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>  <Mol_ID> (2)
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C21H18FN5O

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796967-16-3

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>  <URL> (3)
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azd6244.cdx
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>  <Name> (4)
AZD6244 (Selumetinib)

>  <Synonyms> (4)
ARRY-142886 

>  <Target> (4)
MEK

>  <Form> (4)
Free Base

>  <CAS> (4)
606143-52-6

>  <URL> (4)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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>  <Mol_ID> (5)
8

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C19H25BN4O4

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>  <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

$$$$
CI1040.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (6)
11

>  <Formula> (6)
C17H14ClF2IN2O2

>  <MolWeight> (6)
478.6595364

>  <Cat> (6)
S1020

>  <Name> (6)
CI-1040 (PD184352)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
MEK 

>  <Form> (6)
Free Base

>  <CAS> (6)
212631-79-3

>  <URL> (6)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (7)
12

>  <Formula> (7)
C22H26ClN7O2S

>  <MolWeight> (7)
488.00554

>  <Cat> (7)
S1021

>  <Name> (7)
Dasatinib

>  <Synonyms> (7)
BMS-354825

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

>  <Form> (7)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (8)
15

>  <Formula> (8)
C22H24ClFN4O3

>  <MolWeight> (8)
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>  <Cat> (8)
S1025

>  <Name> (8)
Gefitinib (ZD1839)

>  <Synonyms> (8)
N/A

>  <Target> (8)
EGFR

>  <Form> (8)
Free Base

>  <CAS> (8)
184475-35-2

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (9)
17

>  <Formula> (9)
C43H42ClFN4O10S3

>  <MolWeight> (9)
925.4607832

>  <Cat> (9)
S1028

>  <Name> (9)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (9)
GW-57201

>  <Target> (9)
EGFR, HER2

>  <Form> (9)
Ditosylat

>  <CAS> (9)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (10)
18

>  <Formula> (10)
C13H13N3O3

>  <MolWeight> (10)
259.26062

>  <Cat> (10)
S1029

>  <Name> (10)
Lenalidomide (CC-5013)

>  <Synonyms> (10)
CC-5013

>  <Target> (10)
TNF-alpha

>  <Form> (10)
Free Base

>  <CAS> (10)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/07292009162D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (11)
19

>  <Formula> (11)
C21H23N3O2

>  <MolWeight> (11)
349.42622

>  <Cat> (11)
S1030

>  <Name> (11)
Panobinostat (LBH589)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
HDAC 

>  <Form> (11)
Free Base

>  <CAS> (11)
404950-80-7

>  <URL> (11)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (12)
23

>  <Formula> (12)
C16H14F3IN2O4

>  <MolWeight> (12)
482.1930396

>  <Cat> (12)
S1036

>  <Name> (12)
PD0325901

>  <Synonyms> (12)
N/A

>  <Target> (12)
MEK 

>  <Form> (12)
Free Base

>  <CAS> (12)
391210-10-9

>  <URL> (12)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/07292009162D

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HDAC 

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Free Base

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935881-37-1

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http://www.selleckchem.com/products/AR-42-HDAC-42.html

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1.cdx
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PI-103

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N/A

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DNA-PK, PI3K, mTOR

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Free Base

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371935-74-9

>  <URL> (14)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (15)
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>  <Formula> (15)
C51H79NO13

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>  <Name> (15)
Rapamycin (Sirolimus)

>  <Synonyms> (15)
N/A 

>  <Target> (15)
mTOR 

>  <Form> (15)
Free Base

>  <CAS> (15)
53123-88-9

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

$$$$

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M  END
>  <Mol_ID> (16)
28

>  <Formula> (16)
C28H24ClF3N4O6S

>  <MolWeight> (16)
637.0265696

>  <Cat> (16)
S1040

>  <Name> (16)
Sorafenib Tosylate

>  <Synonyms> (16)
Bay 43-9006 

>  <Target> (16)
VEGFR, PDGFR, Raf

>  <Form> (16)
Tosylate

>  <CAS> (16)
475207-59-1

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

$$$$

csChFnd80/07292009162D

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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 10 12  2  0  0  0  0
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 17 13  2  0  0  0  0
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 15 24  1  0  0  0  0
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M  END
>  <Mol_ID> (17)
30

>  <Formula> (17)
C26H33FN4O7

>  <MolWeight> (17)
532.5612232

>  <Cat> (17)
S1042

>  <Name> (17)
Sunitinib Malate

>  <Synonyms> (17)
N/A

>  <Target> (17)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (17)
Malate

>  <CAS> (17)
341031-54-7

>  <URL> (17)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/07292009162D

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  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (18)
33

>  <Formula> (18)
C14H23Cl2N3O

>  <MolWeight> (18)
320.25792

>  <Cat> (18)
S1049

>  <Name> (18)
Y-27632 2HCl

>  <Synonyms> (18)
N/A

>  <Target> (18)
ROCK

>  <Form> (18)
Dihydrochloride

>  <CAS> (18)
129830-38-2

>  <URL> (18)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/07292009162D

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 10 12  1  0  0  0  0
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 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (19)
34

>  <Formula> (19)
C19H20N4O2S2

>  <MolWeight> (19)
400.5177

>  <Cat> (19)
S1052

>  <Name> (19)
Elesclomol (STA-4783)

>  <Synonyms> (19)
STA-4783

>  <Target> (19)
HSP

>  <Form> (19)
Free Base

>  <CAS> (19)
488832-69-5

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

$$$$
untitled.cdx
csChFnd80/07292009162D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (20)
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>  <Formula> (20)
C21H20N4O3

>  <MolWeight> (20)
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Entinostat (MS-275, SNDX-275)

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SNDX-275

>  <Target> (20)
HDAC 

>  <Form> (20)
Free Base

>  <CAS> (20)
209783-80-2

>  <URL> (20)
http://www.selleckchem.com/products/MS-275.html

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untitled.cdx
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>  <Mol_ID> (21)
36

