2.1130    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
  7 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
4184

>  <Formula> (1,835)
C11H12O3

>  <MolWeight> (1,835)
192.21118

>  <Cat> (1,835)
S5834

>  <Name> (1,835)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
Immunology & Inflamm

>  <Form> (1,835)
ethyl ester

>  <CAS> (1,835)
7362-39-2

>  <URL> (1,835)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/10282011172D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,836)
4190

>  <Formula> (1,836)
C4H11Cl2N2O2P

>  <MolWeight> (1,836)
221.022101

>  <Cat> (1,836)
S5840

>  <Name> (1,836)
Palifosfamide

>  <Synonyms> (1,836)
ZIO-201, Isophosphamide mustard

>  <Target> (1,836)
DNA alkylator

>  <Form> (1,836)
Free Base

>  <CAS> (1,836)
31645-39-3

>  <URL> (1,836)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/10282011172D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
4191

>  <Formula> (1,837)
C11H14ClNO3

>  <MolWeight> (1,837)
243.68676

>  <Cat> (1,837)
S5841

>  <Name> (1,837)
DKM 2-93

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
E1 Activating

>  <Form> (1,837)
Free Base

>  <CAS> (1,837)
65836-72-8

>  <URL> (1,837)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/10282011172D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.7642    5.5988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 16  2  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,838)
4192

>  <Formula> (1,838)
C26H37N5O2

>  <MolWeight> (1,838)
451.60428

>  <Cat> (1,838)
S5842

>  <Name> (1,838)
Cabergoline

>  <Synonyms> (1,838)
FCE-21336

>  <Target> (1,838)
Dopamine Receptor

>  <Form> (1,838)
Free Base

>  <CAS> (1,838)
81409-90-7

>  <URL> (1,838)
http://www.selleckchem.com/products/cabergoline.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,839)
4213

>  <Formula> (1,839)
C6H6Br6

>  <MolWeight> (1,839)
557.53584

>  <Cat> (1,839)
S5902

>  <Name> (1,839)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,839)
NSC7908

>  <Target> (1,839)
JAK

>  <Form> (1,839)
Free Base

>  <CAS> (1,839)
1837-91-8

>  <URL> (1,839)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,840)
4214

>  <Formula> (1,840)
C16H15N3O3

>  <MolWeight> (1,840)
297.3086

>  <Cat> (1,840)
S5903

>  <Name> (1,840)
JANEX-1

>  <Synonyms> (1,840)
WHI-P131

>  <Target> (1,840)
JAK

>  <Form> (1,840)
Free Base

>  <CAS> (1,840)
202475-60-3

>  <URL> (1,840)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,841)
4215

>  <Formula> (1,841)
C16H13Br2N3O3

>  <MolWeight> (1,841)
455.10072

>  <Cat> (1,841)
S5904

>  <Name> (1,841)
WHI-P97

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
JAK

>  <Form> (1,841)
Free Base

>  <CAS> (1,841)
211555-05-4

>  <URL> (1,841)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/10282011172D

 14 13  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,842)
4216

>  <Formula> (1,842)
C8H16N2O4

>  <MolWeight> (1,842)
204.22364

>  <Cat> (1,842)
S5905

>  <Name> (1,842)
Suberohydroxamic acid

>  <Synonyms> (1,842)
suberic bishydroxamic acid

>  <Target> (1,842)
HDAC

>  <Form> (1,842)
Free Base

>  <CAS> (1,842)
38937-66-5

>  <URL> (1,842)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/10282011172D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,843)
4220

>  <Formula> (1,843)
C19H25N7O2

>  <MolWeight> (1,843)
383.4475

>  <Cat> (1,843)
S5909

>  <Name> (1,843)
Anagliptin

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
DPP-4

>  <Form> (1,843)
Free Base

>  <CAS> (1,843)
739366-20-2

>  <URL> (1,843)
http://www.selleckchem.com/products/anagliptin.html

$$$$

csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,844)
4222

>  <Formula> (1,844)
C21H16N2O2S

>  <MolWeight> (1,844)
360.42894

>  <Cat> (1,844)
S5913

>  <Name> (1,844)
Cambinol

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
TNF-alpha

>  <Form> (1,844)
Free Base

>  <CAS> (1,844)
14513-15-6

>  <URL> (1,844)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,845)
4223

>  <Formula> (1,845)
C19H21BrN2O3S

>  <MolWeight> (1,845)
437.35064

>  <Cat> (1,845)
S5914

>  <Name> (1,845)
AK 7

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
Sirtuin

>  <Form> (1,845)
Free Base

>  <CAS> (1,845)
420831-40-9

>  <URL> (1,845)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
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6019-39-2

>  <URL> (1,846)
http://www.selleckchem.com/products/oac2.html

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4225

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C22H26N4O3

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394.46684

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S5916

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GSK 5959

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N/A

>  <Target> (1,847)
Epigenetic Reader Do

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Free Base

>  <CAS> (1,847)
901245-65-6

>  <URL> (1,847)
http://www.selleckchem.com/products/gsk-5959.html

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csChFnd80/10282011172D

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4226

>  <Formula> (1,848)
C22H23N5O2

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389.45032

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S5917

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GLPG0778, GSK2586184

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JAK

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Free Base

>  <CAS> (1,848)
1206163-45-2

>  <URL> (1,848)
http://www.selleckchem.com/products/solcitinib.html

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 30 34  0  0  0  0  0  0  0  0999 V2000
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4227

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C22H15FN4O2S

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Sirtuin

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Free Base

>  <CAS> (1,849)
374922-43-7

>  <URL> (1,849)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/10282011172D

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Autophagy

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>  <CAS> (1,850)
1370032-19-1

>  <URL> (1,850)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/10282011172D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,851)
4234

>  <Formula> (1,851)
C11H16ClN5

>  <MolWeight> (1,851)
253.73124

>  <Cat> (1,851)
S5927

>  <Name> (1,851)
Proguanil

>  <Synonyms> (1,851)
chlorguanide, chloroguanide

>  <Target> (1,851)
Anti-infection

>  <Form> (1,851)
Free Base

>  <CAS> (1,851)
500-92-5

>  <URL> (1,851)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/10282011172D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
4235

>  <Formula> (1,852)
C15H22O

>  <MolWeight> (1,852)
218.33458

>  <Cat> (1,852)
S5928

>  <Name> (1,852)
Zerumbone

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
Others

>  <Form> (1,852)
Free Base

>  <CAS> (1,852)
471-05-6

>  <URL> (1,852)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/10282011172D

 17 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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 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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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,853)
4236

>  <Formula> (1,853)
C13H22O4

>  <MolWeight> (1,853)
242.31138

>  <Cat> (1,853)
S5929

>  <Name> (1,853)
4-Octyl Itaconate

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
Nrf2

>  <Form> (1,853)
Free Base

>  <CAS> (1,853)
3133-16-2

>  <URL> (1,853)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 17 18  2  0  0  0  0
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  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,854)
4239

>  <Formula> (1,854)
C13H15N3O2S

>  <MolWeight> (1,854)
277.3421

>  <Cat> (1,854)
S5933

>  <Name> (1,854)
K 858

>  <Synonyms> (1,854)
N/A

>  <Target> (1,854)
Kinesin

>  <Form> (1,854)
Free Base

>  <CAS> (1,854)
72926-24-0

>  <URL> (1,854)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/10282011172D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,855)
4241

>  <Formula> (1,855)
C19H33NO2

>  <MolWeight> (1,855)
307.47082

>  <Cat> (1,855)
S5950

>  <Name> (1,855)
Fingolimod

>  <Form> (1,855)
Free Base

>  <CAS> (1,855)
162359-55-9

$$$$

csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,856)
4245

>  <Formula> (1,856)
C16H11Cl2FO2

>  <MolWeight> (1,856)
325.1617432

>  <Cat> (1,856)
S7323

>  <Name> (1,856)
CHF 5074

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
Gamma-secretase

>  <Form> (1,856)
Free Base

>  <CAS> (1,856)
749269-83-8

>  <URL> (1,856)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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1672665-49-4

>  <URL> (1,857)
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>  <Formula> (1,858)
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N/A

>  <Target> (1,858)
Epigenetic Reader Do

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Free Base

>  <CAS> (1,858)
18228-17-6

>  <URL> (1,858)
http://www.selleckchem.com/products/kg-501-2-naphthol-as-e-phosphate.html

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>  <MolWeight> (1,859)
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N/A

>  <Target> (1,859)
Chk

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Free Base

>  <CAS> (1,859)
1196541-47-5

>  <URL> (1,859)
http://www.selleckchem.com/products/gdc-0575.html

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S8592

>  <Name> (1,861)
Pamiparib (BGB-290)

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
PARP

>  <Form> (1,861)
Free Base

>  <CAS> (1,861)
1446261-44-4

>  <URL> (1,861)
http://www.selleckchem.com/products/bgb-290.html

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csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,862)
4255

>  <Formula> (1,862)
C24H18ClN3O3

>  <MolWeight> (1,862)
431.87102

>  <Cat> (1,862)
S8654

>  <Name> (1,862)
ex229 (compound 991)

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
AMPK

>  <Form> (1,862)
Free Base

>  <CAS> (1,862)
1219739-36-2

>  <URL> (1,862)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/10282011172D

 42 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,863)
4259

>  <Formula> (1,863)
C34H48N4O4

>  <MolWeight> (1,863)
576.76932

>  <Cat> (1,863)
S8702

>  <Name> (1,863)
EBI-2511

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
EZH1/2

>  <Form> (1,863)
Free Base

>  <CAS> (1,863)
2098546-05-3

>  <URL> (1,863)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (1,864)
4260

>  <Formula> (1,864)
C20H21N3O5S

>  <MolWeight> (1,864)
415.46284

>  <Cat> (1,864)
S8714

>  <Name> (1,864)
INCB057643

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Epigenetic Reader Do

>  <Form> (1,864)
Free Base

>  <CAS> (1,864)
1820889-23-3

>  <URL> (1,864)
http://www.selleckchem.com/products/incb057643.html

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csChFnd80/10282011172D

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>  <Formula> (1,869)
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>  <MolWeight> (1,869)
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>  <Name> (1,869)
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>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Rho

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Free Base

>  <CAS> (1,869)
2097938-73-1

>  <URL> (1,869)
http://www.selleckchem.com/products/mbq-167.html

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>  <Formula> (1,870)
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>  <MolWeight> (1,870)
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>  <Cat> (1,870)
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>  <Name> (1,870)
leniolisib(CDZ 173)

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
PI3K

>  <Form> (1,870)
Free Base

>  <CAS> (1,870)
1354690-24-6

>  <URL> (1,870)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

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csChFnd80/10282011172D

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>  <Formula> (1,871)
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>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
Wnt/beta-catenin

>  <Form> (1,871)
Free Base

>  <CAS> (1,871)
1467093-03-3

>  <URL> (1,871)
http://www.selleckchem.com/products/adavivint.html

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>  <Formula> (1,872)
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>  <Cat> (1,872)
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>  <Target> (1,872)
Epigenetic Reader Do

>  <Form> (1,872)
Free Base

>  <CAS> (1,872)
2229039-45-4

>  <URL> (1,872)
http://www.selleckchem.com/products/zl0420.html

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Autophagy

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1807988-47-1

>  <URL> (1,873)
http://www.selleckchem.com/products/iitz-01.html

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csChFnd80/10282011172D

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>  <Formula> (1,874)
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>  <MolWeight> (1,874)
434.9164

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>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
PPAR

>  <Form> (1,874)
Free Base

>  <CAS> (1,874)
927961-18-0

>  <URL> (1,874)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/10282011172D

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>  <Formula> (1,875)
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>  <MolWeight> (1,875)
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>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
HIF

>  <Form> (1,875)
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>  <CAS> (1,875)
1429054-28-3

>  <URL> (1,875)
http://www.selleckchem.com/products/idf-11774.html

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S9002 L-Fucose.cdx
csChFnd80/10282011172D

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>  <MolWeight> (1,876)
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free base

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2438-80-4

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/10282011172D

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>  <Formula> (1,877)
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>  <MolWeight> (1,877)
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>  <Cat> (1,877)
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>  <Name> (1,877)
Homoharringtonine

>  <CAS> (1,877)
26833-87-4

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/10282011172D

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    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    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
    2.8000    0.0000    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
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    7.0000    4.8497    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
    9.4098    3.0706    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
  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  7 18  2  0  0  0  0
  6 19  2  0  0  0  0
 13 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,878)
4288

>  <Formula> (1,878)
C18H14O3

>  <MolWeight> (1,878)
278.30196

>  <Cat> (1,878)
S9020

>  <Name> (1,878)
Dihydrotanshinone I

>  <Form> (1,878)
free base

>  <CAS> (1,878)
87205-99-0

$$$$
S9026 Hastatoside.cdx
csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1702    8.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    6.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    4.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847    6.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    4.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9960    4.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3847    4.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5993    6.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7935    6.5426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847   10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1539    9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7653    6.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5993   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 19  1  1  0  0  0
 10  2  2  0  0  0  0
 16  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  1  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 11  1  1  0  0  0
  5 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  2  0  0  0  0
  8  7  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 24 16  1  0  0  0  0
 28 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,879)
4290

>  <Formula> (1,879)
C17H24O11

>  <MolWeight> (1,879)
404.36586

>  <Cat> (1,879)
S9026

>  <Name> (1,879)
Hastatoside

>  <Form> (1,879)
free base

>  <CAS> (1,879)
50816-24-5

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/10282011172D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
4292

>  <Formula> (1,880)
C38H46O8

>  <MolWeight> (1,880)
630.76704

>  <Cat> (1,880)
S9031

>  <Name> (1,880)
Gambogenic acid

>  <Form> (1,880)
free base

>  <CAS> (1,880)
173932-75-7

$$$$

csChFnd80/10282011172D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7979    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    6.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    5.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8689    3.8163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6554    4.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7914    8.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  1  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,881)
4293

>  <Formula> (1,881)
C22H36O3

>  <MolWeight> (1,881)
348.51944

>  <Cat> (1,881)
S9033

>  <Name> (1,881)
Incensole acetate

>  <Form> (1,881)
free base

>  <CAS> (1,881)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/10282011172D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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csChFnd80/10282011172D

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    4.5671    4.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,887)
4303

>  <Formula> (1,887)
C20H18O8

>  <MolWeight> (1,887)
386.35212

>  <Cat> (1,887)
S9053

>  <Name> (1,887)
Irisflorentin

>  <Form> (1,887)
free base

>  <CAS> (1,887)
41743-73-1

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/10282011172D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6566    5.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1218    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  2  0  0  0  0
 14  3  2  0  0  0  0
 28  3  1  0  0  0  0
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 21  4  2  0  0  0  0
 29  4  1  0  0  0  0
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 15  5  1  0  0  0  0
  6  8  1  0  0  0  0
  9  6  2  0  0  0  0
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 10  7  1  0  0  0  0
 22  7  2  0  0  0  0
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 34 14  1  0  0  0  0
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 36 16  1  0  0  0  0
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 35 17  1  0  0  0  0
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M  END
>  <Mol_ID> (1,888)
4305

>  <Formula> (1,888)
C26H22O10

>  <MolWeight> (1,888)
494.44688

>  <Cat> (1,888)
S9055

>  <Name> (1,888)
Salvianolic acid A

>  <Form> (1,888)
free base

>  <CAS> (1,888)
96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/10282011172D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,889)
4307

>  <Formula> (1,889)
C10H16KNO9S2

>  <MolWeight> (1,889)
397.46364

>  <Cat> (1,889)
S9057

>  <Name> (1,889)
Sinigrin

>  <Form> (1,889)
free base

>  <CAS> (1,889)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/10282011172D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,890)
4311

>  <Formula> (1,890)
C27H32O16

>  <MolWeight> (1,890)
612.53338

>  <Cat> (1,890)
S9061

>  <Name> (1,890)
Hydroxy safflor yellow A

>  <Form> (1,890)
free base

>  <CAS> (1,890)
78281-02-4

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/10282011172D

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csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,896)
4329

>  <Formula> (1,896)
C21H20O6

>  <MolWeight> (1,896)
368.3799

>  <Cat> (1,896)
S9080

>  <Name> (1,896)
Anhydroicaritin

>  <Form> (1,896)
free base

>  <CAS> (1,896)
118525-40-9

$$$$
S9084 Rhoifolin.cdx
csChFnd80/10282011172D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,897)
4333

>  <Formula> (1,897)
C27H30O14

>  <MolWeight> (1,897)
578.5187

>  <Cat> (1,897)
S9084

>  <Name> (1,897)
Rhoifolin

>  <Form> (1,897)
free base

>  <CAS> (1,897)
17306-46-6

$$$$
S9085 Corynoline.cdx
csChFnd80/10282011172D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,898)
4334

>  <Formula> (1,898)
C21H21NO5

>  <MolWeight> (1,898)
367.39514

>  <Cat> (1,898)
S9085

>  <Name> (1,898)
Corynoline

>  <Form> (1,898)
free base

>  <CAS> (1,898)
18797-79-0

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,899)
4337

>  <Formula> (1,899)
C22H22O10

>  <MolWeight> (1,899)
446.40408

>  <Cat> (1,899)
S9088

>  <Name> (1,899)
Calycosin-7-O-beta-D-glucoside

>  <Form> (1,899)
free base

>  <CAS> (1,899)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/10282011172D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (1,900)
88273

$$$$
S9091 10-Gingerol.cdx
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S9091

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10-Gingerol

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free base

>  <CAS> (1,901)
23513-15-7

$$$$
S9094 Pogostone.cdx
csChFnd80/10282011172D

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>  <CAS> (1,902)
23800-56-8

$$$$
S9095 Senegenin.cdx
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>  <CAS> (1,903)
2469-34-3

$$$$
S9098 Dehydrodiisoeugenol.cdx
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482-38-2

$$$$
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>  <Form> (1,914)
free base