>  <Formula> (21)
C32H29N5O2

>  <MolWeight> (21)
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S1055

>  <Name> (21)
Enzastaurin (LY317615)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
PKC 

>  <Form> (21)
Free Base

>  <CAS> (21)
170364-57-5

>  <URL> (21)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
1.cdx
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>  <Mol_ID> (22)
37

>  <Formula> (22)
C21H23N3O4S

>  <MolWeight> (22)
413.49002

>  <Cat> (22)
S1057

>  <Name> (22)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
Bcl-2 

>  <Form> (22)
Mesylate

>  <CAS> (22)
803712-79-0

>  <URL> (22)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
nutlin-3.cdx
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>  <Mol_ID> (23)
39

>  <Formula> (23)
C30H30Cl2N4O4

>  <MolWeight> (23)
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>  <Cat> (23)
S1061

>  <Name> (23)
Nutlin-3

>  <Synonyms> (23)
N/A

>  <Target> (23)
Mdm2

>  <Form> (23)
Free Base

>  <CAS> (23)
548472-68-0

>  <URL> (23)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (24)
40

>  <Formula> (24)
C28H30N6OS

>  <MolWeight> (24)
498.6424

>  <Cat> (24)
S1064

>  <Name> (24)
Masitinib (AB1010)

>  <Synonyms> (24)
N/A 

>  <Target> (24)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (24)
Free Base

>  <CAS> (24)
790299-79-5

>  <URL> (24)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (25)
41

>  <Formula> (25)
C23H27N7O3S2

>  <MolWeight> (25)
513.63558

>  <Cat> (25)
S1065

>  <Name> (25)
Pictilisib (GDC-0941)

>  <Synonyms> (25)
RG7321

>  <Target> (25)
PI3K 

>  <Form> (25)
Free Base

>  <CAS> (25)
957054-30-7

>  <URL> (25)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
NVP-AUY922 .cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (26)
43

>  <Formula> (26)
C26H31N3O5

>  <MolWeight> (26)
465.54144

>  <Cat> (26)
S1069

>  <Name> (26)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (26)
VER-52296

>  <Target> (26)
HSP

>  <Form> (26)
Free Base

>  <CAS> (26)
747412-49-3

>  <URL> (26)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (27)
44

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C19H21F2N7O2

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S1072

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ZSTK474

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N/A

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PI3K 

>  <Form> (27)
Free Base

>  <CAS> (27)
475110-96-4

>  <URL> (27)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (28)
45

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C19H12Cl2N2O2

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371.21678

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S1075

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SB 216763

>  <Synonyms> (28)
N/A

>  <Target> (28)
GSK-3 

>  <Form> (28)
Free Base

>  <CAS> (28)
280744-09-4

>  <URL> (28)
http://www.selleckchem.com/products/SB-216763.html

$$$$
1.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (29)
47

>  <Formula> (29)
C20H14FN3O

>  <MolWeight> (29)
331.3430632

>  <Cat> (29)
S1077

>  <Name> (29)
SB202190 (FHPI)

>  <Synonyms> (29)
N/A

>  <Target> (29)
p38 MAPK 

>  <Form> (29)
Free Base

>  <CAS> (29)
152121-30-7

>  <URL> (29)
http://www.selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/07292009162D

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>  <Mol_ID> (30)
48

>  <Formula> (30)
C25H23Cl2N5O

>  <MolWeight> (30)
480.38902

>  <Cat> (30)
S1078

>  <Name> (30)
MK-2206 dihydrochloride

>  <Synonyms> (30)
N/A

>  <Target> (30)
Akt

>  <Form> (30)
Dihydrochloride

>  <CAS> (30)
1032350-13-2

>  <URL> (30)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (31)
49

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C28H30ClN5O4S

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SU11274

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IGF-1R

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475488-23-4

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HDAC 

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Free Base

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783355-60-2

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VEGFR, c-Kit, Flt

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212141-51-0

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742112-33-0

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>  <Mol_ID> (40)
70

>  <Formula> (40)
C28H39N7O3

>  <MolWeight> (40)
521.65436

>  <Cat> (40)
S1109

>  <Name> (40)
BI 2536

>  <Synonyms> (40)
N/A

>  <Target> (40)
PLK

>  <Form> (40)
Free Base

>  <CAS> (40)
755038-02-9

>  <URL> (40)
http://www.selleckchem.com/products/BI-2536.html

$$$$
Everolimus.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (41)
74

>  <Formula> (41)
C53H83NO14

>  <MolWeight> (41)
958.22442

>  <Cat> (41)
S1120

>  <Name> (41)
Everolimus (RAD001)

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

>  <Target> (41)
mTOR

>  <Form> (41)
Free Base

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

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

$$$$
TW 37.cdx
csChFnd80/07292009162D

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877877-35-5

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>  <Target> (43)
HDAC 

>  <Form> (43)
Free Base

>  <CAS> (43)
726169-73-9

>  <URL> (43)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

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MLN8237 (Alisertib)

>  <Synonyms> (44)
Alisertib

>  <Target> (44)
Aurora Kinase

>  <Form> (44)
Free Base

>  <CAS> (44)
1028486-01-2

>  <URL> (44)
http://www.selleckchem.com/products/MLN8237.html

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>  <Formula> (45)
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Cabozantinib (XL184, BMS-907351)

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N/A

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VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (45)
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>  <CAS> (45)
849217-68-1

>  <URL> (45)
http://www.selleckchem.com/products/XL184.html

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>  <Mol_ID> (46)
81

>  <Formula> (46)
C19H23N7O2

>  <MolWeight> (46)
381.43162

>  <Cat> (46)
S1134

>  <Name> (46)
AT9283

>  <Synonyms> (46)
N/A

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

>  <Form> (46)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (47)
84

>  <Formula> (47)
C31H43N3O8

>  <MolWeight> (47)
585.68842

>  <Cat> (47)
S1141

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

>  <Synonyms> (47)
N/A 

>  <Target> (47)
HSP

>  <Form> (47)
Free Base

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

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

$$$$
17-DMAG.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (48)
86

>  <Formula> (48)
C32H49ClN4O8

>  <MolWeight> (48)
653.20646

>  <Cat> (48)
S1142

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

>  <Synonyms> (48)
NSC 707545 

>  <Target> (48)
HSP

>  <Form> (48)
Hydrochloride

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

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

$$$$
untitled.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (49)
89

>  <Formula> (49)
C17H24N4O2S2

>  <MolWeight> (49)
380.52806

>  <Cat> (49)
S1145

>  <Name> (49)
SNS-032 (BMS-387032)

>  <Synonyms> (49)
BMS-387032

>  <Target> (49)
CDK 

>  <Form> (49)
Free Base

>  <CAS> (49)
345627-80-7

>  <URL> (49)
http://www.selleckchem.com/products/SNS-032.html

$$$$
Docetaxel.cdx
csChFnd80/07292009162D

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Docetaxel (Taxotere)

>  <Synonyms> (50)
N/A 

>  <Target> (50)
Microtubule Associated

>  <Form> (50)
Free Base

>  <CAS> (50)
114977-28-5

>  <URL> (50)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (51)
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>  <Synonyms> (51)
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>  <Target> (51)
Microtubule Associated

>  <Form> (51)
Free Base

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

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

$$$$
Capecitabine.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (52)
96

>  <Formula> (52)
C15H22FN3O6

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

>  <Name> (52)
Capecitabine (Xeloda)

>  <Synonyms> (52)
Captabin 

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
Free Base

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

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

$$$$
untitled.cdx
csChFnd80/07292009162D

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102

>  <Formula> (53)
C21H20N4

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328.4103

>  <Cat> (53)
S1172

>  <Name> (53)
JNJ 26854165 (Serdemetan)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
p53 

>  <Form> (53)
Free Base

>  <CAS> (53)
881202-45-5

>  <URL> (53)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$
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>  <Mol_ID> (54)
107

>  <Formula> (54)
C21H15ClF4N4O3

>  <MolWeight> (54)
482.8154128

>  <Cat> (54)
S1178

>  <Name> (54)
Regorafenib (BAY 73-4506)

>  <Synonyms> (54)
BAY 73-4506

>  <Target> (54)
c-Kit, Raf, VEGFR

>  <Form> (54)
Free Base

>  <CAS> (54)
755037-03-7

>  <URL> (54)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
ENMD-2076.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (55)
110

>  <Formula> (55)
C21H25N7

>  <MolWeight> (55)
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>  <Cat> (55)
S1181

>  <Name> (55)
ENMD-2076

>  <Synonyms> (55)
N/A 

>  <Target> (55)
Flt, Aurora Kinase, VEGFR

>  <Form> (55)
Tartaric Acid 

>  <CAS> (55)
934353-76-1

>  <URL> (55)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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>  <Mol_ID> (56)
112

>  <Formula> (56)
C37H48N6O5S2

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720.94422

>  <Cat> (56)
S1185

>  <Name> (56)
Ritonavir

>  <Synonyms> (56)
Norvir, Norvir Softgel

>  <Target> (56)
HIV Protease

>  <Form> (56)
Free Base

>  <CAS> (56)
155213-67-5

>  <URL> (56)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
BIBR1532.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (57)
114

>  <Formula> (57)
C21H17NO3

>  <MolWeight> (57)
331.36458

>  <Cat> (57)
S1186

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BIBR1532

>  <Synonyms> (57)
N/A

>  <Target> (57)
Telomerase

>  <Form> (57)
Free Base

>  <CAS> (57)
321674-73-1

>  <URL> (57)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Fulvestrant.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (58)
118

>  <Formula> (58)
C32H47F5O3S

>  <MolWeight> (58)
606.770796

>  <Cat> (58)
S1191

>  <Name> (58)
Fulvestrant (Faslodex)

>  <Synonyms> (58)
N/A 

>  <Target> (58)
Estrogen/progestogen Receptor

>  <Form> (58)
Free Base

>  <CAS> (58)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (59)
119

>  <Formula> (59)
C21H22N4O6S

>  <MolWeight> (59)
458.48758

>  <Cat> (59)
S1192

>  <Name> (59)
Raltitrexed (Tomudex)

>  <Synonyms> (59)
N/A 

>  <Target> (59)
DNA/RNA Synthesis

>  <Form> (59)
Free Base

>  <CAS> (59)
112887-68-0

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

$$$$
Cladribine.cdx
csChFnd80/07292009162D

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    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (60)
122

>  <Formula> (60)
C10H12ClN5O3

>  <MolWeight> (60)
285.68698

>  <Cat> (60)
S1199

>  <Name> (60)
Cladribine

>  <Synonyms> (60)
Leustatin

>  <Target> (60)
DNA/RNA Synthesis

>  <Form> (60)
Free Base

>  <CAS> (60)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/07292009162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (61)
123

>  <Formula> (61)
C8H12N4O4

>  <MolWeight> (61)
228.20528

>  <Cat> (61)
S1200

>  <Name> (61)
Decitabine

>  <Synonyms> (61)
Dacogen

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

>  <CAS> (61)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/07292009162D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (62)
124

>  <Formula> (62)
C27H30F6N2O2

>  <MolWeight> (62)
528.5297192

>  <Cat> (62)
S1202

>  <Name> (62)
Dutasteride

>  <Synonyms> (62)
Avodart

>  <Target> (62)
5-alpha Reductase

>  <Form> (62)
Free Base

>  <CAS> (62)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/07292009162D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
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 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
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 22 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (63)
126