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$$$$
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csChFnd80/10282011172D

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S9125 Apigetrin.cdx
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M  END
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>  <Formula> (1,920)
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>  <MolWeight> (1,920)
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>  <Cat> (1,920)
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>  <Name> (1,920)
Schizandrol B

>  <Form> (1,920)
free base

>  <CAS> (1,920)
58546-54-6

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,921)
4371

>  <Formula> (1,921)
C36H62O9

>  <MolWeight> (1,921)
638.87208

>  <Cat> (1,921)
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>  <Name> (1,921)
20(S)-Ginsenoside Rh1

>  <Form> (1,921)
free base

>  <CAS> (1,921)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,922)
4377

>  <Formula> (1,922)
C16H18O9

>  <MolWeight> (1,922)
354.30872

>  <Cat> (1,922)
S9136

>  <Name> (1,922)
Neochlorogenic acid

>  <Form> (1,922)
free base

>  <CAS> (1,922)
906-33-2

$$$$
S9141 Berbamine.cdx
csChFnd80/10282011172D

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107534-93-0

$$$$
S9148 Peiminine.cdx
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18059-10-4

$$$$
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38642-49-8

$$$$
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M  END
>  <Mol_ID> (1,927)
4390

>  <Formula> (1,927)
C20H18NO4+

>  <MolWeight> (1,927)
336.36122

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>  <Name> (1,927)
Epiberberine

>  <Form> (1,927)
free base

>  <CAS> (1,927)
1816598

$$$$
S9155 Aurantio-obtusin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,928)
4393

>  <Formula> (1,928)
C17H14O7

>  <MolWeight> (1,928)
330.28886

>  <Cat> (1,928)
S9155

>  <Name> (1,928)
Aurantio-obtusin

>  <Form> (1,928)
free base

>  <CAS> (1,928)
67979-25-3

$$$$
S9159 Momordin Ic.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,929)
4395

>  <Formula> (1,929)
C41H64O13

>  <MolWeight> (1,929)
764.93906

>  <Cat> (1,929)
S9159

>  <Name> (1,929)
Momordin Ic

>  <Form> (1,929)
free base

>  <CAS> (1,929)
96990-18-0

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/10282011172D

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19210-12-9

$$$$
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free base

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6873-13-8

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/10282011172D

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free base

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2009-24-7

$$$$
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free base

>  <CAS> (1,937)
7431-77-8

$$$$
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csChFnd80/10282011172D

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csChFnd80/10282011172D

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csChFnd80/10282011172D

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free base

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13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/10282011172D

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free base

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458-36-6

$$$$

csChFnd80/10282011172D

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Indirubin-3'-oxime

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CDK

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160807-49-8

>  <URL> (1,945)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9225 Santalol.cdx
csChFnd80/10282011172D

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free base

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11031-45-1

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csChFnd80/10282011172D

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61301-33-5

$$$$
S9231 Schisanhenol.cdx
csChFnd80/10282011172D

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S9241 Polygalaxanthone III.cdx
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free base

>  <CAS> (1,956)
72581-71-6

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/10282011172D

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>  <Cat> (1,957)
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>  <Name> (1,957)
Lithospermic acid

>  <Form> (1,957)
free base

>  <CAS> (1,957)
28831-65-4

$$$$
S9263 3-n-Butylphathlide.cdx
csChFnd80/10282011172D

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>  <MolWeight> (1,958)
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>  <Cat> (1,958)
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>  <Name> (1,958)
3-n-Butylphathlide

>  <Form> (1,958)
free base

>  <CAS> (1,958)
6066-49-5

$$$$
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csChFnd80/10282011172D

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>  <MolWeight> (1,959)
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>  <Cat> (1,959)
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>  <Name> (1,959)
7-Epitaxol

>  <CAS> (1,959)
105454-04-4

$$$$
S9272 Koumine.cdx
csChFnd80/10282011172D

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    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> (1,960)
4477

>  <Formula> (1,960)
C20H22N2O

>  <MolWeight> (1,960)
306.40148

>  <Cat> (1,960)
S9272

>  <Name> (1,960)
Koumine

>  <Form> (1,960)
free base

>  <CAS> (1,960)
1358-76-5

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/10282011172D

 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> (1,961)
4478

>  <Formula> (1,961)
C25H24O12

>  <MolWeight> (1,961)
516.45086

>  <Cat> (1,961)
S9274

>  <Name> (1,961)
Isochlorogenic acid B

>  <Form> (1,961)
free base

>  <CAS> (1,961)
14534-61-3

$$$$
S9275 Isoguanosine.cdx
csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6385    5.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701    5.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    3.8975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7930    6.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    7.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    7.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757    2.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.4744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112    7.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    9.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960    1.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7082    2.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8307    4.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    1.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 15 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 19  1  6  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
4479

>  <Formula> (1,962)
C10H13N5O5

>  <MolWeight> (1,962)
283.24072

>  <Cat> (1,962)
S9275

>  <Name> (1,962)
Isoguanosine

>  <Form> (1,962)
free base

>  <CAS> (1,962)
1818-71-9

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/10282011172D

 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> (1,963)
4484

>  <Formula> (1,963)
C20H18O5

>  <MolWeight> (1,963)
338.35392

>  <Cat> (1,963)
S9280

>  <Name> (1,963)
Demethoxycurcumin

>  <Form> (1,963)
free base

>  <CAS> (1,963)
22608-11-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/10282011172D

 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
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30861-27-9

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M  END
>  <Mol_ID> (1,969)
4496

>  <Formula> (1,969)
C21H22O9

>  <MolWeight> (1,969)
418.39398

>  <Cat> (1,969)
S9293

>  <Name> (1,969)
Isoliquiritin

>  <CAS> (1,969)
5041-81-6

$$$$
S9298 Corylin.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,970)
4500

>  <Formula> (1,970)
C20H16O4

>  <MolWeight> (1,970)
320.33864

>  <Cat> (1,970)
S9298

>  <Name> (1,970)
Corylin

>  <Form> (1,970)
free base

>  <CAS> (1,970)
53947-92-5

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,971)
4501

>  <Formula> (1,971)
C36H62O9

>  <MolWeight> (1,971)
638.87208

>  <Cat> (1,971)
S9299

>  <Name> (1,971)
Ginsenoside F1

>  <Form> (1,971)
free base

>  <CAS> (1,971)
53963-43-2

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/10282011172D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,972)
4509

>  <Formula> (1,972)
C21H21ClO11

>  <MolWeight> (1,972)
484.83784

>  <Cat> (1,972)
S9312

>  <Name> (1,972)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,972)
free base

>  <CAS> (1,972)
7084-24-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/10282011172D

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M  END
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>  <Formula> (1,973)
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>  <MolWeight> (1,973)
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>  <Name> (1,973)
Praeruptorin A

>  <Form> (1,973)
free base

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73069-25-7

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/10282011172D

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4514

>  <Formula> (1,974)
C36H62O9

>  <MolWeight> (1,974)
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>  <Cat> (1,974)
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>  <Name> (1,974)
(20R)-Ginsenoside Rh1

>  <Form> (1,974)
free base

>  <CAS> (1,974)
80952-71-2

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (1,975)
4515

>  <Formula> (1,975)
C16H18O9

>  <MolWeight> (1,975)
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>  <Cat> (1,975)
S9319

>  <Name> (1,975)
Cryptochlorogenic acid

>  <Form> (1,975)
free base

>  <CAS> (1,975)
905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/10282011172D

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free base

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38665-01-9

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/10282011172D

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Parecoxib Sodium

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calcium channel

>  <Form> (1,977)
free base

>  <CAS> (1,977)
198470-85-8

>  <URL> (1,977)
http://selleckchem.com/products/.html

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/10282011172D

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free base

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452-86-8

>  <URL> (1,978)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/10282011172D

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C21H20ClN3O3S

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>  <Name> (1,979)
Amsacrine hydrochloride

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free base

>  <CAS> (1,979)
54301-15-4

>  <URL> (1,979)
http://selleckchem.com/products/.html

$$$$
S5221 Diludine.cdx
csChFnd80/10282011172D

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1149-23-1

>  <URL> (1,980)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/10282011172D

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>  <Formula> (1,981)
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Ethyl caffeate

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Cox-2, iNOS, NOS II, and PGE2

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102-37-4

>  <URL> (1,981)
http://selleckchem.com/products/.html

$$$$
S5280 Dimemorfan phosphate.cdx
csChFnd80/10282011172D

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>  <Name> (1,982)
Dimemorfan phosphate

>  <Target> (1,982)
ER-alpha

>  <CAS> (1,982)
36304-84-4

>  <URL> (1,982)
http://selleckchem.com/products/.html

$$$$
S5577 6-Biopterin.cdx
csChFnd80/10282011172D

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6-Biopterin

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"NO Synthase
Endogenous Metabolite"

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free base

>  <CAS> (1,983)
22150-76-1
22150-76-1

>  <URL> (1,983)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/10282011172D

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Tyrosinase

>  <CAS> (1,984)
18979-61-8

>  <URL> (1,984)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/10282011172D

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C14H14N2O

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Metyrapone

>  <Target> (1,985)
"Cytochrome P450
Autophagy"

>  <Form> (1,985)
free base

>  <CAS> (1,985)
54-36-4

>  <URL> (1,985)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,986)
4574

>  <Formula> (1,986)
C27H30O6

>  <MolWeight> (1,986)
450.5235

>  <Cat> (1,986)
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>  <Name> (1,986)
Sofalcone

>  <Target> (1,986)
Autophagy

>  <Form> (1,986)
free base

>  <CAS> (1,986)
64506-49-6

>  <URL> (1,986)
http://selleckchem.com/products/.html

$$$$
S5605 Tos-Arg-OMe.HCl.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,987)
4585

>  <Formula> (1,987)
C14H23ClN4O4S

>  <MolWeight> (1,987)
378.87482

>  <Cat> (1,987)
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>  <Name> (1,987)
Tos-Arg-OMe.HCl

>  <Target> (1,987)
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>  <Form> (1,987)
free base

>  <CAS> (1,987)
1784-03-8

>  <URL> (1,987)
http://selleckchem.com/products/.html

$$$$
S5641 Rhodamine B.cdx
csChFnd80/10282011172D

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 10 18  2  0  0  0  0
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 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,988)
4598

>  <Formula> (1,988)
C28H31ClN2O3

>  <MolWeight> (1,988)
479.01034

>  <Cat> (1,988)
S5641

>  <Name> (1,988)
Rhodamine B

>  <Target> (1,988)
Others

>  <CAS> (1,988)
81-88-9

>  <URL> (1,988)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/10282011172D

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 21 23  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,989)
4599

>  <Formula> (1,989)
C20H18NO4+

>  <MolWeight> (1,989)
336.36122

>  <Cat> (1,989)
S9046

>  <Name> (1,989)
Berberine

>  <Form> (1,989)
free base

>  <CAS> (1,989)
2086-83-1

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/10282011172D

 23 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
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  5 14  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 19  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,990)
4600

>  <Formula> (1,990)
C14H22ClN3O5

>  <MolWeight> (1,990)
347.79458

>  <Cat> (1,990)
S9047

>  <Name> (1,990)
Leonurine Hydrochloride

>  <Form> (1,990)
free base

>  <CAS> (1,990)
24735-18-0

$$$$
S9027 Corynoxine.cdx
csChFnd80/10282011172D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4653    7.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8958    5.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  8  1  1  0  0  0
 12  1  1  0  0  0  0
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  9  3  1  0  0  0  0
  7  4  1  1  0  0  0
 11  4  1  0  0  0  0
 16  4  2  0  0  0  0
 13  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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 14  7  1  0  0  0  0
 10  8  2  0  0  0  0
 20  8  1  0  0  0  0
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 17 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,991)
4601

>  <Formula> (1,991)
C22H28N2O4

>  <MolWeight> (1,991)
384.46872

>  <Cat> (1,991)
S9027

>  <Name> (1,991)
Corynoxine

>  <Form> (1,991)
free base

>  <CAS> (1,991)
6877-32-3

$$$$
S9038 Calycosin.cdx
csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,992)
4602

>  <Formula> (1,992)
C16H12O5

>  <MolWeight> (1,992)
284.26348

>  <Cat> (1,992)
S9038

>  <Name> (1,992)
Calycosin

>  <Form> (1,992)
free base

>  <CAS> (1,992)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/10282011172D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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4547-24-4

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>  <CAS> (1,994)
18683-91-5

>  <URL> (1,994)
http://selleckchem.com/products/.html

$$$$
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67416-61-9

$$$$
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2447-54-3

$$$$
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>  <Mol_ID> (1,997)
4610

>  <Formula> (1,997)
C36H62O8

>  <MolWeight> (1,997)
622.87268

>  <Cat> (1,997)
S9036

>  <Name> (1,997)
(20R)Ginsenoside Rh2

>  <Form> (1,997)
free base

>  <CAS> (1,997)
112246-15-8

$$$$
S9042 Wedelolactone.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,998)
4611

>  <Formula> (1,998)
C16H10O7

>  <MolWeight> (1,998)
314.2464

>  <Cat> (1,998)
S9042

>  <Name> (1,998)
Wedelolactone

>  <Form> (1,998)
free base

>  <CAS> (1,998)
524-12-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/10282011172D

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>  <Mol_ID> (1,999)
4618

>  <Formula> (1,999)
C21H20O11

>  <MolWeight> (1,999)
448.3769

>  <Cat> (1,999)
S9018

>  <Name> (1,999)
Luteoloside

>  <Form> (1,999)
free base

>  <CAS> (1,999)
1268798

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,000)
4620

>  <Formula> (2,000)
C42H72O13

>  <MolWeight> (2,000)
785.01328

>  <Cat> (2,000)
S9021

>  <Name> (2,000)
(20R)Ginsenoside Rg3

>  <Form> (2,000)
free base

>  <CAS> (2,000)
38243-03-7

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,001)
4621

>  <Formula> (2,001)
C42H72O13

>  <MolWeight> (2,001)
785.01328

>  <Cat> (2,001)
S9022

>  <Name> (2,001)
20S-Ginsenoside Rg3

>  <Form> (2,001)
free base

>  <CAS> (2,001)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,002)
4622

>  <Formula> (2,002)
C30H48O4

>  <MolWeight> (2,002)
472.69972

>  <Cat> (2,002)
S9040

>  <Name> (2,002)
Maslinic acid

>  <Form> (2,002)
free base

>  <CAS> (2,002)
4373-41-5

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,003)
4639

>  <Formula> (2,003)
C11H12O4

>  <MolWeight> (2,003)
208.21058

>  <Cat> (2,003)
S9341

>  <Name> (2,003)
3,4-Dimethoxycinnamic acid

>  <Form> (2,003)
free base

>  <CAS> (2,003)
2316-26-9

$$$$
S9344 DL-Methionine.cdx
csChFnd80/10282011172D

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59-51-8

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csChFnd80/10282011172D

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119-84-6

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csChFnd80/10282011172D

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1034-01-1

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csChFnd80/10282011172D

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sodium salt trihydrate 

>  <CAS> (2,007)
74252-25-8

>  <URL> (2,007)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/10282011172D

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Abl/Src

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hydrochloride 

>  <CAS> (2,008)
854001-07-3

>  <URL> (2,008)
http://selleckchem.com/products/.html

$$$$
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260264-93-5

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http://selleckchem.com/products/gi254023x.html

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HCV Protease

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free base

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1370468-36-2

>  <URL> (2,010)
http://selleckchem.com/products/elbasvir.html

$$$$
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csChFnd80/10282011172D

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6533-00-2 

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169590-41-4 

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M  END
>  <Mol_ID> (2,013)
4686

>  <Formula> (2,013)
C27H32F2N8

>  <MolWeight> (2,013)
506.5933864

>  <Cat> (2,013)
S5716

>  <Name> (2,013)
Abemaciclib

>  <Synonyms> (2,013)
LY2835219

>  <Target> (2,013)
CDK

>  <Form> (2,013)
free base

>  <CAS> (2,013)
1231929-97-7 

>  <URL> (2,013)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5565 Triflupromazine hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,014)
4691

>  <Formula> (2,014)
C18H20ClF3N2S

>  <MolWeight> (2,014)
388.8780096

>  <Cat> (2,014)
S5565

>  <Name> (2,014)
Triflupromazine hydrochloride

>  <Target> (2,014)
D1/D2 receptor

>  <CAS> (2,014)
1098-60-8

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,015)
4694

>  <Formula> (2,015)
C20H21N3O2

>  <MolWeight> (2,015)
335.39964

>  <Cat> (2,015)
S8049

>  <Name> (2,015)
Tubastatin A

>  <Target> (2,015)
others

>  <CAS> (2,015)
1252003-15-8

>  <URL> (2,015)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/10282011172D

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 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,016)
4700

>  <Formula> (2,016)
C33H44BrN5O8S

>  <MolWeight> (2,016)
750.70016

>  <Cat> (2,016)
S4309

>  <Name> (2,016)
Bromocriptine Mesylate

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
Others

>  <Form> (2,016)
Mesylate

>  <CAS> (2,016)
22260-51-1

>  <URL> (2,016)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.0397    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.1244    2.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9154    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  1  0  0  0
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  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
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M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,017)
4725

>  <Formula> (2,017)
C6H10O6

>  <MolWeight> (2,017)
178.14

>  <Cat> (2,017)
S4676

>  <Name> (2,017)
Gluconolactone

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Others

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
90-80-2

>  <URL> (2,017)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/10282011172D

  8  8  0  0  0  0  0  0  0  0999 V2000
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    2.1543    1.2125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.5543    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,018)
4728

>  <Formula> (2,018)
C4H7NO2S

>  <MolWeight> (2,018)
133.16888

>  <Cat> (2,018)
S4993

>  <Name> (2,018)
Timonacic

>  <Synonyms> (2,018)
Thiazolidine-4-carboxylic acid; Detoxepa; Hepalidine; 1,3-Thiazolidine-4-carboxylic acid

>  <Target> (2,018)
Others

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
444-27-9

>  <URL> (2,018)
http://www.selleckchem.com/products/timonacic.html

$$$$

csChFnd80/10282011172D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  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  2  0  0  0  0
 17 13  1  0  0  0  0
  9 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  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 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
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,019)
4730

>  <Formula> (2,019)
C29H37N7O5S

>  <MolWeight> (2,019)
595.71298

>  <Cat> (2,019)
S5078

>  <Name> (2,019)
Osimertinib mesylate

>  <Synonyms> (2,019)
AZD9291 mesylate

>  <Target> (2,019)
EGFR

>  <Form> (2,019)
mesylate

>  <CAS> (2,019)
1421373-66-1

>  <URL> (2,019)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,020)
4732

>  <Formula> (2,020)
C14H14O3

>  <MolWeight> (2,020)
230.25916

>  <Cat> (2,020)
S5177

>  <Name> (2,020)
Naproxen

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
COX

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
22204-53-1

>  <URL> (2,020)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/10282011172D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,021)
4735

>  <Formula> (2,021)
C18H21ClN2O4S

>  <MolWeight> (2,021)
396.88834

>  <Cat> (2,021)
S5182

>  <Name> (2,021)
GSK4112

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
Others

>  <Form> (2,021)
Free Base

>  <CAS> (2,021)
1216744-19-2

>  <URL> (2,021)
http://www.selleckchem.com/products/gsk4112.html

$$$$

csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  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
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,022)
4739

>  <Formula> (2,022)
C19H17N4NaO2S

>  <MolWeight> (2,022)
388.41865

>  <Cat> (2,022)
S5502

>  <Name> (2,022)
Ilaprazole sodium

>  <Synonyms> (2,022)
IY-81149 sodium

>  <Target> (2,022)
Proton Pump

>  <Form> (2,022)
Sodium Salt

>  <CAS> (2,022)
172152-50-0

>  <URL> (2,022)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/10282011172D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,023)
4741

>  <Formula> (2,023)
C13H12Cl2O4

>  <MolWeight> (2,023)
303.13798

>  <Cat> (2,023)
S5561

>  <Name> (2,023)
Ethacrynic Acid

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
Others

>  <Form> (2,023)
Free Base

>  <CAS> (2,023)
58-54-8

>  <URL> (2,023)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,024)
4742

>  <Formula> (2,024)
C12H12ClN

>  <MolWeight> (2,024)
205.68338

>  <Cat> (2,024)
S5604

>  <Name> (2,024)
Diphenylamine Hydrochloride

>  <Synonyms> (2,024)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (2,024)
Others

>  <Form> (2,024)
Hydrochloride

>  <CAS> (2,024)
537-67-7

>  <URL> (2,024)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/10282011172D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4199    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    3.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7934    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  3  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
4743

>  <Formula> (2,025)
C5H3N3

>  <MolWeight> (2,025)
105.09742

>  <Cat> (2,025)
S5611

>  <Name> (2,025)
2-cyano-Pyrimidine

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
Cysteine Protease

>  <Form> (2,025)
Free Base

>  <CAS> (2,025)
14080-23-0

>  <URL> (2,025)
http://www.selleckchem.com/products/2-cyano-pyrimidine.html

$$$$

csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,026)
4747

>  <Formula> (2,026)
C17H18N3NaO3S

>  <MolWeight> (2,026)
367.39789

>  <Cat> (2,026)
S5658

>  <Name> (2,026)
Omeprazole Sodium

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
Proton Pump

>  <Form> (2,026)
Sodium Salt

>  <CAS> (2,026)
95510-70-6

>  <URL> (2,026)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
4754

>  <Formula> (2,027)
C6H7N5O3

>  <MolWeight> (2,027)
197.15148

>  <Cat> (2,027)
S5677

>  <Name> (2,027)
Xanthopterin Hydrate

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
Others

>  <Form> (2,027)
Hydrate

>  <CAS> (2,027)
5979-01-1

>  <URL> (2,027)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/10282011172D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,028)
4760

>  <Formula> (2,028)
C15H8N2O2

>  <MolWeight> (2,028)
248.23622

>  <Cat> (2,028)
S5686

>  <Name> (2,028)
Tryptanthrin

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Immunology & Inflamm

>  <Form> (2,028)
Free Base

>  <CAS> (2,028)
13220-57-0

>  <URL> (2,028)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,029)
4767

>  <Formula> (2,029)
C16H16N4O2S2

>  <MolWeight> (2,029)
360.45384

>  <Cat> (2,029)
S5696

>  <Name> (2,029)
JNJ0966

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
Others

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
315705-75-0

>  <URL> (2,029)
http://www.selleckchem.com/products/jnj0966.html

$$$$

csChFnd80/10282011172D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  2  6  2  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (2,030)
4769

>  <Formula> (2,030)
C19H24N2O6

>  <MolWeight> (2,030)
376.40366

>  <Cat> (2,030)
S5698

>  <Name> (2,030)
Ketorolac tromethamine salt

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
COX

>  <Form> (2,030)
tromethamine salt

>  <CAS> (2,030)
74103-07-4

>  <URL> (2,030)
http://www.selleckchem.com/products/ketorolac-tromethamine-salt.html

$$$$

csChFnd80/10282011172D

 60 66  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,031)
4775

>  <Formula> (2,031)
C38H46F4N6O9S

>  <MolWeight> (2,031)
838.8652528

>  <Cat> (2,031)
S5720

>  <Name> (2,031)
Glecaprevir

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
HCV Protease

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
1365970-03-1

>  <URL> (2,031)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/10282011172D

 44 42  0  0  0  0  0  0  0  0999 V2000
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   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7334    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1334    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
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 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 25 28  1  0  0  0  0
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 26 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,032)
4787

>  <Formula> (2,032)
C26H52N6O11S

>  <MolWeight> (2,032)
656.78968

>  <Cat> (2,032)
S5742

>  <Name> (2,032)
Deferoxamine mesylate

>  <Synonyms> (2,032)
desferrioxamine B

>  <Target> (2,032)
Others

>  <Form> (2,032)
mesylate

>  <CAS> (2,032)
138-14-7

>  <URL> (2,032)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/10282011172D

 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
    5.5906    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,033)
4796

>  <Formula> (2,033)
C12H12N2

>  <MolWeight> (2,033)
184.23708

>  <Cat> (2,033)
S5752

>  <Name> (2,033)
Abametapir

>  <Synonyms> (2,033)
HA-44, BRN 0123183

>  <Target> (2,033)
Others

>  <Form> (2,033)
Free Base

>  <CAS> (2,033)
1762-34-1

>  <URL> (2,033)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/10282011172D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
4798

>  <Formula> (2,034)
C16H20N7O6PS

>  <MolWeight> (2,034)
469.412061

>  <Cat> (2,034)
S5754

>  <Name> (2,034)
Baricitinib phosphate

>  <Synonyms> (2,034)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (2,034)
JAK

>  <Form> (2,034)
phosphate

>  <CAS> (2,034)
1187595-84-1

>  <URL> (2,034)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/10282011172D

 21 20  0  0  0  0  0  0  0  0999 V2000
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,035)
4803

>  <Formula> (2,035)
C19H34O2

>  <MolWeight> (2,035)
294.47206

>  <Cat> (2,035)
S5759

>  <Name> (2,035)
Methyl linoleate

>  <Synonyms> (2,035)
Linoleic acid methyl ester

>  <Target> (2,035)
Others

>  <Form> (2,035)
Free Base

>  <CAS> (2,035)
112-63-0

>  <URL> (2,035)
http://www.selleckchem.com/products/methyl-linoleate.html

$$$$

csChFnd80/10282011172D

 39 39  0  0  0  0  0  0  0  0999 V2000
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Aliskiren

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N/A

>  <Target> (2,036)
Others

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Free Base

>  <CAS> (2,036)
173334-57-1

>  <URL> (2,036)
http://www.selleckchem.com/products/aliskiren.html

$$$$

csChFnd80/10282011172D

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S5771

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sulforaphane

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N/A

>  <Target> (2,037)
Nrf2

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Free Base

>  <CAS> (2,037)
4478-93-7

>  <URL> (2,037)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (2,038)
4815

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C17H13N3O2

>  <MolWeight> (2,038)
291.30402

>  <Cat> (2,038)
S5772

>  <Name> (2,038)
AS-8351

>  <Synonyms> (2,038)
N/A

>  <Target> (2,038)
Histone Demethylase

>  <Form> (2,038)
Free Base

>  <CAS> (2,038)
796-42-9

>  <URL> (2,038)
http://www.selleckchem.com/products/as-8351.html

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csChFnd80/10282011172D

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>  <Mol_ID> (2,039)
4816

>  <Formula> (2,039)
C19H12F3NO3S2

>  <MolWeight> (2,039)
423.4286896

>  <Cat> (2,039)
S5774

>  <Name> (2,039)
CY-09

>  <Synonyms> (2,039)
N/A

>  <Target> (2,039)
Immunology & Inflamm

>  <Form> (2,039)
Free Base

>  <CAS> (2,039)
1073612-91-5

>  <URL> (2,039)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/10282011172D

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4826

>  <Formula> (2,040)
C31H44N2O5S

>  <MolWeight> (2,040)
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>  <Cat> (2,040)
S5787

>  <Name> (2,040)
Dronedarone

>  <Synonyms> (2,040)
SR33589

>  <Target> (2,040)
Others

>  <Form> (2,040)
Free Base

>  <CAS> (2,040)
141626-36-0

>  <URL> (2,040)
http://www.selleckchem.com/products/dronedarone.html

$$$$

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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
4827

>  <Formula> (2,041)
C16H17BrN2S

>  <MolWeight> (2,041)
349.28858

>  <Cat> (2,041)
S5791

>  <Name> (2,041)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (2,041)
N/A

>  <Target> (2,041)
p53

>  <Form> (2,041)
hydrobromide 

>  <CAS> (2,041)
511296-88-1

>  <URL> (2,041)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/10282011172D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,042)
4836

>  <Formula> (2,042)
C5H10N2O2S

>  <MolWeight> (2,042)
162.2101

>  <Cat> (2,042)
S5804

>  <Name> (2,042)
N-Acetylcysteine amide

>  <Synonyms> (2,042)
N/A

>  <Target> (2,042)
Immunology & Inflamm

>  <Form> (2,042)
Free Base

>  <CAS> (2,042)
38520-57-9

>  <URL> (2,042)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/10282011172D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.8976    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    2.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    2.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7466    2.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9467    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,043)
4841

>  <Formula> (2,043)
C11H15BrN2O

>  <MolWeight> (2,043)
271.1536

>  <Cat> (2,043)
S5810

>  <Name> (2,043)
UF010

>  <Synonyms> (2,043)
N/A

>  <Target> (2,043)
HDAC

>  <Form> (2,043)
Free Base

>  <CAS> (2,043)
537672-41-6 

>  <URL> (2,043)
http://www.selleckchem.com/products/uf010.html

$$$$

csChFnd80/10282011172D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (2,044)
4842

>  <Formula> (2,044)
C5H10ClN3S

>  <MolWeight> (2,044)
179.671

>  <Cat> (2,044)
S5811

>  <Name> (2,044)
Kevetrin hydrochloride

>  <Synonyms> (2,044)
Thioureidobutyronitrile HCl

>  <Target> (2,044)
p53

>  <Form> (2,044)
hydrochloride

>  <CAS> (2,044)
66592-89-0

>  <URL> (2,044)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/10282011172D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    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
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  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
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,045)
4843

>  <Formula> (2,045)
C22H28ClNO5

>  <MolWeight> (2,045)
421.91442

>  <Cat> (2,045)
S5812

>  <Name> (2,045)
Choline Fenofibrate

>  <Synonyms> (2,045)
N/A

>  <Target> (2,045)
PPAR

>  <Form> (2,045)
Free Base

>  <CAS> (2,045)
856676-23-8

>  <URL> (2,045)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3030    1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    4.5314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930    3.4589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    5.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    5.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4479    0.1726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7222    3.9935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3264    3.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0812    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523    5.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4719    5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    4.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3515    5.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    2.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    6.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
4845

>  <Formula> (2,046)
C18H19F3N2O4S2

>  <MolWeight> (2,046)
448.4796696

>  <Cat> (2,046)
S5815

>  <Name> (2,046)
WAY-316606

>  <Synonyms> (2,046)
N/A

>  <Target> (2,046)
Wnt/beta-catenin

>  <Form> (2,046)
Free Base

>  <CAS> (2,046)
915759-45-4

>  <URL> (2,046)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/10282011172D

 87 96  0  0  0  0  0  0  0  0999 V2000
   13.1842    9.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5670    9.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1943   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5487    8.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4481    8.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0687   11.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    9.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133   11.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1659    8.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1842    7.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8308    8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4515   11.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3325   10.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8548    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   12.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.6548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2892    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6720    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <URL> (2,047)
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  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,050)
4854

>  <Formula> (2,050)
C9H10O

>  <MolWeight> (2,050)
134.1751

>  <Cat> (2,050)
S5824

>  <Name> (2,050)
Cinnamyl alcohol

>  <Synonyms> (2,050)
N/A

>  <Target> (2,050)
Others

>  <Form> (2,050)
Free Base

>  <CAS> (2,050)
104-54-1

>  <URL> (2,050)
http://www.selleckchem.com/products/cinnamyl-alcohol.html

$$$$

csChFnd80/10282011172D

  8  8  0  0  0  0  0  0  0  0999 V2000
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  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (2,051)
4862

>  <Formula> (2,051)
C5H5NO2

>  <MolWeight> (2,051)
111.0987

>  <Cat> (2,051)
S5832

>  <Name> (2,051)
Pyrrole-2-carboxylic acid

>  <Synonyms> (2,051)
2-Pyrrolecarboxylic acid

>  <Target> (2,051)
Others

>  <Form> (2,051)
Free Base

>  <CAS> (2,051)
634-97-9

>  <URL> (2,051)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/10282011172D

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 32 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,052)
4863

>  <Formula> (2,052)
C24H29N5O3

>  <MolWeight> (2,052)
435.51876

>  <Cat> (2,052)
S8772

>  <Name> (2,052)
LY 3200882 

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
TGF-beta/Smad

>  <Form> (2,052)
Free Base

>  <CAS> (2,052)
1898283-02-7

>  <URL> (2,052)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,053)
4864

>  <Formula> (2,053)
C15H16N2O2

>  <MolWeight> (2,053)
256.29974

>  <Cat> (2,053)
S8773

>  <Name> (2,053)
TH34

>  <Synonyms> (2,053)
N/A

>  <Target> (2,053)
HDAC

>  <Form> (2,053)
Free Base

>  <CAS> (2,053)
2196203-96-8

>  <URL> (2,053)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/10282011172D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,054)
4866

>  <Formula> (2,054)
C18H13F2N3O3S

>  <MolWeight> (2,054)
389.3759264

>  <Cat> (2,054)
S8776

>  <Name> (2,054)
WM-1119

>  <Synonyms> (2,054)
N/A

>  <Target> (2,054)
Histone Acetyltransf

>  <Form> (2,054)
Free Base

>  <CAS> (2,054)
2055397-28-7

>  <URL> (2,054)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,055)
4868

>  <Formula> (2,055)
C19H21N3O3S

>  <MolWeight> (2,055)
371.45334

>  <Cat> (2,055)
S8789

>  <Name> (2,055)
SSE15206

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
Microtubule Associat

>  <Form> (2,055)
Free Base

>  <CAS> (2,055)
1370046-40-4

>  <URL> (2,055)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/10282011172D

 37 42  0  0  0  0  0  0  0  0999 V2000
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846557-71-9

>  <URL> (2,056)
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1621999-82-3

>  <URL> (2,057)
http://www.selleckchem.com/products/cc-90003.html

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1219737-12-8

>  <URL> (2,058)
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>  <URL> (2,059)
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    6.2619    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6696    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6599    6.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186    7.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.9913    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3648    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659    2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    6.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9809    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9451    3.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    5.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    2.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,060)
4873

>  <Formula> (2,060)
C17H11NO7

>  <MolWeight> (2,060)
341.27174

>  <Cat> (2,060)
S9193

>  <Name> (2,060)
Aristolochic acid A

>  <Synonyms> (2,060)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (2,060)
Others

>  <Form> (2,060)
Free Base

>  <CAS> (2,060)
313-67-7

>  <URL> (2,060)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4399    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    6.2785    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 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,061)
4876

>  <Formula> (2,061)
C8H8O4

>  <MolWeight> (2,061)
168.14672

>  <Cat> (2,061)
S9352

>  <Name> (2,061)
Homogentisic Acid

>  <Synonyms> (2,061)
Melanic acid; 2,5-dihydroxyphenylacetic acid

>  <Target> (2,061)
Others

>  <Form> (2,061)
Free Base

>  <CAS> (2,061)
451-13-8

>  <URL> (2,061)
http://www.selleckchem.com/products/homogentisic-acid.html

$$$$

csChFnd80/10282011172D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1071    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8947    4.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    4.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526    2.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    0.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.1257    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  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
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
4877