>  <Formula> (63)
C27H30ClNO11

>  <MolWeight> (63)
579.9802

>  <Cat> (63)
S1208

>  <Name> (63)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (63)
N/A 

>  <Target> (63)
Topoisomerase

>  <Form> (63)
Hydrochloride

>  <CAS> (63)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/07292009162D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (64)
127

>  <Formula> (64)
C4H3FN2O2

>  <MolWeight> (64)
130.0772232

>  <Cat> (64)
S1209

>  <Name> (64)
Adrucil (Fluorouracil)

>  <Synonyms> (64)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (64)
DNA/RNA Synthesis

>  <Form> (64)
Free Base

>  <CAS> (64)
51-21-8

>  <URL> (64)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/07292009162D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  2  0  0  0  0
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M  END
>  <Mol_ID> (65)
128

>  <Formula> (65)
C20H22N8O5

>  <MolWeight> (65)
454.43928

>  <Cat> (65)
S1210

>  <Name> (65)
Abitrexate (Methotrexate)

>  <Synonyms> (65)
Methotrexate, Rheumatrex, Trexall

>  <Target> (65)
DHFR

>  <Form> (65)
Free Base

>  <CAS> (65)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/07292009162D

 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
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M  END
>  <Mol_ID> (66)
129

>  <Formula> (66)
C16H22Cl3N3O2

>  <MolWeight> (66)
394.72378

>  <Cat> (66)
S1212

>  <Name> (66)
Bendamustine HCL 

>  <Synonyms> (66)
Ribomustin, Treanda, SDX-105

>  <Target> (66)
DNA/RNA Synthesis

>  <Form> (66)
Hydrochloride

>  <CAS> (66)
3543-75-7

>  <URL> (66)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/07292009162D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  6  0  0  0
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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (67)
130

>  <Formula> (67)
C11H15N5O5

>  <MolWeight> (67)
297.2673

>  <Cat> (67)
S1213

>  <Name> (67)
Nelarabine (Arranon)

>  <Synonyms> (67)
Arranon

>  <Target> (67)
DNA/RNA Synthesis 

>  <Form> (67)
Free Base

>  <CAS> (67)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (68)
131

>  <Formula> (68)
C10H11ClFN5O3

>  <MolWeight> (68)
303.6774432

>  <Cat> (68)
S1218

>  <Name> (68)
Clofarabine

>  <Synonyms> (68)
Clolar, Evoltra

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Free Base

>  <CAS> (68)
123318-82-1

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

$$$$
OSI-930.cdx
csChFnd80/07292009162D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (69)
132

>  <Formula> (69)
C22H16F3N3O2S

>  <MolWeight> (69)
443.4415496

>  <Cat> (69)
S1220

>  <Name> (69)
OSI-930

>  <Synonyms> (69)
N/A

>  <Target> (69)
c-Kit, VEGFR

>  <Form> (69)
Free Base

>  <CAS> (69)
728033-96-3

>  <URL> (69)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (70)
134

>  <Formula> (70)
C27H30ClNO11

>  <MolWeight> (70)
579.9802

>  <Cat> (70)
S1223

>  <Name> (70)
Epirubicin Hydrochloride

>  <Synonyms> (70)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (70)
Topoisomerase 

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
56390-09-1

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

$$$$
Etoposide.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (71)
135

>  <Formula> (71)
C29H32O13

>  <MolWeight> (71)
588.55658

>  <Cat> (71)
S1225

>  <Name> (71)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (71)
Vepesid 

>  <Target> (71)
Topoisomerase

>  <Form> (71)
Free Base

>  <CAS> (71)
33419-42-0

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (72)
138

>  <Formula> (72)
C10H13FN5O7P

>  <MolWeight> (72)
365.2116842

>  <Cat> (72)
S1229

>  <Name> (72)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (72)
N/A 

>  <Target> (72)
DNA/RNA Synthesis

>  <Form> (72)
Phosphate

>  <CAS> (72)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (73)
139

>  <Formula> (73)
C23H24ClN3O5

>  <MolWeight> (73)
457.90676

>  <Cat> (73)
S1231

>  <Name> (73)
Topotecan HCl

>  <Synonyms> (73)
Hycamtin, NSC 609699

>  <Target> (73)
Topoisomerase 

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (74)
140

>  <Formula> (74)
C19H26O3

>  <MolWeight> (74)
302.40794

>  <Cat> (74)
S1233

>  <Name> (74)
2-Methoxyestradiol

>  <Synonyms> (74)
2-ME2

>  <Target> (74)
HIF

>  <Form> (74)
Free Base

>  <CAS> (74)
362-07-2

>  <URL> (74)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (75)
142

>  <Formula> (75)
C6H6N6O2

>  <MolWeight> (75)
194.15084

>  <Cat> (75)
S1237

>  <Name> (75)
Temozolomide

>  <Synonyms> (75)
Methazolastone, Temodar, Temodal

>  <Target> (75)
DNA/RNA Synthesis

>  <Form> (75)
Free Base

>  <CAS> (75)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/07292009162D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
144

>  <Formula> (76)
C23H21N5O3S

>  <MolWeight> (76)
447.50954

>  <Cat> (76)
S1244

>  <Name> (76)
Amuvatinib (MP-470)

>  <Synonyms> (76)
N/A 

>  <Target> (76)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (76)
Free Base

>  <CAS> (76)
850879-09-3

>  <URL> (76)
http://www.selleckchem.com/products/MP-470.html

$$$$
JNJ-7706621.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (77)
146

>  <Formula> (77)
C15H12F2N6O3S

>  <MolWeight> (77)
394.3559864

>  <Cat> (77)
S1249

>  <Name> (77)
JNJ-7706621

>  <Synonyms> (77)
N/A 

>  <Target> (77)
CDK, Aurora Kinase

>  <Form> (77)
Free Base

>  <CAS> (77)
443797-96-4

>  <URL> (77)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
PD173074.cdx
csChFnd80/07292009162D

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C28H41N7O3

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N/A

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FGFR, VEGFR

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Free Base

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219580-11-7

>  <URL> (78)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
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C24H29N7O5

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S1266

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WYE-354

>  <Synonyms> (79)
N/A

>  <Target> (79)
mTOR 

>  <Form> (79)
Free Base

>  <CAS> (79)
1062169-56-5

>  <URL> (79)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Adapalene.cdx
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>  <Mol_ID> (80)
160

>  <Formula> (80)
C28H28O3

>  <MolWeight> (80)
412.52012

>  <Cat> (80)
S1276

>  <Name> (80)
Adapalene

>  <Synonyms> (80)
Differin

>  <Target> (80)
Retinoid Receptor

>  <Form> (80)
Free Base

>  <CAS> (80)
106685-40-9

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

$$$$
Celastrol.cdx
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (81)
169

>  <Formula> (81)
C29H38O4

>  <MolWeight> (81)
450.60962

>  <Cat> (81)
S1290

>  <Name> (81)
Celastrol

>  <Synonyms> (81)
N/A

>  <Target> (81)
Proteasome

>  <Form> (81)
Free Base

>  <CAS> (81)
34157-83-0

>  <URL> (81)
http://www.selleckchem.com/products/Celastrol.html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/07292009162D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  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
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    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
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9843    4.0760    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
  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
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  8 15  2  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  8  1  0  0  0  0
M  END
>  <Mol_ID> (82)
174

>  <Formula> (82)
C17H22ClNO

>  <MolWeight> (82)
291.81568

>  <Cat> (82)
S1866

>  <Name> (82)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (82)
Dimedrol

>  <Target> (82)
Histamine Receptor

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
147-24-0 

>  <URL> (82)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Hydroxyurea.cdx
csChFnd80/07292009162D

  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> (83)
185

>  <Formula> (83)
CH4N2O2

>  <MolWeight> (83)
76.05466

>  <Cat> (83)
S1896

>  <Name> (83)
Hydroxyurea (Cytodrox)

>  <Synonyms> (83)
Hydrea, Biosupressin

>  <Target> (83)
DNA/RNA Synthesis

>  <Form> (83)
Free Base

>  <CAS> (83)
127-07-1

>  <URL> (83)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/07292009162D

 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> (84)
190

>  <Formula> (84)
C14H10Cl2NNaO2

>  <MolWeight> (84)
318.13047

>  <Cat> (84)
S1903

>  <Name> (84)
Diclofenac Sodium

>  <Synonyms> (84)
GP 45840

>  <Target> (84)
COX

>  <Form> (84)
Sodium Salt 

>  <CAS> (84)
15307-79-6

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/07292009162D

 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> (85)
191

>  <Formula> (85)
C6H9N3O3

>  <MolWeight> (85)
171.15396

>  <Cat> (85)
S1907

>  <Name> (85)
Metronidazole (Flagyl)

>  <Synonyms> (85)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (85)
DNA/RNA Synthesis

>  <Form> (85)
Free Base

>  <CAS> (85)
443-48-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/07292009162D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (86)
193

>  <Formula> (86)
C24H25FNNaO4

>  <MolWeight> (86)
433.4477732

>  <Cat> (86)
S1909

>  <Name> (86)
Fluvastatin sodium (Lescol)

>  <Synonyms> (86)
Vastin

>  <Target> (86)
HMG-CoA Reductase

>  <Form> (86)
Sodium

>  <CAS> (86)
93957-55-2

>  <URL> (86)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Epothilone A.cdx
csChFnd80/07292009162D

 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
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    3.9491   10.9758    0.0000 C   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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    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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C26H39NO6S

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Epothilone A

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Microtubule Associated

>  <Form> (87)
Free Base

>  <CAS> (87)
152044-53-6

>  <URL> (87)
http://www.selleckchem.com/products/Epothilone-A.html

$$$$
Streptozocin.cdx
csChFnd80/07292009162D

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DNA alkylator

>  <Form> (88)
Free Base

>  <CAS> (88)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/07292009162D

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C15H20O2

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Costunolide

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N/A

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Telomerase

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Free Base

>  <CAS> (89)
553-21-9

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

$$$$
Ginkgolide B.cdx
csChFnd80/07292009162D

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225

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C20H24O10

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424.39856

>  <Cat> (90)
S1343

>  <Name> (90)
Ginkgolide B

>  <Synonyms> (90)
BN 52021 

>  <Target> (90)
PAFR

>  <Form> (90)
Free Base

>  <CAS> (90)
15291-77-7

>  <URL> (90)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
mgcd265.cdx
csChFnd80/07292009162D

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875337-44-3

>  <URL> (91)
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$$$$
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>  <Mol_ID> (92)
232

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C21H24NNaO8S

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473.47193

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S1362

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Rigosertib (ON-01910)