>  <Formula> (2,062)
C13H10O3

>  <MolWeight> (2,062)
214.2167

>  <Cat> (2,062)
S9355

>  <Name> (2,062)
2,4'-Dihydroxybenzophenone

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
Others

>  <Form> (2,062)
Free Base

>  <CAS> (2,062)
606-12-2

>  <URL> (2,062)
http://www.selleckchem.com/products/2-4-dihydroxybenzophenone.html

$$$$

csChFnd80/10282011172D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    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
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   10.5000    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
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 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
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  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
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
 27 44  1  1  0  0  0
 23 25  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,063)
4885

>  <Formula> (2,063)
C28H32O16

>  <MolWeight> (2,063)
624.54408

>  <Cat> (2,063)
S9455

>  <Name> (2,063)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Others

>  <Form> (2,063)
Free Base

>  <CAS> (2,063)
55033-90-4

>  <URL> (2,063)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/10282011172D

 48 51  0  0  0  0  0  0  0  0999 V2000
    9.5306    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183    4.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3183    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5306    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1059    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6810    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    4.2001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1059    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   12.3779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9781   11.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4992    9.9898    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1206    9.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208   10.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   12.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    8.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6810    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2236    7.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5569   13.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   14.7658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2785   14.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7996   13.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   15.5952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   15.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   16.9108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9576   17.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362   17.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1359   16.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   18.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150   19.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   11.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567   10.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7430    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9555    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  3  4  1  6  0  0  0
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 27 35  1  0  0  0  0
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 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
4899

>  <Formula> (2,064)
C31H42O17

>  <MolWeight> (2,064)
686.65498

>  <Cat> (2,064)
S9473

>  <Name> (2,064)
Nuzhenide

>  <Synonyms> (2,064)
Specnuezhenide

>  <Target> (2,064)
Others

>  <Form> (2,064)
Free Base

>  <CAS> (2,064)
39011-92-2

>  <URL> (2,064)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  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
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,065)
4904

>  <Formula> (2,065)
C10H12O2

>  <MolWeight> (2,065)
164.20108

>  <Cat> (2,065)
S9480

>  <Name> (2,065)
Raspberry Ketone

>  <Synonyms> (2,065)
p-Hydroxybenzyl acetone, Frambinone, Oxyphenylon, Rheosmin, Rasketone

>  <Target> (2,065)
Others

>  <Form> (2,065)
Free Base

>  <CAS> (2,065)
5471-51-2

>  <URL> (2,065)
http://www.selleckchem.com/products/raspberry-ketone.html

$$$$

csChFnd80/10282011172D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.8549    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    4.9030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0678    7.0030    0.0000 C   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
    3.6216    7.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    6.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4922    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  1  0  0  0  0
  2 12  1  1  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  8  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 18  5  1  0  0  0  0
  6  7  1  0  0  0  0
 25  6  1  0  0  0  0
 26  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 10  2  0  0  0  0
 21 11  2  0  0  0  0
 17 11  1  0  0  0  0
 13 12  1  0  0  0  0
 20 13  2  0  0  0  0
 24 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 15  2  0  0  0  0
 23 16  2  0  0  0  0
 27 16  1  0  0  0  0
 22 18  2  0  0  0  0
 29 23  1  0  0  0  0
 28 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,066)
4909

>  <Formula> (2,066)
C24H28O7

>  <MolWeight> (2,066)
428.47492

>  <Cat> (2,066)
S9487

>  <Name> (2,066)
Praeruptorin C

>  <Synonyms> (2,066)
N/A

>  <Target> (2,066)
Others

>  <Form> (2,066)
Free Base

>  <CAS> (2,066)
72463-77-5

>  <URL> (2,066)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/10282011172D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.3036    6.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    4.1095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6420    4.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4316    2.0008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5086    6.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7159    6.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6466    2.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0669    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8500    1.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  4  1  0  0  0  0
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 16  6  1  0  0  0  0
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 25  5  1  0  0  0  0
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 14 30  1  1  0  0  0
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 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
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 20 18  1  0  0  0  0
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 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
  2  3  1  0  0  0  0
  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,067)
4913

>  <Formula> (2,067)
C30H48O6

>  <MolWeight> (2,067)
504.69852

>  <Cat> (2,067)
S9502

>  <Name> (2,067)
Madecassic acid

>  <Synonyms> (2,067)
Brahmic acid

>  <Target> (2,067)
Immunology & Inflamm

>  <Form> (2,067)
Free Base

>  <CAS> (2,067)
2438-80-4

>  <URL> (2,067)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
4916

>  <Formula> (2,068)
C8H11NO3

>  <MolWeight> (2,068)
169.17784

>  <Cat> (2,068)
S9507

>  <Name> (2,068)
(?)-Norepinephrine

>  <Synonyms> (2,068)
Arterenol, Levarterenol

>  <Target> (2,068)
Adrenergic Receptor

>  <Form> (2,068)
Free Base

>  <CAS> (2,068)
51-41-2

>  <URL> (2,068)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/10282011172D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3470    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,069)
4921

>  <Formula> (2,069)
C30H48O5

>  <MolWeight> (2,069)
488.69912

>  <Cat> (2,069)
S9514

>  <Name> (2,069)
Rotundic acid

>  <Synonyms> (2,069)
Rutundic acid

>  <Target> (2,069)
Others

>  <Form> (2,069)
Free Base

>  <CAS> (2,069)
20137-37-5

>  <URL> (2,069)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 12  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,070)
4923

>  <Formula> (2,070)
C17H16O5

>  <MolWeight> (2,070)
300.30594

>  <Cat> (2,070)
S9552

>  <Name> (2,070)
Farrerol

>  <Synonyms> (2,070)
N/A

>  <Target> (2,070)
Others

>  <Form> (2,070)
Free Base

>  <CAS> (2,070)
24211-30-1

>  <URL> (2,070)
http://www.selleckchem.com/products/farrerol.html

$$$$

csChFnd80/10282011172D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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> (2,071)
4931

>  <Formula> (2,071)
C36H49N5O8S

>  <MolWeight> (2,071)
711.86796

>  <Cat> (2,071)
S9567

>  <Name> (2,071)
Indinavir Sulfate

>  <Synonyms> (2,071)
Crixivan, L-735524, MK-639

>  <Target> (2,071)
HIV Protease

>  <Form> (2,071)
Sulfate

>  <CAS> (2,071)
157810-81-6

>  <URL> (2,071)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/10282011172D

  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> (2,072)
4934

>  <Formula> (2,072)
C7H6O2

>  <MolWeight> (2,072)
122.12134

>  <Cat> (2,072)
S5688

>  <Name> (2,072)
Tropolone

>  <Synonyms> (2,072)
2,4,6-Cycloheptatrien-1-one, 2-hydroxy

>  <Target> (2,072)
Others

>  <Form> (2,072)
free base

>  <CAS> (2,072)
533-75-5

>  <URL> (2,072)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10282011172D

 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> (2,073)
4935

>  <Formula> (2,073)
C10H8O5

>  <MolWeight> (2,073)
208.16752

>  <Cat> (2,073)
S9503

>  <Name> (2,073)
Fraxetin

>  <Synonyms> (2,073)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (2,073)
Others

>  <Form> (2,073)
free base

>  <CAS> (2,073)
574-84-5

>  <URL> (2,073)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10282011172D

 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> (2,074)
4955

>  <Formula> (2,074)
C6H10O6

>  <MolWeight> (2,074)
178.14

>  <Cat> (2,074)
S6182

>  <Name> (2,074)
L-Gulono-1,4-lactone

>  <Synonyms> (2,074)
L-Gulonolactone, L-Gulono-gamma-lactone, reduced ascorbic acid

>  <Target> (2,074)
Others

>  <Form> (2,074)
free base

>  <CAS> (2,074)
1128-23-0

>  <URL> (2,074)
http://www.selleck.cn/products/l-gulono-1-4-lactone.html

$$$$

csChFnd80/10282011172D

 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> (2,075)
4969

>  <Formula> (2,075)
C15H24O

>  <MolWeight> (2,075)
220.35046

>  <Cat> (2,075)
S6202

>  <Name> (2,075)
Butylated hydroxytoluene

>  <Synonyms> (2,075)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (2,075)
Others

>  <Form> (2,075)
free base

>  <CAS> (2,075)
128-37-0

>  <URL> (2,075)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/10282011172D

  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> (2,076)
4972

>  <Formula> (2,076)
C4H10O

>  <MolWeight> (2,076)
74.1216

>  <Cat> (2,076)
S6206

>  <Name> (2,076)
1-Butanol

>  <Synonyms> (2,076)
n-Butanol, Butyl alcohol, Butylic alcohol, n-Propylcarbinol

>  <Target> (2,076)
Others

>  <Form> (2,076)
free base

>  <CAS> (2,076)
71-36-3

>  <URL> (2,076)
http://www.selleck.cn/products/1-butanol.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
4985

>  <Formula> (2,077)
C10H10O2

>  <MolWeight> (2,077)
162.1852

>  <Cat> (2,077)
S6221

>  <Name> (2,077)
Methyl cinnamate

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
Others

>  <Form> (2,077)
free base

>  <CAS> (2,077)
103-26-4

>  <URL> (2,077)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10282011172D

 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> (2,078)
4991

>  <Formula> (2,078)
C19H30O5

>  <MolWeight> (2,078)
338.4385

>  <Cat> (2,078)
S6229

>  <Name> (2,078)
Lauryl gallate

>  <Synonyms> (2,078)
Dodecyl gallate

>  <Target> (2,078)
Others

>  <Form> (2,078)
free base

>  <CAS> (2,078)
1166-52-5

>  <URL> (2,078)
http://www.selleck.cn/products/lauryl-gallate.html

$$$$

csChFnd80/10282011172D

 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> (2,079)
5003

>  <Formula> (2,079)
C7H6O5

>  <MolWeight> (2,079)
170.11954

>  <Cat> (2,079)
S6018

>  <Name> (2,079)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
Others

>  <Form> (2,079)
free base

>  <CAS> (2,079)
610-02-6

>  <URL> (2,079)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,080)
5044

>  <Formula> (2,080)
C14H11Cl2NO2

>  <MolWeight> (2,080)
296.14864

>  <Cat> (2,080)
S6073

>  <Name> (2,080)
Diclofenac acid

>  <Synonyms> (2,080)
N/A

>  <Target> (2,080)
COX

>  <Form> (2,080)
free base

>  <CAS> (2,080)
15307-86-5

>  <URL> (2,080)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/10282011172D

 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> (2,081)
5047

>  <Formula> (2,081)
C9H14N3Na2O14P3

>  <MolWeight> (2,081)
527.119983

>  <Cat> (2,081)
S6077

>  <Name> (2,081)
Cytidine 5¡ä-triphosphate (disodium salt)

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
DNA/RNA Synthesis

>  <Form> (2,081)
disodium salt

>  <CAS> (2,081)
36051-68-0

>  <URL> (2,081)
http://www.selleck.cn/products/cytidine-5-triphosphate-disodium-salt.html

$$$$

csChFnd80/10282011172D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,082)
5052

>  <Formula> (2,082)
C7H9N5

>  <MolWeight> (2,082)
163.17986

>  <Cat> (2,082)
S6088

>  <Name> (2,082)
6-(Dimethylamino)purine

>  <Synonyms> (2,082)
N,N-Dimethyladenine

>  <Target> (2,082)
Serine/threonin kina

>  <Form> (2,082)
free base

>  <CAS> (2,082)
938-55-6

>  <URL> (2,082)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/10282011172D

 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> (2,083)
5063

>  <Formula> (2,083)
C29H50O2

>  <MolWeight> (2,083)
430.7061

>  <Cat> (2,083)
S6104

>  <Name> (2,083)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Vitamin

>  <Form> (2,083)
free base

>  <CAS> (2,083)
10191-41-0

>  <URL> (2,083)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/10282011172D

 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> (2,084)
5068

>  <Formula> (2,084)
C5H6N2O4

>  <MolWeight> (2,084)
158.11214

>  <Cat> (2,084)
S6111

>  <Name> (2,084)
L-Hydroorotic acid

>  <Synonyms> (2,084)
L-dihydroorotate

>  <Target> (2,084)
Others

>  <Form> (2,084)
free base

>  <CAS> (2,084)
5988-19-2

>  <URL> (2,084)
http://www.selleck.cn/products/l-hydroorotic-acid.html

$$$$

csChFnd80/10282011172D

 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> (2,085)
5078

>  <Formula> (2,085)
C57H98O6

>  <MolWeight> (2,085)
879.38442

>  <Cat> (2,085)
S6125

>  <Name> (2,085)
Glycerol trilinoleate

>  <Synonyms> (2,085)
Trilinolein

>  <Target> (2,085)
Others

>  <Form> (2,085)
free base

>  <CAS> (2,085)
537-40-6

>  <URL> (2,085)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/10282011172D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.4509   11.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175   10.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5148   12.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   11.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6480    9.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2146    8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8450    8.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4116    6.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    6.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1058    7.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1507    7.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0633    2.7985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2761    3.4977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6073    3.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6086    5.3295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    4.8977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0650    5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6388    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.6982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    2.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3836    2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9206    6.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    4.1936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 18 30  1  1  0  0  0
 14 31  1  6  0  0  0
  9 23  1  0  0  0  0
  5  6  1  0  0  0  0
  2  5  1  0  0  0  0
 16 32  1  1  0  0  0
 27 33  1  6  0  0  0
 20 34  1  6  0  0  0
 23 35  1  6  0  0  0
 24 36  1  1  0  0  0
 19 37  1  1  0  0  0
M  END
>  <Mol_ID> (2,086)
5088

>  <Formula> (2,086)
C26H43NO5

>  <MolWeight> (2,086)
449.62332

>  <Cat> (2,086)
S6146

>  <Name> (2,086)
Glycoursodeoxycholic acid

>  <Synonyms> (2,086)
Ursodeoxycholyl Glycine, Glycine ursodeoxycholic acid

>  <Target> (2,086)
Others

>  <Form> (2,086)
free base

>  <CAS> (2,086)
64480-66-6

>  <URL> (2,086)
http://www.selleck.cn/products/glycoursodeoxycholic-acid.html

$$$$

csChFnd80/10282011172D

 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> (2,087)
5094

>  <Formula> (2,087)
C8H8O3

>  <MolWeight> (2,087)
152.14732

>  <Cat> (2,087)
S6154

>  <Name> (2,087)
2-Hydroxyphenylacetic acid

>  <Synonyms> (2,087)
2-Hydroxybenzeneacetate, ortho-Hydroxyphenylacetic acid

>  <Target> (2,087)
Others

>  <Form> (2,087)
free base

>  <CAS> (2,087)
614-75-5

>  <URL> (2,087)
http://www.selleck.cn/products/2-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/10282011172D

 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> (2,088)
5118

>  <Formula> (2,088)
C9H10O2

>  <MolWeight> (2,088)
150.1745

>  <Cat> (2,088)
S6254

>  <Name> (2,088)
Hydrocinnamic acid

>  <Synonyms> (2,088)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (2,088)
Others

>  <Form> (2,088)
free base

>  <CAS> (2,088)
501-52-0

>  <URL> (2,088)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/10282011172D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4148    2.0918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,089)
5120

>  <Formula> (2,089)
C4H5N3O

>  <MolWeight> (2,089)
111.102

>  <Cat> (2,089)
S6256

>  <Name> (2,089)
Isocytosine

>  <Synonyms> (2,089)
2-aminouracil

>  <Target> (2,089)
Others

>  <Form> (2,089)
free base

>  <CAS> (2,089)
108-53-2

>  <URL> (2,089)
http://www.selleck.cn/products/isocytosine.html

$$$$

csChFnd80/10282011172D

 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> (2,090)
5182

>  <Formula> (2,090)
C9H10O4

>  <MolWeight> (2,090)
182.1733

>  <Cat> (2,090)
S6338

>  <Name> (2,090)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (2,090)
Dihydrocaffeic acid

>  <Target> (2,090)
Others

>  <Form> (2,090)
free base

>  <CAS> (2,090)
1078-61-1

>  <URL> (2,090)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/10282011172D

 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
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119-13-1

>  <URL> (2,091)
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>  <CAS> (2,092)
1799711-21-9

>  <URL> (2,092)
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>  <URL> (2,093)
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1622902-68-4

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>  <URL> (2,097)
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1872387-43-3

>  <URL> (2,098)
http://www.selleck.cn/products/dc661.html

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1818389-84-2

>  <URL> (2,099)
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554-01-8

>  <URL> (2,100)
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7423-93-0

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http://www.selleck.cn/products/3-chloro-l-tyrosine.html

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M  END
>  <Mol_ID> (2,102)
5233

>  <Formula> (2,102)
C52H54N4O12

>  <MolWeight> (2,102)
927.00476

>  <Cat> (2,102)
S6201

>  <Name> (2,102)
Malachite green

>  <Synonyms> (2,102)
Aniline green, Basic green 4, Diamond green B, Victoria green B

>  <Target> (2,102)
Others

>  <Form> (2,102)
free base

>  <CAS> (2,102)
2437-29-8

>  <URL> (2,102)
http://www.selleck.cn/products/malachite-green.html

$$$$

csChFnd80/10282011172D

 27 30  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> (2,103)
5250

>  <Formula> (2,103)
C21H19ClNO4+

>  <MolWeight> (2,103)
384.83286

>  <Cat> (2,103)
S1292

>  <Name> (2,103)
Chelerythrine Chloride

>  <Synonyms> (2,103)
N/A

>  <Target> (2,103)
PKC

>  <Form> (2,103)
Chloride

>  <CAS> (2,103)
3895-92-9

>  <URL> (2,103)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/10282011172D

 11  9  0  0  0  0  0  0  0  0999 V2000
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  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,104)
5254