>  <Synonyms> (92)
ON-01910

>  <Target> (92)
PLK

>  <Form> (92)
Sodium Salt

>  <CAS> (92)
1225497-78-8

>  <URL> (92)
http://www.selleckchem.com/products/ON-01910.html

$$$$
EpothiloneB.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (93)
234

>  <Formula> (93)
C27H41NO6S

>  <MolWeight> (93)
507.68254

>  <Cat> (93)
S1364

>  <Name> (93)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (93)
N/A 

>  <Target> (93)
Microtubule Associated

>  <Form> (93)
Free Base

>  <CAS> (93)
152044-54-7

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

$$$$
Acitretin.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (94)
238

>  <Formula> (94)
C21H26O3

>  <MolWeight> (94)
326.42934

>  <Cat> (94)
S1368

>  <Name> (94)
Acitretin

>  <Synonyms> (94)
Etretin, RO 10-1670

>  <Target> (94)
Retinoid Receptor

>  <Form> (94)
Free Base

>  <CAS> (94)
55079-83-9

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (95)
245

>  <Formula> (95)
C21H25N5O8S2

>  <MolWeight> (95)
539.5819

>  <Cat> (95)
S1386

>  <Name> (95)
Nafamostat mesylate

>  <Synonyms> (95)
Futhan, FUT-175

>  <Target> (95)
Proteasome

>  <Form> (95)
Dimesylate

>  <CAS> (95)
82956-11-4

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

$$$$
resveratrol.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (96)
251

>  <Formula> (96)
C14H12O3

>  <MolWeight> (96)
228.24328

>  <Cat> (96)
S1396

>  <Name> (96)
Resveratrol

>  <Synonyms> (96)
N/A

>  <Target> (96)
Sirtuin

>  <Form> (96)
Free Base

>  <CAS> (96)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (97)
255

>  <Formula> (97)
C20H19BrN4O3

>  <MolWeight> (97)
443.29386

>  <Cat> (97)
S1130

>  <Name> (97)
YM155 (Sepantronium Bromide)

>  <Synonyms> (97)
N/A

>  <Target> (97)
Survivin

>  <Form> (97)
Bromide

>  <CAS> (97)
781661-94-7

>  <URL> (97)
http://www.selleckchem.com/products/YM155.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (98)
263

>  <Formula> (98)
C5H10ClNO3

>  <MolWeight> (98)
167.5908

>  <Cat> (98)
S2553

>  <Name> (98)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (98)
Levulan, ALA

>  <Target> (98)
Others

>  <Form> (98)
Hydrochloride

>  <CAS> (98)
1297222

>  <URL> (98)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (99)
264

>  <Formula> (99)
C11H14ClNO3

>  <MolWeight> (99)
243.68676

>  <Cat> (99)
S1422

>  <Name> (99)
Droxinostat

>  <Synonyms> (99)
N/A

>  <Target> (99)
HDAC 

>  <Form> (99)
Free Base

>  <CAS> (99)
99873-43-5

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

$$$$
Sildenafil citrate.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (100)
269

>  <Formula> (100)
C28H38N6O11S

>  <MolWeight> (100)
666.69992

>  <Cat> (100)
S1431

>  <Name> (100)
Sildenafil citrate

>  <Synonyms> (100)
Viagra, Revatio 

>  <Target> (100)
PDE

>  <Form> (100)
Citrate

>  <CAS> (100)
171599-83-0

>  <URL> (100)
http://www.selleckchem.com/products/Sildenafil-citrate.html

$$$$
Zileuton.cdx
csChFnd80/07292009162D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (101)
276

>  <Formula> (101)
C11H12N2O2S

>  <MolWeight> (101)
236.29018

>  <Cat> (101)
S1443

>  <Name> (101)
Zileuton

>  <Synonyms> (101)
ZYFLO

>  <Target> (101)
Lipoxygenase

>  <Form> (101)
Free Base

>  <CAS> (101)
111406-87-2

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (102)
279

>  <Formula> (102)
C31H31ClFN7O2

>  <MolWeight> (102)
588.0749432

>  <Cat> (102)
S1451

>  <Name> (102)
Aurora A Inhibitor I

>  <Synonyms> (102)
N/A

>  <Target> (102)
Aurora Kinase

>  <Form> (102)
Free Base

>  <CAS> (102)
1158838-45-9

>  <URL> (102)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (103)
280

>  <Formula> (103)
C30H33ClN4O2

>  <MolWeight> (103)
517.06162

>  <Cat> (103)
S1452

>  <Name> (103)
Ispinesib (SB-715992)

>  <Synonyms> (103)
N/A 

>  <Target> (103)
Kinesin

>  <Form> (103)
Free Base

>  <CAS> (103)
336113-53-2

>  <URL> (103)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (104)
282

>  <Formula> (104)
C28H35N7O2

>  <MolWeight> (104)
501.6232

>  <Cat> (104)
S1454

>  <Name> (104)
PHA-680632

>  <Synonyms> (104)
N/A

>  <Target> (104)
Aurora Kinase

>  <Form> (104)
Free Base

>  <CAS> (104)
398493-79-3

>  <URL> (104)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
sp600125.cdx
csChFnd80/07292009162D

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SP600125

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JNK

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Free Base

>  <CAS> (105)
129-56-6

>  <URL> (105)
http://www.selleckchem.com/products/SP600125.html

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csChFnd80/07292009162D

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C19H16N2O5

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Roxadustat (FG-4592)

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N/A 

>  <Target> (106)
HIF

>  <Form> (106)
Free Base

>  <CAS> (106)
808118-40-3

>  <URL> (106)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/07292009162D

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>  <Mol_ID> (107)
288

>  <Formula> (107)
C27H44O3

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416.63646

>  <Cat> (107)
S1466

>  <Name> (107)
Calcitriol (Rocaltrol)

>  <Synonyms> (107)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (107)
Others

>  <Form> (107)
Free Base

>  <CAS> (107)
32222-06-3

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

$$$$
TSU-68 (SU6668).cdx
csChFnd80/07292009162D

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293

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C18H18N2O3

>  <MolWeight> (108)
310.34712

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S1470

>  <Name> (108)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (108)
NSC 702827

>  <Target> (108)
VEGFR, PDGFR , FGFR 

>  <Form> (108)
Free Base

>  <CAS> (108)
252916-29-3

>  <URL> (108)
http://www.selleckchem.com/products/TSU-68(SU6668).html

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AEE-788.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (109)
304

>  <Formula> (109)
C27H32N6

>  <MolWeight> (109)
440.58318

>  <Cat> (109)
S1486

>  <Name> (109)
AEE788 (NVP-AEE788)

>  <Synonyms> (109)
N/A 

>  <Target> (109)
EGFR, Flt, VEGFR, HER2

>  <Form> (109)
Free Base

>  <CAS> (109)
497839-62-0

>  <URL> (109)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
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    8.0441    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    5.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.0408    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (110)
305