>  <Formula> (2,104)
C7H16ClNO2

>  <MolWeight> (2,104)
181.66044

>  <Cat> (2,104)
S1805

>  <Name> (2,104)
Acetylcholine Chloride

>  <Synonyms> (2,104)
N/A

>  <Target> (2,104)
AChR

>  <Form> (2,104)
Chloride

>  <CAS> (2,104)
60-31-1

>  <URL> (2,104)
http://www.selleck.cn/products/Acetylcholine-chloride.html

$$$$

csChFnd80/10282011172D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,105)
5255

>  <Formula> (2,105)
C12H15ClO3

>  <MolWeight> (2,105)
242.6987

>  <Cat> (2,105)
S1820

>  <Name> (2,105)
Clofibrate

>  <Synonyms> (2,105)
N/A

>  <Target> (2,105)
Others

>  <Form> (2,105)
Free Base

>  <CAS> (2,105)
637-07-0

>  <URL> (2,105)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/10282011172D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
5258

>  <Formula> (2,106)
C18H21F2N7O

>  <MolWeight> (2,106)
389.4024464

>  <Cat> (2,106)
S8804

>  <Name> (2,106)
PF-06700841

>  <Synonyms> (2,106)
PF-841

>  <Target> (2,106)
JAK

>  <Form> (2,106)
Free Base

>  <CAS> (2,106)
1883299-62-4

>  <URL> (2,106)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/10282011172D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,107)
5264

>  <Formula> (2,107)
C33H31Cl2N3O5

>  <MolWeight> (2,107)
620.52234

>  <Cat> (2,107)
S8846

>  <Name> (2,107)
compound 3i (666-15)

>  <Synonyms> (2,107)
N/A

>  <Target> (2,107)
Epigenetic Reader Do

>  <Form> (2,107)
Free Base

>  <CAS> (2,107)
1433286-70-4

>  <URL> (2,107)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/10282011172D

 32 36  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
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 11 18  1  0  0  0  0
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M  END
>  <Mol_ID> (2,108)
5269

>  <Formula> (2,108)
C26H33NO2

>  <MolWeight> (2,108)
391.54572

>  <Cat> (2,108)
S2246

>  <Name> (2,108)
Abiraterone Acetate

>  <Synonyms> (2,108)
CB7630

>  <Target> (2,108)
P450 (e.g. CYP17)

>  <Form> (2,108)
Acetate

>  <CAS> (2,108)
154229-18-2

>  <URL> (2,108)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/10282011172D

 23 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
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 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
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 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,109)
5270

>  <Formula> (2,109)
C19H17N3O

>  <MolWeight> (2,109)
303.35778

>  <Cat> (2,109)
S2382

>  <Name> (2,109)
Evodiamine

>  <Synonyms> (2,109)
Isoevodiamine

>  <Target> (2,109)
NF-¦ÊB

>  <Form> (2,109)
Free Base

>  <CAS> (2,109)
518-17-2

>  <URL> (2,109)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
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 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
5271

>  <Formula> (2,110)
C15H8O6

>  <MolWeight> (2,110)
284.22042

>  <Cat> (2,110)
S2400

>  <Name> (2,110)
Rheic Acid

>  <Synonyms> (2,110)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (2,110)
Immunology & Inflamm

>  <Form> (2,110)
Free Base

>  <CAS> (2,110)
478-43-3

>  <URL> (2,110)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/10282011172D

 37 42  0  0  0  0  0  0  0  0999 V2000
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   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 13  8  1  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
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  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
5274

>  <Formula> (2,111)
C27H27N7O2S

>  <MolWeight> (2,111)
513.61398

>  <Cat> (2,111)
S2684

>  <Name> (2,111)
CX-5461

>  <Synonyms> (2,111)
N/A

>  <Target> (2,111)
DNA/RNA Synthesis

>  <Form> (2,111)
Free Base

>  <CAS> (2,111)
1138549-36-6

>  <URL> (2,111)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8549    0.0000 O   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> (2,112)
5275

>  <Formula> (2,112)
C23H21N5O3

>  <MolWeight> (2,112)
415.44454

>  <Cat> (2,112)
S2780

>  <Name> (2,112)
I-BET151 (GSK1210151A)

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
Epigenetic Reader Do

>  <Form> (2,112)
Free Base

>  <CAS> (2,112)
1300031-49-5

>  <URL> (2,112)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/10282011172D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    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
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,113)
5276

>  <Formula> (2,113)
C24H29N3O2

>  <MolWeight> (2,113)
391.50596

>  <Cat> (2,113)
S2799

>  <Name> (2,113)
Daporinad (FK866, APO866)

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
Transferase

>  <Form> (2,113)
Free Base

>  <CAS> (2,113)
658084-64-1

>  <URL> (2,113)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/10282011172D

 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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    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
5277

>  <Formula> (2,114)
C13H8Cl2N2O4

>  <MolWeight> (2,114)
327.11962

>  <Cat> (2,114)
S3030

>  <Name> (2,114)
Niclosamide

>  <Synonyms> (2,114)
Niclocide

>  <Target> (2,114)
STAT

>  <Form> (2,114)
Free Base

>  <CAS> (2,114)
50-65-7

>  <URL> (2,114)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/10282011172D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,115)
5308

>  <Formula> (2,115)
C6H13NO5

>  <MolWeight> (2,115)
179.17112

>  <Cat> (2,115)
S6400

>  <Name> (2,115)
Glucosamine

>  <Synonyms> (2,115)
2-amino-2-deoxy-D-glucose

>  <Target> (2,115)
Others

>  <Form> (2,115)
Free Base

>  <CAS> (2,115)
3416-24-8

>  <URL> (2,115)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/10282011172D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
5310

>  <Formula> (2,116)
C2H7NS

>  <MolWeight> (2,116)
77.14868

>  <Cat> (2,116)
S6402

>  <Name> (2,116)
2-Aminoethanethiol

>  <Synonyms> (2,116)
cysteamine, ¦Â-Mercaptoethylamine, 2-Mercaptoethylamine, Decarboxycysteine, Thioethanolamine, Mercapt

>  <Target> (2,116)
Others

>  <Form> (2,116)
Free Base

>  <CAS> (2,116)
60-23-1

>  <URL> (2,116)
http://www.selleck.cn/products/2-aminoethanethiol.html

$$$$

csChFnd80/10282011172D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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216167-82-7

>  <URL> (2,118)
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Mg  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
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
5340

>  <Formula> (2,121)
C4H8MgN2O4

>  <MolWeight> (2,121)
172.42232

>  <Cat> (2,121)
S6436

>  <Name> (2,121)
magnesium 2-aminoacetate

>  <Synonyms> (2,121)
Magnesium glycinate

>  <Target> (2,121)
Others

>  <Form> (2,121)
Free Base

>  <CAS> (2,121)
14783-68-7

>  <URL> (2,121)
http://www.selleck.cn/products/magnesium-2-aminoacetate.html

$$$$

csChFnd80/10282011172D

 47 49  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    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
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   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,122)
5344

>  <Formula> (2,122)
C33H44N4O10

>  <MolWeight> (2,122)
656.72326

>  <Cat> (2,122)
S6441

>  <Name> (2,122)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
Others

>  <Form> (2,122)
Tetrabutyrate

>  <CAS> (2,122)
752-56-7 

>  <URL> (2,122)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/10282011172D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    7.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    8.7779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5603    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1257    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0288    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
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 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
5348

>  <Formula> (2,123)
C34H31CuN4Na3O6

>  <MolWeight> (2,123)
724.14845

>  <Cat> (2,123)
S6445

>  <Name> (2,123)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
Others

>  <Form> (2,123)
sodium copper salt

>  <CAS> (2,123)
11006-34-1

>  <URL> (2,123)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/10282011172D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6430    6.3103    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    7.7175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
5352

>  <Formula> (2,124)
C17H18F2N2O

>  <MolWeight> (2,124)
304.3344264

>  <Cat> (2,124)
S2132

>  <Name> (2,124)
SR4370

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
HDAC

>  <Form> (2,124)
Free Base

>  <CAS> (2,124)
1816294-67-3

>  <URL> (2,124)
http://www.selleck.cn/products/sr4370.html

$$$$

csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    7.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
5355

>  <Formula> (2,125)
C19H18O9

>  <MolWeight> (2,125)
390.34082

>  <Cat> (2,125)
S6453

>  <Name> (2,125)
Bicyclol 

>  <Synonyms> (2,125)
SY-801

>  <Target> (2,125)
Others

>  <Form> (2,125)
Free Base

>  <CAS> (2,125)
118159-48-1

>  <URL> (2,125)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/10282011172D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2186    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3556    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5680    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3556    2.8088    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  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,126)
5359

>  <Formula> (2,126)
C19H19FO4

>  <MolWeight> (2,126)
330.3501632

>  <Cat> (2,126)
S6457

>  <Name> (2,126)
Flurbiprofen Axetil

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
COX

>  <Form> (2,126)
Free Base

>  <CAS> (2,126)
91503-79-6

>  <URL> (2,126)
http://www.selleck.cn/products/flurbiprofen-axetil.html

$$$$

csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    5.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,127)
5371

>  <Formula> (2,127)
C17H21ClN2O2S

>  <MolWeight> (2,127)
352.87884

>  <Cat> (2,127)
S6472

>  <Name> (2,127)
Tinoridine hydrochloride

>  <Synonyms> (2,127)
Y-3642 HCl

>  <Target> (2,127)
Immunology & Inflamm

>  <Form> (2,127)
hydrochloride

>  <CAS> (2,127)
25913-34-2

>  <URL> (2,127)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/10282011172D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 19  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (2,128)
5381

>  <Formula> (2,128)
C23H18N6O2

>  <MolWeight> (2,128)
410.42802

>  <Cat> (2,128)
S7137

>  <Name> (2,128)
GLPG0634 analogue

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
JAK

>  <Form> (2,128)
Free Base

>  <CAS> (2,128)
1206101-20-3

>  <URL> (2,128)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/10282011172D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,129)
5382

>  <Formula> (2,129)
C31H39N7O2

>  <MolWeight> (2,129)
541.68706

>  <Cat> (2,129)
S7164

>  <Name> (2,129)
GSK343

>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
Histone Methyltransf

>  <Form> (2,129)
Free Base

>  <CAS> (2,129)
1346704-33-3

>  <URL> (2,129)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/10282011172D

 40 44  0  0  0  0  0  0  0  0999 V2000
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 29  7  1  0  0  0  0
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 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,130)
5384

>  <Formula> (2,130)
C29H39ClN7O2P

>  <MolWeight> (2,130)
584.092421

>  <Cat> (2,130)
S8229

>  <Name> (2,130)
Brigatinib (AP26113)

>  <Synonyms> (2,130)
N/A

>  <Target> (2,130)
ALK

>  <Form> (2,130)
Free Base

>  <CAS> (2,130)
1197953-54-0

>  <URL> (2,130)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,131)
5385

>  <Formula> (2,131)
C19H18N4O3

>  <MolWeight> (2,131)
350.37122

>  <Cat> (2,131)
S8684

>  <Name> (2,131)
Selective JAK3 inhibitor 1

>  <Synonyms> (2,131)
N/A

>  <Target> (2,131)
JAK

>  <Form> (2,131)
Free Base

>  <CAS> (2,131)
1443235-95-7

>  <URL> (2,131)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/10282011172D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 22  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,132)
5386

>  <Formula> (2,132)
C23H20FN7O

>  <MolWeight> (2,132)
429.4496032

>  <Cat> (2,132)
S8693

>  <Name> (2,132)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (2,132)
N/A

>  <Target> (2,132)
PI3K

>  <Form> (2,132)
Free Base

>  <CAS> (2,132)
2088525-31-7

>  <URL> (2,132)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/10282011172D

 50 56  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,136)
5391

>  <Formula> (2,136)
C19H28Cl2N4O2

>  <MolWeight> (2,136)
415.35722

>  <Cat> (2,136)
S8769

>  <Name> (2,136)
Tinostamustine(EDO-S101)

>  <Synonyms> (2,136)
N/A

>  <Target> (2,136)
HDAC

>  <Form> (2,136)
Free Base

>  <CAS> (2,136)
1236199-60-2

>  <URL> (2,136)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,137)
6649

>  <Formula> (2,137)
C14H14ClFN8

>  <MolWeight> (2,137)
348.7659632

>  <Cat> (2,137)
S2162

>  <Name> (2,137)
AZD1480

>  <Synonyms> (2,137)
N/A

>  <Target> (2,137)
JAK

>  <Form> (2,137)
free base

>  <CAS> (2,137)
935666-88-9

>  <URL> (2,137)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/10282011172D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  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  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (2,138)
6661

>  <Formula> (2,138)
C9H5ClN4

>  <MolWeight> (2,138)
204.6158

>  <Cat> (2,138)
S6494

>  <Name> (2,138)
CCCP

>  <Synonyms> (2,138)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (2,138)
Others

>  <Form> (2,138)
free base

>  <CAS> (2,138)
555-60-2

>  <URL> (2,138)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,139)
6662

>  <Formula> (2,139)
C8H7BrO3

>  <MolWeight> (2,139)
231.04338

>  <Cat> (2,139)
S6495

>  <Name> (2,139)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
Others

>  <Form> (2,139)
free base

>  <CAS> (2,139)
20035-41-0

>  <URL> (2,139)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9031    2.9884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    0.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    2.1930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2377    0.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    2.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0587    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8400    0.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8863    1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,140)
6664

>  <Formula> (2,140)
C13H13NO3S

>  <MolWeight> (2,140)
263.31222

>  <Cat> (2,140)
S6497

>  <Name> (2,140)
SMI-16a

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
Pim

>  <Form> (2,140)
free base

>  <CAS> (2,140)
587852-28-6

>  <URL> (2,140)
http://www.selleck.cn/products/smi-16a.html

$$$$

csChFnd80/10282011172D

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.8525    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2525    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6 24  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
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 17 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
6665

>  <Formula> (2,141)
C19H14F3N3O3

>  <MolWeight> (2,141)
389.3279696

>  <Cat> (2,141)
S6498

>  <Name> (2,141)
T56-LIMKi

>  <Synonyms> (2,141)
N/A

>  <Target> (2,141)
Others

>  <Form> (2,141)
free base

>  <CAS> (2,141)
924473-59-6

>  <URL> (2,141)
http://www.selleck.cn/products/t56-limki.html

$$$$

csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,142)
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>  <Formula> (2,142)
C20H20ClN5O2

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S6502

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SD 0006

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N/A

>  <Target> (2,142)
p38 MAPK

>  <Form> (2,142)
free base

>  <CAS> (2,142)
271576-80-8

>  <URL> (2,142)
http://www.selleck.cn/products/sd-0006.html

$$$$

csChFnd80/10282011172D

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6670

>  <Formula> (2,143)
C22H19ClN2O6S

>  <MolWeight> (2,143)
474.91406

>  <Cat> (2,143)
S6503

>  <Name> (2,143)
LX2343

>  <Synonyms> (2,143)
N/A

>  <Target> (2,143)
BACE

>  <Form> (2,143)
free base

>  <CAS> (2,143)
333745-53-2

>  <URL> (2,143)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (2,144)
6672

>  <Formula> (2,144)
C16H15N3O2

>  <MolWeight> (2,144)
281.3092

>  <Cat> (2,144)
S6506

>  <Name> (2,144)
Compound 401

>  <Synonyms> (2,144)
N/A

>  <Target> (2,144)
DNA-PK

>  <Form> (2,144)
free base

>  <CAS> (2,144)
168425-64-7

>  <URL> (2,144)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,145)
6675

>  <Formula> (2,145)
C16H12N2O3

>  <MolWeight> (2,145)
280.27808

>  <Cat> (2,145)
S6509

>  <Name> (2,145)
AG 494

>  <Synonyms> (2,145)
N/A

>  <Target> (2,145)
EGFR

>  <Form> (2,145)
free base

>  <CAS> (2,145)
133550-35-3

>  <URL> (2,145)
http://www.selleck.cn/products/ag-494.html

$$$$

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>  <Formula> (2,146)
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>  <Name> (2,146)
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>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
PI3K

>  <Form> (2,146)
free base

>  <CAS> (2,146)
1032754-81-6

>  <URL> (2,146)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/10282011172D

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free base

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21561-09-1

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S6524

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JAK

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195371-52-9

>  <URL> (2,148)
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>  <CAS> (2,149)
865783-99-9

>  <URL> (2,149)
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>  <Formula> (2,150)
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Casein Kinase

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329907-28-0

>  <URL> (2,150)
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   11.0308    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.8462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    5.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267    4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9593    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2654    3.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8327    4.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614    1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1442    0.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0251    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    8.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  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
  1  7  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 16 19  1  0  0  0  0
  9 13  1  0  0  0  0
 12 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
6713

>  <Formula> (2,156)
C22H18ClN5O2

>  <MolWeight> (2,156)
419.86362

>  <Cat> (2,156)
S6574

>  <Name> (2,156)
KDU691

>  <Synonyms> (2,156)
N/A

>  <Target> (2,156)
PI4K

>  <Form> (2,156)
free base

>  <CAS> (2,156)
1513879-19-0

>  <URL> (2,156)
http://www.selleck.cn/products/kdu691.html

$$$$

csChFnd80/10282011172D

 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
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.6995    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 27  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,157)
6716

>  <Formula> (2,157)
C20H25F3N6O3

>  <MolWeight> (2,157)
454.4461096

>  <Cat> (2,157)
S6577

>  <Name> (2,157)
PKC-theta inhibitor

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
PKC

>  <Form> (2,157)
free base

>  <CAS> (2,157)
736048-65-0

>  <URL> (2,157)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.3132    0.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    4.1979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0251    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4418    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6542    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4416    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7726    1.5897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3774    4.0063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833    3.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    3.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,158)
6717