>  <Formula> (110)
C19H31N5O2

>  <MolWeight> (110)
361.48174

>  <Cat> (110)
S1487

>  <Name> (110)
PHA-793887

>  <Synonyms> (110)
N/A

>  <Target> (110)
CDK

>  <Form> (110)
Free Base

>  <CAS> (110)
718630-59-2

>  <URL> (110)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Fludarabine.cdx
csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (111)
309

>  <Formula> (111)
C10H12FN5O4

>  <MolWeight> (111)
285.2317832

>  <Cat> (111)
S1491

>  <Name> (111)
Fludarabine (Fludara)

>  <Synonyms> (111)
F-ara-A, NSC 118218 

>  <Target> (111)
STAT, DNA/RNA Synthesis

>  <Form> (111)
Free Base

>  <CAS> (111)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/07292009162D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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
M  END
>  <Mol_ID> (112)
311

>  <Formula> (112)
C23H31NO7

>  <MolWeight> (112)
433.49474

>  <Cat> (112)
S1501

>  <Name> (112)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (112)
CellCept, RS 61443, TM-MMF

>  <Target> (112)
Dehydrogenase

>  <Form> (112)
Free Base

>  <CAS> (112)
128794-94-5

>  <URL> (112)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/07292009162D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1783    8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  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  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  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
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3 20  2  0  0  0  0
  5 21  1  6  0  0  0
  7 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (113)
314

>  <Formula> (113)
C22H19N3O4

>  <MolWeight> (113)
389.40396

>  <Cat> (113)
S1512

>  <Name> (113)
Tadalafil (Cialis)

>  <Synonyms> (113)
IC 351

>  <Target> (113)
PDE

>  <Form> (113)
Free Base

>  <CAS> (113)
171596-29-5

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

$$$$
SB 939.cdx
csChFnd80/07292009162D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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914913-88-5

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844442-38-2

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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 18 13  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (123)
347

>  <Formula> (123)
C13H11N3O4

>  <MolWeight> (123)
273.24414

>  <Cat> (123)
S1567

>  <Name> (123)
Pomalidomide

>  <Synonyms> (123)
CC-4047

>  <Target> (123)
TNF-alpha, COX

>  <Form> (123)
Free Base

>  <CAS> (123)
19171-19-8

>  <URL> (123)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
BS-181.cdx
csChFnd80/07292009162D

 29 30  0  0  0  0  0  0  0  0999 V2000
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   10.8741   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    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  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 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> (124)
351

>  <Formula> (124)
C22H33ClN6

>  <MolWeight> (124)
416.99062

>  <Cat> (124)
S1572

>  <Name> (124)
BS-181 HCl

>  <Synonyms> (124)
N/A

>  <Target> (124)
CDK 

>  <Form> (124)
Hydrochloride

>  <CAS> (124)
1397219-81-6

>  <URL> (124)
http://www.selleckchem.com/products/BS-181.html

$$$$

csChFnd80/07292009162D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 11  1  0  0  0  0
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 13 18  1  0  0  0  0
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 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (125)
360

>  <Formula> (125)
C27H30Cl2F2N6O

>  <MolWeight> (125)
563.4695064

>  <Cat> (125)
S2686

>  <Name> (125)
NVP-BSK805 2HCl

>  <Synonyms> (125)
N/A

>  <Target> (125)
JAK

>  <Form> (125)
HCl

>  <CAS> (125)
1092499-93-8 (free base)

>  <URL> (125)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/07292009162D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
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 14 21  2  0  0  0  0
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M  END
>  <Mol_ID> (126)
373

>  <Formula> (126)
C21H26O5

>  <MolWeight> (126)
358.42814

>  <Cat> (126)
S1622

>  <Name> (126)
Prednisone (Adasone)

>  <Synonyms> (126)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (126)
Glucocorticoid Receptor

>  <Form> (126)
Free Base

>  <CAS> (126)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/07292009162D

 11 10  0  0  0  0  0  0  0  0999 V2000
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  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (127)
374

>  <Formula> (127)
C5H9NO3S

>  <MolWeight> (127)
163.19486

>  <Cat> (127)
S1623

>  <Name> (127)
Acetylcysteine

>  <Synonyms> (127)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (127)
AChR

>  <Form> (127)
Free Base

>  <CAS> (127)
616-91-1

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

$$$$
ALLI (orlistat).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (128)
379

>  <Formula> (128)
C29H53NO5

>  <MolWeight> (128)
495.73482

>  <Cat> (128)
S1629

>  <Name> (128)
Orlistat (Alli, Xenical)

>  <Synonyms> (128)
Tetrahydrolipstatin

>  <Target> (128)
Lipase

>  <Form> (128)
Free Base

>  <CAS> (128)
96829-58-2

>  <URL> (128)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (129)
388

>  <Formula> (129)
C16H14O3

>  <MolWeight> (129)
254.28056

>  <Cat> (129)
S1645

>  <Name> (129)
Ketoprofen (Actron)

>  <Synonyms> (129)
Orudis, Oruvail 

>  <Target> (129)
COX

>  <Form> (129)
Free Base

>  <CAS> (129)
22071-15-4

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

$$$$
Artemisinin.cdx
csChFnd80/07292009162D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (130)
390

>  <Formula> (130)
C15H22O5

>  <MolWeight> (130)
282.33218

>  <Cat> (130)
S1282

>  <Name> (130)
Artemisinin

>  <Synonyms> (130)
Qinghaosu

>  <Target> (130)
Antifection

>  <Form> (130)
Free Base

>  <CAS> (130)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (131)
391

>  <Formula> (131)
C19H28O8

>  <MolWeight> (131)
384.42082

>  <Cat> (131)
S2265

>  <Name> (131)
Artesunate

>  <Synonyms> (131)
N/A

>  <Target> (131)
STAT

>  <Form> (131)
Free Base

>  <CAS> (131)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/07292009162D

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M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (132)
392

>  <Formula> (132)
C32H34O10

>  <MolWeight> (132)
578.60636

>  <Cat> (132)
S2812

>  <Name> (132)
AT101

>  <Synonyms> (132)
N/A

>  <Target> (132)
Bcl-2

>  <Form> (132)
Free Base

>  <CAS> (132)
866541-93-7

>  <URL> (132)
http://www.selleckchem.com/products/at101.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/07292009162D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    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
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9161    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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (133)
409

>  <Formula> (133)
C10H20N2S4

>  <MolWeight> (133)
296.5392

>  <Cat> (133)
S1680

>  <Name> (133)
Disulfiram (Antabuse)

>  <Synonyms> (133)
Antabuse, Antabus

>  <Target> (133)
Dehydrogenase

>  <Form> (133)
Free Base

>  <CAS> (133)
97-77-8

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/07292009162D

 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
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    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
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    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
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  4  5  1  0  0  0  0
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  2 11  2  0  0  0  0
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  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (134)
416

>  <Formula> (134)
C6H14O6S2

>  <MolWeight> (134)
246.30176

>  <Cat> (134)
S1692

>  <Name> (134)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (134)
Myleran, Busulfex

>  <Target> (134)
NULL

>  <Form> (134)
Free Base

>  <CAS> (134)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/07292009162D

 18 19  0  0  0  0  0  0  0  0999 V2000
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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 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> (135)
417

>  <Formula> (135)
C9H11F2N3O4

>  <MolWeight> (135)
263.1981464

>  <Cat> (135)
S1714

>  <Name> (135)
Gemcitabine (Gemzar)

>  <Synonyms> (135)
Gemzar

>  <Target> (135)
Autophagy,DNA/RNA Synthesis

>  <Form> (135)
Free Base

>  <CAS> (135)
95058-81-4 

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/07292009162D

 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
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  2 11  2  0  0  0  0
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 13 16  1  0  0  0  0
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 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> (136)
422

>  <Formula> (136)
C16H31NaO4

>  <MolWeight> (136)
310.40471

>  <Cat> (136)
S1703

>  <Name> (136)
Divalproex sodium

>  <Synonyms> (136)
Depakote, Epival

>  <Target> (136)
HDAC

>  <Form> (136)
Sodium Salt

>  <CAS> (136)
76584-70-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/07292009162D

 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
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 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> (137)
426

>  <Formula> (137)
C21H15N3O4

>  <MolWeight> (137)
373.3615

>  <Cat> (137)
S1712

>  <Name> (137)
Deferasirox (Exjade)

>  <Synonyms> (137)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (137)
P450 (e.g. CYP17)

>  <Form> (137)
Free Base

>  <CAS> (137)
201530-41-8

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

$$$$
DCC-2036.cdx
csChFnd80/07292009162D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 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
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 30  1  0  0  0  0
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 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 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 35  1  0  0  0  0
M  END
>  <Mol_ID> (138)
427

>  <Formula> (138)
C30H28FN7O3

>  <MolWeight> (138)
553.5868232

>  <Cat> (138)
S2634

>  <Name> (138)
DCC-2036 (Rebastinib)

>  <Synonyms> (138)
N/A 

>  <Target> (138)
Bcr-Abl

>  <Form> (138)
Free Base

>  <CAS> (138)
1020172-07-9

>  <URL> (138)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/07292009162D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    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  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 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (139)
433

>  <Formula> (139)
C9H7N7O2S

>  <MolWeight> (139)
277.26258

>  <Cat> (139)
S1721

>  <Name> (139)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (139)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (139)
Rho

>  <Form> (139)
Free Base

>  <CAS> (139)
446-86-6

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/07292009162D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  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> (140)
439

>  <Formula> (140)
C14H13N3O4S2

>  <MolWeight> (140)
351.40072

>  <Cat> (140)
S1734

>  <Name> (140)
Meloxicam (Mobic)

>  <Synonyms> (140)
Metacam, Parocin 

>  <Target> (140)
COX

>  <Form> (140)
Free Base

>  <CAS> (140)
71125-38-7

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/07292009162D

 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
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    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
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   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   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
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    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
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 18 21  1  0  0  0  0
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 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (141)
448

>  <Formula> (141)
C50H46CaF2N2O8

>  <MolWeight> (141)
880.9836464

>  <Cat> (141)
S1759

>  <Name> (141)
Pitavastatin calcium (Livalo)

>  <Synonyms> (141)
Livalo

>  <Target> (141)
HMG-CoA Reductase

>  <Form> (141)
Calcium salt

>  <CAS> (141)
147526-32-7

>  <URL> (141)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/07292009162D

 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> (142)
455

>  <Formula> (142)
C5H5N5S

>  <MolWeight> (142)
167.1917

>  <Cat> (142)
S1774

>  <Name> (142)
Thioguanine

>  <Synonyms> (142)
6-Thioguanine

>  <Target> (142)
Others

>  <Form> (142)
Free Base

>  <CAS> (142)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/07292009162D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (143)
458

>  <Formula> (143)
C10H11F3N2O5

>  <MolWeight> (143)
296.1999496

>  <Cat> (143)
S1778

>  <Name> (143)
Trifluridine (Viroptic)

>  <Synonyms> (143)
Viroptic, Trifluorothymidine

>  <Target> (143)
NULL

>  <Form> (143)
Free Base

>  <CAS> (143)
70-00-8

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/07292009162D

 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
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    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (144)
463

>  <Formula> (144)
C25H38O5

>  <MolWeight> (144)
418.56622

>  <Cat> (144)
S1792

>  <Name> (144)
Simvastatin (Zocor)

>  <Synonyms> (144)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (144)
HMG-CoA Reductase

>  <