>  <Formula> (2,158)
C16H16F3N5

>  <MolWeight> (2,158)
335.3269496

>  <Cat> (2,158)
S6578

>  <Name> (2,158)
Longdaysin

>  <Synonyms> (2,158)
N/A

>  <Target> (2,158)
Casein Kinase

>  <Form> (2,158)
free base

>  <CAS> (2,158)
1353867-91-0

>  <URL> (2,158)
http://www.selleck.cn/products/longdaysin.html

$$$$

csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1028    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735    5.6538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
6732

>  <Formula> (2,159)
C18H23ClN4O

>  <MolWeight> (2,159)
346.85442

>  <Cat> (2,159)
S8438

>  <Name> (2,159)
T-3775440 HCl

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Histone Demethylase

>  <Form> (2,159)
HCl

>  <CAS> (2,159)
1422535-52-1

>  <URL> (2,159)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7225    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    4.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    5.4377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1842    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    7.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7605    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    7.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    3.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9679    4.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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N/A

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Retinoid Receptor

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102121-60-8

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http://www.selleck.cn/products/am580.html

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S6540

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N/A

>  <Target> (2,165)
Others

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Free Base

>  <CAS> (2,165)
212779-48-1

>  <URL> (2,165)
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csChFnd80/10282011172D

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>  <MolWeight> (2,166)
274.35654

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S6551

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Adelmidrol

>  <Synonyms> (2,166)
N/A

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Immunology & Inflamm

>  <Form> (2,166)
Free Base

>  <CAS> (2,166)
1675-66-7

>  <URL> (2,166)
http://www.selleck.cn/products/adelmidrol.html

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csChFnd80/10282011172D

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218.2054

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S6563

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N/A

>  <Target> (2,167)
Others

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Free Base

>  <CAS> (2,167)
6956-96-3

>  <URL> (2,167)
http://www.selleck.cn/products/dmnq.html

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6770

>  <Formula> (2,168)
C14H12N2O4

>  <MolWeight> (2,168)
272.25608

>  <Cat> (2,168)
S6568

>  <Name> (2,168)
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>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
HSP (e.g. HSP90)

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Free Base

>  <CAS> (2,168)
100872-83-1

>  <URL> (2,168)
http://www.selleck.cn/products/ml346.html

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6779

>  <Formula> (2,169)
C10H5N3O3

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215.165

>  <Cat> (2,169)
S6596

>  <Name> (2,169)
AG-126

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
ERK

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Free Base

>  <CAS> (2,169)
118409-62-4

>  <URL> (2,169)
http://www.selleck.cn/products/ag-126.html

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M  END
>  <Mol_ID> (2,170)
6784

>  <Formula> (2,170)
C19H17N7O3

>  <MolWeight> (2,170)
391.38338

>  <Cat> (2,170)
S6616

>  <Name> (2,170)
ETC-159

>  <Synonyms> (2,170)
ETC-1922159

>  <Target> (2,170)
Wnt/beta-catenin

>  <Form> (2,170)
Free Base

>  <CAS> (2,170)
1638250-96-0

>  <URL> (2,170)
http://www.selleck.cn/products/etc-159.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,171)
6789

>  <Formula> (2,171)
C17H16N8

>  <MolWeight> (2,171)
332.36254

>  <Cat> (2,171)
S6623

>  <Name> (2,171)
APY29

>  <Synonyms> (2,171)
N/A

>  <Target> (2,171)
IRE1

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
1216665-49-4

>  <URL> (2,171)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,172)
6792

>  <Formula> (2,172)
C23H15F2NO2

>  <MolWeight> (2,172)
375.3675064

>  <Cat> (2,172)
S6626

>  <Name> (2,172)
Brequinar

>  <Synonyms> (2,172)
NSC 368390, DuP-785

>  <Target> (2,172)
Dehydrogenase

>  <Form> (2,172)
Free Base

>  <CAS> (2,172)
96187-53-0

>  <URL> (2,172)
http://www.selleck.cn/products/brequinar.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,173)
6796

>  <Formula> (2,173)
C25H28ClN3O4

>  <MolWeight> (2,173)
469.96052

>  <Cat> (2,173)
S6631

>  <Name> (2,173)
Belotecan (CKD-602) hydrochloride

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
Topoisomerase

>  <Form> (2,173)
Hydrochloride

>  <CAS> (2,173)
213819-48-8

>  <URL> (2,173)
http://www.selleck.cn/products/belotecan-ckd-602-hydrochloride.html

$$$$

csChFnd80/10282011172D

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950912-80-8

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65162-13-2

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92831-11-3

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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,184)
6836

>  <Formula> (2,184)
C25H26N2O5

>  <MolWeight> (2,184)
434.48434

>  <Cat> (2,184)
S6745

>  <Name> (2,184)
JW55

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
Wnt/beta-catenin

>  <Form> (2,184)
Free Base

>  <CAS> (2,184)
664993-53-7

>  <URL> (2,184)
http://www.selleck.cn/products/jw55.html

$$$$

csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,185)
6838

>  <Formula> (2,185)
C22H23N5O2S

>  <MolWeight> (2,185)
421.51532

>  <Cat> (2,185)
S6747

>  <Name> (2,185)
SW-044248

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
Topoisomerase

>  <Form> (2,185)
Free Base

>  <CAS> (2,185)
522650-83-5

>  <URL> (2,185)
http://www.selleck.cn/products/sw-044248.html

$$$$

csChFnd80/10282011172D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,186)
6839

>  <Formula> (2,186)
C24H18F3N3O3S2

>  <MolWeight> (2,186)
517.5432296

>  <Cat> (2,186)
S6748

>  <Name> (2,186)
ML364

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
DUB

>  <Form> (2,186)
Free Base

>  <CAS> (2,186)
1991986-30-1

>  <URL> (2,186)
http://www.selleck.cn/products/ml364.html

$$$$

csChFnd80/10282011172D

 22 25  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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  1 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,187)
6841

>  <Formula> (2,187)
C16H17N3O2

>  <MolWeight> (2,187)
283.32508

>  <Cat> (2,187)
S6751

>  <Name> (2,187)
Brevianamide F

>  <Synonyms> (2,187)
N/A

>  <Target> (2,187)
Others

>  <Form> (2,187)
Free Base

>  <CAS> (2,187)
38136-70-8

>  <URL> (2,187)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

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Free Base

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1800070-77-2

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1562338-42-4

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M  END
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6887

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C11H15ClN2O5

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290.7002

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Nicotinamide Riboside Chloride

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N/A

>  <Target> (2,196)
Others

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Chloride

>  <CAS> (2,196)
23111-00-4

>  <URL> (2,196)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

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csChFnd80/10282011172D

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325.40482

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S6548

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NKL 22

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N/A

>  <Target> (2,197)
HDAC

>  <Form> (2,197)
Free Base

>  <CAS> (2,197)
537034-15-4

>  <URL> (2,197)
http://www.selleck.cn/products/nkl-22.html

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6891

>  <Formula> (2,198)
C31H41NO4

>  <MolWeight> (2,198)
491.66154

>  <Cat> (2,198)
S6647

>  <Name> (2,198)
Bardoxolone

>  <Synonyms> (2,198)
CDDO,RTA 401

>  <Target> (2,198)
Nrf2

>  <Form> (2,198)
Free Base

>  <CAS> (2,198)
218600-44-3

>  <URL> (2,198)
http://www.selleck.cn/products/bardoxolone.html

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csChFnd80/10282011172D

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6893

>  <Formula> (2,199)
C19H14F2N4O2

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368.3368664

>  <Cat> (2,199)
S6650

>  <Name> (2,199)
EN6

>  <Synonyms> (2,199)
N/A

>  <Target> (2,199)
Autophagy

>  <Form> (2,199)
Free Base

>  <CAS> (2,199)
1808714-73-9

>  <URL> (2,199)
http://www.selleck.cn/products/en6.html

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6897

>  <Formula> (2,200)
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>  <Cat> (2,200)
S6656

>  <Name> (2,200)
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>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
NADPH-oxidase

>  <Form> (2,200)
Free Base

>  <CAS> (2,200)
722456-31-7

>  <URL> (2,200)
http://www.selleck.cn/products/vas2870.html

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358721-70-7

>  <URL> (2,205)
http://www.selleck.cn/products/ubcs039.html

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>  <Synonyms> (2,206)
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>  <Target> (2,206)
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Free Base

>  <CAS> (2,206)
62025-49-4

>  <URL> (2,206)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

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260413-62-5

>  <URL> (2,207)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

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6930

>  <Formula> (2,208)
C42H66O14

>  <MolWeight> (2,208)
794.96504

>  <Cat> (2,208)
S9116

>  <Name> (2,208)
Chikusetsusaponin Iva

>  <Synonyms> (2,208)
Calenduloside F

>  <Target> (2,208)
Immunology & Inflammation related

>  <Form> (2,208)
Free Base

>  <CAS> (2,208)
51415-02-2

>  <URL> (2,208)
http://www.selleck.cn/products/chikusetsusaponin-iva.html

$$$$

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6931

>  <Formula> (2,209)
C42H72O13

>  <MolWeight> (2,209)
785.01328

>  <Cat> (2,209)
S9117

>  <Name> (2,209)
(20S)Ginsenoside Rg2

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Others

>  <Form> (2,209)
Free Base

>  <CAS> (2,209)
52286-74-5

>  <URL> (2,209)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

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N/A

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Immunology & Inflammation related

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Free Base

>  <CAS> (2,210)
65995-63-3

>  <URL> (2,210)
http://www.selleck.cn/products/punicalagin.html

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6936

>  <Formula> (2,211)
C28H34O14

>  <MolWeight> (2,211)
594.56116

>  <Cat> (2,211)
S9235

>  <Name> (2,211)
Didymin

>  <Synonyms> (2,211)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (2,211)
p53

>  <Form> (2,211)
Free Base

>  <CAS> (2,211)
14259-47-3

>  <URL> (2,211)
http://www.selleck.cn/products/didymin.html

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csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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6941

>  <Formula> (2,212)
C17H15NO3

>  <MolWeight> (2,212)
281.3059

>  <Cat> (2,212)
S2272

>  <Name> (2,212)
Indoprofen

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
PDK

>  <Form> (2,212)
Free Base

>  <CAS> (2,212)
31842-01-0

>  <URL> (2,212)
http://www.selleck.cn/products/indoprofen.html

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6945

>  <Formula> (2,213)
C14H19ClN2O2

>  <MolWeight> (2,213)
282.76586

>  <Cat> (2,213)
S2419

>  <Name> (2,213)
Eprobemide

>  <Synonyms> (2,213)
Befol, LIS 630

>  <Target> (2,213)
MAO

>  <Form> (2,213)
Free Base

>  <CAS> (2,213)
87940-60-1

>  <URL> (2,213)
http://www.selleck.cn/products/eprobemide.html

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csChFnd80/10282011172D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7134    9.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    9.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1383   11.3682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.2259   11.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2887    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,214)
6954

>  <Formula> (2,214)
C23H30Cl2NNa2O6P

>  <MolWeight> (2,214)
564.346701

>  <Cat> (2,214)
S2441

>  <Name> (2,214)
Estramustine phosphate sodium

>  <Synonyms> (2,214)
EMP, Emcyt, Estracyt

>  <Target> (2,214)
Microtubule Associated

>  <Form> (2,214)
Phosphate sodium

>  <CAS> (2,214)
52205-73-9

>  <URL> (2,214)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/10282011172D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
6955

>  <Formula> (2,215)
C13H17N3O2

>  <MolWeight> (2,215)
247.29298

>  <Cat> (2,215)
S2444

>  <Name> (2,215)
Parbendazole

>  <Synonyms> (2,215)
SKF 29044

>  <Target> (2,215)
Microtubule Associated

>  <Form> (2,215)
Free Base

>  <CAS> (2,215)
14255-87-9

>  <URL> (2,215)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/10282011172D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.3287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.5252    5.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.3287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  6 24  1  0  0  0  0
 19 27  1  6  0  0  0
 28 29  1  0  0  0  0
 19 28  1  1  0  0  0
M  END
>  <Mol_ID> (2,216)
6967

>  <Formula> (2,216)
C20H15N3O6

>  <MolWeight> (2,216)
393.3496

>  <Cat> (2,216)
S2288

>  <Name> (2,216)
Rubitecan

>  <Synonyms> (2,216)
9-NC, 9-Nitro-camptothecin, Partaject Orathecin, Partaject rubitecan, RFS 2000

>  <Target> (2,216)
Topoisomerase

>  <Form> (2,216)
Free Base

>  <CAS> (2,216)
91421-42-0

>  <URL> (2,216)
http://www.selleckchem.com/products/rubitecan.html

$$$$

csChFnd80/10282011172D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
6968

>  <Formula> (2,217)
C12H15N3O6

>  <MolWeight> (2,217)
297.264

>  <Cat> (2,217)
S2427

>  <Name> (2,217)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (2,217)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (2,217)
p53

>  <Form> (2,217)
Free Base

>  <CAS> (2,217)
2451-62-9

>  <URL> (2,217)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    7.0213    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    5.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    6.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    4.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    4.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241    2.0901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    2.1191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.0000    0.0000 C   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
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COX-2 Inhibitor V

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COX

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Free Base

>  <CAS> (2,218)
116686-15-8

>  <URL> (2,218)
http://www.selleckchem.com/products/fk-3311.html

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>  <Target> (2,219)
CDK

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Free Base

>  <CAS> (2,219)
2387704-62-1

>  <URL> (2,219)
http://www.selleckchem.com/products/sr-4835.html

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>  <Synonyms> (2,220)
N/A

>  <Target> (2,220)
CDK

>  <Form> (2,220)
Free Base

>  <CAS> (2,220)
2241300-51-4

>  <URL> (2,220)
http://www.selleckchem.com/products/as2863619.html

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2378626-29-8

>  <URL> (2,221)
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AMPK

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Free Base

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1640294-30-9

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csChFnd80/10282011172D

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6986

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C15H14FN3O2

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BRD3308

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N/A

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HDAC

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1550053-02-5

>  <URL> (2,223)
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csChFnd80/10282011172D

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6990

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C16H21NO2

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S8970

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HQNO

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2-heptyl-4-hydroxyquinoline-N-oxide

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Others

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Free Base

>  <CAS> (2,224)
341-88-8

>  <URL> (2,224)
http://www.selleckchem.com/products/hqno.html

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C20H13FN4O2

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p38 MAPK

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>  <CAS> (2,225)
152121-53-4

>  <URL> (2,225)
http://www.selleckchem.com/products/pd-169316.html

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Trocoxil

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COX

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170569-88-7

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 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,227)
6998

>  <Formula> (2,227)
C17H12ClF3N2O

>  <MolWeight> (2,227)
352.7381896

>  <Cat> (2,227)
S6686

>  <Name> (2,227)
SC-560

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
COX

>  <Form> (2,227)
Free Base

>  <CAS> (2,227)
188817-13-2

>  <URL> (2,227)
http://www.selleckchem.com/products/sc-560.html

$$$$

csChFnd80/10282011172D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
7007

>  <Formula> (2,228)
C13H10F3N3O

>  <MolWeight> (2,228)
281.2332096

>  <Cat> (2,228)
S6780

>  <Name> (2,228)
TFAP

>  <Synonyms> (2,228)
N-(5-Aminopyridin-2-yl)-4-(trifluoromethyl)benzamide

>  <Target> (2,228)
COX

>  <Form> (2,228)
Free Base

>  <CAS> (2,228)
1011244-68-0

>  <URL> (2,228)
http://www.selleckchem.com/products/tfap.html

$$$$

csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0729    1.7725    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.9320    1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
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 10  3  1  0  0  0  0
 16  3  1  0  0  0  0
  4  6  2  0  0  0  0
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 11  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20  9  1  0  0  0  0
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 22 19  1  0  0  0  0
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 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,229)
7008

>  <Formula> (2,229)
C18H18ClN3O

>  <MolWeight> (2,229)
327.80802

>  <Cat> (2,229)
S6781

>  <Name> (2,229)
Brassinazole

>  <Synonyms> (2,229)
BRZ

>  <Target> (2,229)
Others

>  <Form> (2,229)
Free Base

>  <CAS> (2,229)
224047-41-0

>  <URL> (2,229)
http://www.selleckchem.com/products/brassinazole.html

$$$$

csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10 11  2  0  0  0  0
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 17 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,230)
7010

>  <Formula> (2,230)
C16H11N3O3

>  <MolWeight> (2,230)
293.27684

>  <Cat> (2,230)
S6784

>  <Name> (2,230)
STAT5-IN-1

>  <Synonyms> (2,230)
N/A

>  <Target> (2,230)
STAT

>  <Form> (2,230)
Free Base

>  <CAS> (2,230)
285986-31-4

>  <URL> (2,230)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/10282011172D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
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 21 23  2  0  0  0  0
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M  END
>  <Mol_ID> (2,231)
7012

>  <Formula> (2,231)
C17H11BrFN3O2

>  <MolWeight> (2,231)
388.1905432

>  <Cat> (2,231)
S6786

>  <Name> (2,231)
ERK5-IN-2

>  <Synonyms> (2,231)
N/A

>  <Target> (2,231)
ERK

>  <Form> (2,231)
Free Base

>  <CAS> (2,231)
1888305-96-1

>  <URL> (2,231)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/10282011172D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,232)
7018

>  <Formula> (2,232)
C12H8ClNO4S

>  <MolWeight> (2,232)
297.71422

>  <Cat> (2,232)
S6796

>  <Name> (2,232)
BTB-1

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
Kinesin

>  <Form> (2,232)
Free Base

>  <CAS> (2,232)
86030-08-2

>  <URL> (2,232)
http://www.selleckchem.com/products/btb-1.html

$$$$

csChFnd80/10282011172D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 18  2  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,233)
7022

>  <Formula> (2,233)
C14H17NO3

>  <MolWeight> (2,233)
247.28968

>  <Cat> (2,233)
S6804

>  <Name> (2,233)
CX546

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
GluR

>  <Form> (2,233)
Free Base

>  <CAS> (2,233)
215923-54-9

>  <URL> (2,233)
http://www.selleckchem.com/products/cx546.html

$$$$

csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  3  0  0  0  0
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  8 21  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
 10 17  1  6  0  0  0
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 13 15  1  1  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,234)
7027

>  <Formula> (2,234)
C12H13N5O4

>  <MolWeight> (2,234)
291.26272

>  <Cat> (2,234)
S6814

>  <Name> (2,234)
GS-441524

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Anti-infection

>  <Form> (2,234)
Free Base

>  <CAS> (2,234)
1191237-69-0

>  <URL> (2,234)
http://www.selleckchem.com/products/gs-441524.html

$$$$

csChFnd80/10282011172D

 20 19  0  0  0  0  0  0  0  0999 V2000
    1.3985    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5898    2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2851    1.2107    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  2  0  0  0  0
  3  8  1  0  0  0  0
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  7  9  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,235)
7031

>  <Formula> (2,235)
C16H22Cl2N2

>  <MolWeight> (2,235)
313.26528

>  <Cat> (2,235)
S6822

>  <Name> (2,235)
TMB dihydrochloride

>  <Synonyms> (2,235)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB

>  <Target> (2,235)
Dyes

>  <Form> (2,235)
Dihydrochloride

>  <CAS> (2,235)
64285-73-0

>  <URL> (2,235)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/10282011172D

 30 34  0  0  0  0  0  0  0  0999 V2000
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   13.8742    5.8303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
7038

>  <Formula> (2,236)
C22H26F2N4O2

>  <MolWeight> (2,236)
416.4642464

>  <Cat> (2,236)
S8876

>  <Name> (2,236)
RK-287107

>  <Synonyms> (2,236)
N/A

>  <Target> (2,236)
PARP

>  <Form> (2,236)
Free Base

>  <CAS> (2,236)
2171386-10-8

>  <URL> (2,236)
http://www.selleckchem.com/products/pk-287107.html

$$$$

csChFnd80/10282011172D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,237)
7045

>  <Formula> (2,237)
C11H10N4OS

>  <MolWeight> (2,237)
246.2883

>  <Cat> (2,237)
S0102

>  <Name> (2,237)
L 189

>  <Synonyms> (2,237)
N/A

>  <Target> (2,237)
DNA/RNA Synthesis

>  <Form> (2,237)
Free Base

>  <CAS> (2,237)
64232-83-3

>  <URL> (2,237)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/10282011172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    5.5923    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
    5.8531    4.6710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1531    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    6.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1264    5.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
7053

>  <Formula> (2,238)
C11H13NO3

>  <MolWeight> (2,238)
207.22582

>  <Cat> (2,238)
S0160

>  <Name> (2,238)
Toloxatone

>  <Synonyms> (2,238)
Humoryl, Perenum, Umoril, ÍÐÂåÉ³Íª

>  <Target> (2,238)
MAO

>  <Form> (2,238)
Free Base

>  <CAS> (2,238)
29218-27-7

>  <URL> (2,238)
http://www.selleckchem.com/products/md69276.html

$$$$

csChFnd80/10282011172D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.6380    5.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5510    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  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
M  END
>  <Mol_ID> (2,239)
7068

>  <Formula> (2,239)
C8H11N5O2

>  <MolWeight> (2,239)
209.20524

>  <Cat> (2,239)
S0443

>  <Name> (2,239)
Desciclovir

>  <Synonyms> (2,239)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (2,239)
Anti-infection

>  <Form> (2,239)
Free Base

>  <CAS> (2,239)
84408-37-7

>  <URL> (2,239)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0311    0.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1156    0.5449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2451    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4713    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0713    4.6179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8906    3.2145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
  4  6  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,240)
7070

>  <Formula> (2,240)
C15H9F4N5OS

>  <MolWeight> (2,240)
383.3234728

>  <Cat> (2,240)
S0469

>  <Name> (2,240)
ML216

>  <Synonyms> (2,240)
CID-49852229

>  <Target> (2,240)
DNA/RNA Synthesis

>  <Form> (2,240)
Free Base

>  <CAS> (2,240)
1430213-30-1

>  <URL> (2,240)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/10282011172D

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.8374    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    8.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6275    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    6.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    7.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    8.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4133    9.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8374   10.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0537    8.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    6.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4569    3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3787    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8400    6.3287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 28 29  1  0  0  0  0
 24 28  1  0  0  0  0
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 16 23  1  0  0  0  0
 10 18  1  0  0  0  0
  5 10  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,241)
7074

>  <Formula> (2,241)
C20H25ClN6O3

>  <MolWeight> (2,241)
432.9039

>  <Cat> (2,241)
S0500

>  <Name> (2,241)
Purvalanol B

>  <Synonyms> (2,241)
NG 95

>  <Target> (2,241)
CDK

>  <Form> (2,241)
Free Base

>  <CAS> (2,241)
212844-54-7

>  <URL> (2,241)
http://www.selleckchem.com/products/purvalanol-b-ng-95.html

$$$$

csChFnd80/10282011172D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.7146    8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    9.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4435    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0729    6.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252    7.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6  8  1  0  0  0  0
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  1  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 22 25  1  0  0  0  0
 18 19  1  0  0  0  0
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 29 32  1  0  0  0  0
 18 26  1  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,242)
7079

>  <Formula> (2,242)
C22H20Cl2N4O4

>  <MolWeight> (2,242)
475.3246

>  <Cat> (2,242)
S0788

>  <Name> (2,242)
ML210

>  <Synonyms> (2,242)
CID 49766530

>  <Target> (2,242)
Glutathione Peroxida

>  <Form> (2,242)
Free Base

>  <CAS> (2,242)
1360705-96-9

>  <URL> (2,242)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/10282011172D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5212    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,243)
7081

>  <Formula> (2,243)
C23H22ClNO2

>  <MolWeight> (2,243)
379.87928

>  <Cat> (2,243)
S2121

>  <Name> (2,243)
Licofelone

>  <Synonyms> (2,243)
ML3000

>  <Target> (2,243)
COX

>  <Form> (2,243)
Free Base

>  <CAS> (2,243)
156897-06-2

>  <URL> (2,243)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,244)
7084

>  <Formula> (2,244)
C32H43ClN2O9

>  <MolWeight> (2,244)
635.14482

>  <Cat> (2,244)
S2447

>  <Name> (2,244)
Ansamitocin P-3

>  <Synonyms> (2,244)
Antibiotic C 15003P3

>  <Target> (2,244)
ADC Cytotoxin

>  <Form> (2,244)
Free Base

>  <CAS> (2,244)
66584-72-3

>  <URL> (2,244)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/10282011172D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,245)
7086

>  <Formula> (2,245)
C21H22ClNO

>  <MolWeight> (2,245)
339.85848

>  <Cat> (2,245)
S4922

>  <Name> (2,245)
NSC632839

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
DUB

>  <Form> (2,245)
Free Base

>  <CAS> (2,245)
157654-67-6

>  <URL> (2,245)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,246)
7088

>  <Formula> (2,246)
C21H19NO3S

>  <MolWeight> (2,246)
365.44546

>  <Cat> (2,246)
S6615

>  <Name> (2,246)
ATB 346

>  <Synonyms> (2,246)
N/A

>  <Target> (2,246)
COX

>  <Form> (2,246)
Free Base

>  <CAS> (2,246)
1226895-20-0

>  <URL> (2,246)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0  0  0  0
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 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,247)
7090

>  <Formula> (2,247)
C17H15ClN2

>  <MolWeight> (2,247)
282.7674

>  <Cat> (2,247)
S6790

>  <Name> (2,247)
Ellipticine hydrochloride

>  <Synonyms> (2,247)
NSC 71795 hydrochloride, PZE

>  <Target> (2,247)
P450 (e.g. CYP17)

>  <Form> (2,247)
Hydrochloride

>  <CAS> (2,247)
5081-48-1

>  <URL> (2,247)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/10282011172D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 20 22  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,248)
7098

>  <Formula> (2,248)
C24H26N2O3S

>  <MolWeight> (2,248)
422.53984

>  <Cat> (2,248)
S6836

>  <Name> (2,248)
TH-257

>  <Synonyms> (2,248)
N/A

>  <Target> (2,248)
LIM kinase

>  <Form> (2,248)
Free Base

>  <CAS> (2,248)
2244678-29-1

>  <URL> (2,248)
http://www.selleckchem.com/products/th-257.html

$$$$

csChFnd80/10282011172D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5543    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
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M  END
>  <Mol_ID> (2,249)
7099

>  <Formula> (2,249)
C20H19ClN6O2

>  <MolWeight> (2,249)
410.85686

>  <Cat> (2,249)
S6837

>  <Name> (2,249)
R-10015

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
LIM kinase

>  <Form> (2,249)
Free Base

>  <CAS> (2,249)
2097938-51-5

>  <URL> (2,249)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/10282011172D

 41 45  0  0  0  0  0  0  0  0999 V2000
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 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
7111

>  <Formula> (2,250)
C31H28ClN7O2

>  <MolWeight> (2,250)
566.05272

>  <Cat> (2,250)
S7969

>  <Name> (2,250)
THZ2

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
CDK

>  <Form> (2,250)
Free Base

>  <CAS> (2,250)
1604810-84-5

>  <URL> (2,250)
http://www.selleckchem.com/products/thz2.html

$$$$

csChFnd80/10282011172D

 32 37  0  0  0  0  0  0  0  0999 V2000
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mTOR

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>  <CAS> (2,251)
1927857-56-4

>  <URL> (2,251)
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csChFnd80/10282011172D

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S8875

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IRE1-IN-8866

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IRE1

>  <Form> (2,252)
Free Base

>  <CAS> (2,252)
1338934-59-0

>  <URL> (2,252)
http://www.selleckchem.com/products/mkc8866.html

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csChFnd80/10282011172D

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>  <Mol_ID> (2,253)
7121

>  <Formula> (2,253)
C11H15N3O2S

>  <MolWeight> (2,253)
253.3207

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S0018

>  <Name> (2,253)
Verdiperstat

>  <Target> (2,253)
Peroxidases

>  <Form> (2,253)
free base

>  <CAS> (2,253)
890655-80-8

>  <URL> (2,253)
http://www.selleckchem.com/products/verdiperstat.html

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csChFnd80/10282011172D

 30 33  0  0  0  0  0  0  0  0999 V2000
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7141

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C21H25N3O5S

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431.5053

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S0178

>  <Name> (2,254)
GLX351322

>  <Target> (2,254)
NADPH-oxidase

>  <Form> (2,254)
free base

>  <CAS> (2,254)
835598-94-2

>  <URL> (2,254)
http://www.selleckchem.com/products/glx351322.html

$$$$

csChFnd80/10282011172D

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C17H14Cl2F2N4OS

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>  <Cat> (2,255)
S0185

>  <Name> (2,255)
BMS-5

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LIM kinase

>  <Form> (2,255)
free base

>  <CAS> (2,255)
1338247-35-0

>  <URL> (2,255)
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$$$$

csChFnd80/10282011172D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,256)
7148

>  <Formula> (2,256)
C23H25ClN4O

>  <MolWeight> (2,256)
408.9238

>  <Cat> (2,256)
S0219

>  <Name> (2,256)
ML241 hydrochloride

>  <Target> (2,256)
ATPase

>  <Form> (2,256)
free base

>  <CAS> (2,256)
2070015-13-1

>  <URL> (2,256)
http://www.selleckchem.com/products/ml-241-hcl.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,257)
7149

>  <Formula> (2,257)
C13H11NO5S2

>  <MolWeight> (2,257)
325.36014

>  <Cat> (2,257)
S0225

>  <Name> (2,257)
IMR-1A

>  <Target> (2,257)
Notch

>  <Form> (2,257)
free base

>  <CAS> (2,257)
331862-41-0

>  <URL> (2,257)
http://www.selleckchem.com/products/imr-1a.html

$$$$

csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,258)
7154

>  <Formula> (2,258)
C16H18N2O2S

>  <MolWeight> (2,258)
302.39132

>  <Cat> (2,258)
S0279

>  <Name> (2,258)
Dimethylenastron

>  <Target> (2,258)
Kinesin

>  <Form> (2,258)
free base

>  <CAS> (2,258)
863774-58-7

>  <URL> (2,258)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/10282011172D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,259)
7156

>  <Formula> (2,259)
C21H19N3O2S2

>  <MolWeight> (2,259)
409.52446

>  <Cat> (2,259)
S0294

>  <Name> (2,259)
HSF1A

>  <Target> (2,259)
HSP (HSP90)

>  <Form> (2,259)
free base

>  <CAS> (2,259)
1196723-93-9

>  <URL> (2,259)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/10282011172D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,260)
7166

>  <Formula> (2,260)
C17H9NO3

>  <MolWeight> (2,260)
275.25826

>  <Cat> (2,260)
S0399

>  <Name> (2,260)
SJB2-043

>  <Target> (2,260)
DUB

>  <Form> (2,260)
free base

>  <CAS> (2,260)
63388-44-3

>  <URL> (2,260)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/10282011172D

 40 42  0  0  0  0  0  0  0  0999 V2000
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C23H13F9N4O3S

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S0407

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XCT790

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Estrogen/progestogen

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free base

>  <CAS> (2,261)
725247-18-7

>  <URL> (2,261)
http://www.selleckchem.com/products/xct-790.html

$$$$

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TBK1/IKK¦Å-IN-2

>  <Target> (2,262)
I¦ÊB/IKK

>  <Form> (2,262)
free base

>  <CAS> (2,262)
1292310-49-6

>  <URL> (2,262)
http://www.selleckchem.com/products/tbk1-ikk-in-1.html

$$$$

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C22H16ClN3O2

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S0444

>  <Name> (2,263)
Indibulin

>  <Target> (2,263)
Microtubule Associat

>  <Form> (2,263)
free base

>  <CAS> (2,263)
204205-90-3

>  <URL> (2,263)
http://www.selleckchem.com/products/Indibulin.html

$$$$

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7173

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C14H10N4O3S

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292168-79-7

>  <URL> (2,264)
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M  END
>  <Mol_ID> (2,265)
7177

>  <Formula> (2,265)
C21H24N2O2

>  <MolWeight> (2,265)
336.42746

>  <Cat> (2,265)
S0507

>  <Name> (2,265)
CBL0137

>  <Target> (2,265)
NF-¦ÊB

>  <Form> (2,265)
free base

>  <CAS> (2,265)
1197996-80-7

>  <URL> (2,265)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,266)
7180

>  <Formula> (2,266)
C19H11ClN3NaO2

>  <MolWeight> (2,266)
371.75231

>  <Cat> (2,266)
S0707

>  <Name> (2,266)
Silmitasertib sodium salt

>  <Target> (2,266)
Casein Kinase

>  <Form> (2,266)
sodium

>  <CAS> (2,266)
1309357-15-0

>  <URL> (2,266)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,267)
7187

>  <Formula> (2,267)
C17H17N3O

>  <MolWeight> (2,267)
279.33638

>  <Cat> (2,267)
S0777

>  <Name> (2,267)
APX-115 free base

>  <Target> (2,267)
NADPH-oxidase

>  <Form> (2,267)
free base

>  <CAS> (2,267)
1270084-92-8

>  <URL> (2,267)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/10282011172D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,268)
7188

>  <Formula> (2,268)
C25H34N6O8S2

>  <MolWeight> (2,268)
610.70286

>  <Cat> (2,268)
S0785

>  <Name> (2,268)
Apilimod mesylate

>  <Target> (2,268)
Interleukins

>  <Form> (2,268)
mesylate

>  <CAS> (2,268)
870087-36-8

>  <URL> (2,268)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/10282011172D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,269)
7191

>  <Formula> (2,269)
C28H29NO6

>  <MolWeight> (2,269)
475.53296

>  <Cat> (2,269)
S0818

>  <Name> (2,269)
STAT3-IN-1

>  <Target> (2,269)
STAT

>  <Form> (2,269)
free base

>  <CAS> (2,269)
2059952-75-7

>  <URL> (2,269)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,270)
7192

>  <Formula> (2,270)
C23H15F8N3OS

>  <MolWeight> (2,270)
533.4369256

>  <Cat> (2,270)
S0819

>  <Name> (2,270)
BL-918

>  <Target> (2,270)
ULK

>  <Form> (2,270)
free base

>  <CAS> (2,270)
2101517-69-3

>  <URL> (2,270)
http://www.selleckchem.com/products/bl-918.html

$$$$

csChFnd80/10282011172D

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7202

>  <Formula> (2,271)
C18H21N3OS

>  <MolWeight> (2,271)
327.44384

>  <Cat> (2,271)
S2176

>  <Name> (2,271)
Tenovin-3

>  <Target> (2,271)
Sirtuin

>  <Form> (2,271)
free base

>  <CAS> (2,271)
1011301-27-1

>  <URL> (2,271)
http://www.selleckchem.com/products/tenovin-3.html

$$$$

csChFnd80/10282011172D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
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7207

>  <Formula> (2,272)
C10H14O

>  <MolWeight> (2,272)
150.21756

>  <Cat> (2,272)
S3205

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Perillaldehyde

>  <Target> (2,272)
AhR

>  <Form> (2,272)
free base

>  <CAS> (2,272)
18031-40-8

>  <URL> (2,272)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/10282011172D

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>  <Formula> (2,273)
C9H12O3

>  <MolWeight> (2,273)
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>  <Cat> (2,273)
S3213

>  <Name> (2,273)
Veratryl alcohol

>  <Target> (2,273)
Others

>  <Form> (2,273)
free base

>  <CAS> (2,273)
93-03-8

>  <URL> (2,273)
http://www.selleckchem.com/products/veratryl-alcohol.html

$$$$

csChFnd80/10282011172D

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M  END
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7215

>  <Formula> (2,274)
C7H7NO2

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>  <Cat> (2,274)
S3220

>  <Name> (2,274)
Trigonelline

>  <Target> (2,274)
Phospholipase (e.g. 

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free base

>  <CAS> (2,274)
535-83-1

>  <URL> (2,274)
http://www.selleckchem.com/products/trigonelline.html

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csChFnd80/10282011172D

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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,275)
7216

>  <Formula> (2,275)
C16H22O7

>  <MolWeight> (2,275)
326.34168

>  <Cat> (2,275)
S3222

>  <Name> (2,275)
Raspberry ketone glucoside

>  <Target> (2,275)
ROS

>  <Form> (2,275)
free base

>  <CAS> (2,275)
38963-94-9

>  <URL> (2,275)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/10282011172D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  8  2  1  1  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,276)
7217

>  <Formula> (2,276)
C7H14O6

>  <MolWeight> (2,276)
194.18246

>  <Cat> (2,276)
S3223

>  <Name> (2,276)
L-Quebrachitol

>  <Target> (2,276)
TGF-beta/Smad

>  <Form> (2,276)
free base

>  <CAS> (2,276)
642-38-6

>  <URL> (2,276)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/10282011172D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 26  3  1  1  0  0  0
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 10 11  1  0  0  0  0
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 27 30  2  0  0  0  0
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 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,277)
7218

>  <Formula> (2,277)
C26H34O6

>  <MolWeight> (2,277)
442.54456

>  <Cat> (2,277)
S3224

>  <Name> (2,277)
Cinobufagin

>  <Target> (2,277)
ATM/ATR

>  <Form> (2,277)
free base

>  <CAS> (2,277)
470-37-1

>  <URL> (2,277)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/10282011172D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
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>  <Mol_ID> (2,278)
7220

>  <Formula> (2,278)
C17H14O4

>  <MolWeight> (2,278)
282.29066

>  <Cat> (2,278)
S3227

>  <Name> (2,278)
5,7-Dimethoxyflavone

>  <Target> (2,278)
P450 (e.g. CYP17)

>  <Form> (2,278)
free base

>  <CAS> (2,278)
21392-57-4

>  <URL> (2,278)
http://www.selleckchem.com/products/5-7-dimethoxyflavone.html

$$$$

csChFnd80/10282011172D

 22 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,279)
7223

>  <Formula> (2,279)
C16H24NO5+

>  <MolWeight> (2,279)
310.36546

>  <Cat> (2,279)
S3235

>  <Name> (2,279)
Sinapine

>  <Target> (2,279)
P-gp

>  <Form> (2,279)
free base

>  <CAS> (2,279)
18696-26-9

>  <URL> (2,279)
http://www.selleckchem.com/products/sinapine.html

$$$$

csChFnd80/10282011172D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  8 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
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 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,280)
7226

>  <Formula> (2,280)
C24H32O4

>  <MolWeight> (2,280)
384.50848

>  <Cat> (2,280)
S3238

>  <Name> (2,280)
Resibufogenin

>  <Target> (2,280)
RIP kinase

>  <Form> (2,280)
free base

>  <CAS> (2,280)
465-39-4

>  <URL> (2,280)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/10282011172D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,281)
7229

>  <Formula> (2,281)
C17H18O4

>  <MolWeight> (2,281)
286.32242

>  <Cat> (2,281)
S3241

>  <Name> (2,281)
Loureirin A

>  <Target> (2,281)
Akt

>  <Form> (2,281)
free base

>  <CAS> (2,281)
119425-89-7

>  <URL> (2,281)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/10282011172D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,282)
7230

>  <Formula> (2,282)
C18H20O5

>  <MolWeight> (2,282)
316.3484

>  <Cat> (2,282)
S3242

>  <Name> (2,282)
Loureirin B

>  <Target> (2,282)
PAI-1

>  <Form> (2,282)
free base

>  <CAS> (2,282)
119425-90-0

>  <URL> (2,282)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,283)
7241

>  <Formula> (2,283)
C17H14O6

>  <MolWeight> (2,283)
314.28946

>  <Cat> (2,283)
S3255

>  <Name> (2,283)
Pectolinarigenin

>  <Target> (2,283)
COX

>  <Form> (2,283)
free base

>  <CAS> (2,283)
520-12-7

>  <URL> (2,283)
http://www.selleckchem.com/products/pectolinarigenin.html

$$$$

csChFnd80/10282011172D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,284)
7242

>  <Formula> (2,284)
C16H12O4

>  <MolWeight> (2,284)
268.26408

>  <Cat> (2,284)
S3256

>  <Name> (2,284)
Tectochrysin

>  <Target> (2,284)
NF-¦ÊB

>  <Form> (2,284)
free base

>  <CAS> (2,284)
520-28-5

>  <URL> (2,284)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/10282011172D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,285)
7246

>  <Formula> (2,285)
C21H26O6

>  <MolWeight> (2,285)
374.42754

>  <Cat> (2,285)
S3261

>  <Name> (2,285)
Myrislignan

>  <Target> (2,285)
Interleukins

>  <Form> (2,285)
free base

>  <CAS> (2,285)
171485-39-5

>  <URL> (2,285)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/10282011172D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    9.6911    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 21 24  2  0  0  0  0
  7 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,286)
7247

>  <Formula> (2,286)
C16H18O9

>  <MolWeight> (2,286)
354.30872

>  <Cat> (2,286)
S3262

>  <Name> (2,286)
Scopolin

>  <Target> (2,286)
Sirtuin

>  <Form> (2,286)
free base

>  <CAS> (2,286)
531-44-2

>  <URL> (2,286)
http://www.selleckchem.com/products/scopolin.html

$$$$

csChFnd80/10282011172D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 21  1  1  1  0  0  0
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  3 31  1  0  0  0  0
  4 28  1  0  0  0  0
 30  4  1  1  0  0  0
  5 30  1  0  0  0  0
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 23  6  1  6  0  0  0
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 32 10  1  6  0  0  0
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 30 32  1  0  0  0  0
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M  END
>  <Mol_ID> (2,287)
7253

>  <Formula> (2,287)
C23H34O15

>  <MolWeight> (2,287)
550.50706

>  <Cat> (2,287)
S3270

>  <Name> (2,287)
Genipin 1-O-beta-D-gentiobioside

>  <Target> (2,287)
Anti-infection

>  <Form> (2,287)
free base

>  <CAS> (2,287)
29307-60-6

>  <URL> (2,287)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/10282011172D

 38 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,288)
7256

>  <Formula> (2,288)
C30H16O8

>  <MolWeight> (2,288)
504.44324

>  <Cat> (2,288)
S3273

>  <Name> (2,288)
Hypericin

>  <Target> (2,288)
MAO

>  <Form> (2,288)
free base

>  <CAS> (2,288)
548-04-9

>  <URL> (2,288)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/10282011172D

 43 47  0  0  0  0  0  0  0  0999 V2000
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 31 30  1  1  0  0  0
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 24 37  1  1  0  0  0
 35 38  1  6  0  0  0
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 25 40  1  6  0  0  0
 36 41  1  1  0  0  0
 32  1  1  1  0  0  0
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 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,289)
7257

>  <Formula> (2,289)
C27H30O16

>  <MolWeight> (2,289)
610.5175

>  <Cat> (2,289)
S3274

>  <Name> (2,289)
Glucosyl-vitexin

>  <Target> (2,289)
Peroxidases

>  <Form> (2,289)
free base

>  <CAS> (2,289)
76135-82-5

>  <URL> (2,289)
http://www.selleckchem.com/products/glucosyl-vitexin.html

$$$$

csChFnd80/10282011172D

 20 23  0  0  0  0  0  0  0  0999 V2000
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  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
 11 15  1  1  0  0  0
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  2 17  1  6  0  0  0
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 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,290)
7262

>  <Formula> (2,290)
C15H18O2

>  <MolWeight> (2,290)
230.30222

>  <Cat> (2,290)
S3280

>  <Name> (2,290)
Linderene

>  <Target> (2,290)
Anti-infection

>  <Form> (2,290)
free base

>  <CAS> (2,290)
26146-27-0

>  <URL> (2,290)
http://www.selleckchem.com/products/linderene.html

$$$$

csChFnd80/10282011172D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 12 19  1  1  0  0  0
M  END
>  <Mol_ID> (2,291)
7265

>  <Formula> (2,291)
C14H14O4

>  <MolWeight> (2,291)
246.25856

>  <Cat> (2,291)
S3283

>  <Name> (2,291)
Marmesin

>  <Target> (2,291)
COX

>  <Form> (2,291)
free base

>  <CAS> (2,291)
13849-08-6

>  <URL> (2,291)
http://www.selleckchem.com/products/marmesin.html

$$$$

csChFnd80/10282011172D

 14 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,292)
7271

>  <Formula> (2,292)
C11H12O3

>  <MolWeight> (2,292)
192.21118

>  <Cat> (2,292)
S3291

>  <Name> (2,292)
Myristicin

>  <Target> (2,292)
MAO

>  <Form> (2,292)
free base

>  <CAS> (2,292)
607-91-0

>  <URL> (2,292)
http://www.selleckchem.com/products/myristicin.html

$$$$

csChFnd80/10282011172D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0  0  0  0
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 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,293)
7276

>  <Formula> (2,293)
C16H12O6

>  <MolWeight> (2,293)
300.26288

>  <Cat> (2,293)
S3296

>  <Name> (2,293)
Hispidulin

>  <Target> (2,293)
Pim

>  <Form> (2,293)
free base

>  <CAS> (2,293)
1447-88-7

>  <URL> (2,293)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/10282011172D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,294)
7278

>  <Formula> (2,294)
C12H16N2O

>  <MolWeight> (2,294)
204.26824

>  <Cat> (2,294)
S3298

>  <Name> (2,294)
Caulophylline (N-Methylcytisine)

>  <Target> (2,294)
AChR

>  <Form> (2,294)
free base

>  <CAS> (2,294)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (2,294)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/10282011172D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 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  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,295)
7279

>  <Formula> (2,295)
C19H18NO4+

>  <MolWeight> (2,295)
324.35052

>  <Cat> (2,295)
S3299

>  <Name> (2,295)
Demethyleneberberine

>  <Target> (2,295)
Peroxidases

>  <Form> (2,295)
free base

>  <CAS> (2,295)
25459-91-0

>  <URL> (2,295)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/10282011172D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,296)
7281

>  <Formula> (2,296)
C25H24O12

>  <MolWeight> (2,296)
516.45086

>  <Cat> (2,296)
S3301

>  <Name> (2,296)
Cynarin

>  <Target> (2,296)
CD markers

>  <Form> (2,296)
free base

>  <CAS> (2,296)
30964-13-7

>  <URL> (2,296)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/10282011172D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  6 11  1  0  0  0  0
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 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
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 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,297)
7282

>  <Formula> (2,297)
C21H22O6

>  <MolWeight> (2,297)
370.39578

>  <Cat> (2,297)
S3302

>  <Name> (2,297)
¦Â,¦Â-dimethyl-acryl-alkannin

>  <Target> (2,297)
Others

>  <Form> (2,297)
free base

>  <CAS> (2,297)
34539-65-6

>  <URL> (2,297)
http://www.selleckchem.com/products/b-b-dimethyl-acryl-alkannin.html

$$$$

csChFnd80/10282011172D

 24 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,298)
7284

>  <Formula> (2,298)
C19H17NO4

>  <MolWeight> (2,298)
323.34258

>  <Cat> (2,298)
S3304

>  <Name> (2,298)
Stylopine (Trahydocoptisine)

>  <Target> (2,298)
NOS

>  <Form> (2,298)
free base

>  <CAS> (2,298)
4312-32-7

>  <URL> (2,298)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/10282011172D

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M  END
>  <Mol_ID> (2,299)
7285

>  <Formula> (2,299)
C30H46O6

>  <MolWeight> (2,299)
502.68264

>  <Cat> (2,299)
S3305

>  <Name> (2,299)
Medicagenic acid

>  <Target> (2,299)
Others

>  <Form> (2,299)
free base

>  <CAS> (2,299)
599-07-5

>  <URL> (2,299)
http://www.selleckchem.com/products/medicagenic-acid.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (2,300)
7296

>  <Formula> (2,300)
C27H33ClN2O4

>  <MolWeight> (2,300)
485.01492

>  <Cat> (2,300)
S6760

>  <Name> (2,300)
LM22B-10

>  <Target> (2,300)
Trk receptor

>  <Form> (2,300)
free base

>  <CAS> (2,300)
342777-54-2

>  <URL> (2,300)
http://www.selleckchem.com/products/lm2b-10.html

$$$$

csChFnd80/10282011172D

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>  <Mol_ID> (2,301)
7301

>  <Formula> (2,301)
C27H24N6

>  <MolWeight> (2,301)
432.51966

>  <Cat> (2,301)
S6811

>  <Name> (2,301)
Miransertib (ARQ-092)

>  <Target> (2,301)
Akt

>  <Form> (2,301)
free base

>  <CAS> (2,301)
1313881-70-7

>  <URL> (2,301)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/10282011172D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,302)
7303

>  <Formula> (2,302)
C20H20N2O

>  <MolWeight> (2,302)
304.3856

>  <Cat> (2,302)
S6845

>  <Name> (2,302)
GRL0617

>  <Target> (2,302)
DUB

>  <Form> (2,302)
free base

>  <CAS> (2,302)
1093070-16-6

>  <URL> (2,302)
http://www.selleckchem.com/products/grl0617.html

$$$$

csChFnd80/10282011172D

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1401728-56-0

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1617495-03-0

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928659-17-0

>  <URL> (2,305)
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1699750-95-2

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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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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 21  2  0  0  0  0
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 19 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
  6 26  1  0  0  0  0
 28 29  1  0  0  0  0
  5 28  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,308)
7317

>  <Formula> (2,308)
C26H29N5O4S

>  <MolWeight> (2,308)
507.60456

>  <Cat> (2,308)
S6880

>  <Name> (2,308)
SRT-1460

>  <Target> (2,308)
Sirtuin

>  <Form> (2,308)
free base

>  <CAS> (2,308)
925432-73-1

>  <URL> (2,308)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/10282011172D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  9 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  3  0  0  0  0
 19 26  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,309)
7318

>  <Formula> (2,309)
C20H11N5OS

>  <MolWeight> (2,309)
369.39924

>  <Cat> (2,309)
S6882

>  <Name> (2,309)
HI-TOPK-032

>  <Target> (2,309)
TOPK

>  <Form> (2,309)
free base

>  <CAS> (2,309)
487020-03-1

>  <URL> (2,309)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/10282011172D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,310)
7319

>  <Formula> (2,310)
C6H6N4

>  <MolWeight> (2,310)
134.13864

>  <Cat> (2,310)
S6886

>  <Name> (2,310)
1-Aminobenzotriazole

>  <Target> (2,310)
P450 (e.g. CYP17)

>  <Form> (2,310)
free base

>  <CAS> (2,310)
1614-12-6

>  <URL> (2,310)
http://www.selleckchem.com/products/1-aminobenzotriazole.html

$$$$

csChFnd80/10282011172D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,311)
7322

>  <Formula> (2,311)
C5H6O4

>  <MolWeight> (2,311)
130.09874

>  <Cat> (2,311)
S6889

>  <Name> (2,311)
Monomethyl Fumarate

>  <Target> (2,311)
GPR

>  <Form> (2,311)
free base

>  <CAS> (2,311)
2756-87-8

>  <URL> (2,311)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/10282011172D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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  7 16  1  0  0  0  0
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M  END
>  <Mol_ID> (2,312)
7333

>  <Formula> (2,312)
C15H15FN6O2S2

>  <MolWeight> (2,312)
394.4470032

>  <Cat> (2,312)
S7773

>  <Name> (2,312)
CDKI-73

>  <Target> (2,312)
Others

>  <Form> (2,312)
free base

>  <CAS> (2,312)
1421693-22-2

>  <URL> (2,312)
http://www.selleckchem.com/products/cdki-73.html

$$$$

csChFnd80/10282011172D

 29 30  0  0  0  0  0  0  0  0999 V2000
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2183470-12-2

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free base

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1415925-18-6

>  <URL> (2,315)
http://www.selleckchem.com/products/gsk2795039.html

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ROS

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845959-50-4

>  <URL> (2,316)
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VX-803 (M4344)

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ATM/ATR

>  <Form> (2,322)
free base

>  <CAS> (2,322)
1613191-99-3

>  <URL> (2,322)
http://www.selleckchem.com/products/vx803-m4344.html

$$$$

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>  <Formula> (2,323)
C25H27F2N4O8P

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>  <Name> (2,323)
Acelarin (NUC-1031)

>  <Target> (2,323)
DNA/RNA Synthesis

>  <Form> (2,323)
free base

>  <CAS> (2,323)
840506-29-8

>  <URL> (2,323)
http://www.selleckchem.com/products/acelarin-nuc-1031.html

$$$$

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7380

>  <Formula> (2,324)
C24H16Cl2O7

>  <MolWeight> (2,324)
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>  <Cat> (2,324)
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>  <Name> (2,324)
H2DCFDA

>  <Target> (2,324)
ROS

>  <Form> (2,324)
free base

>  <CAS> (2,324)
4091-99-0

>  <URL> (2,324)
http://www.selleckchem.com/products/h2dcfda.html

$$$$
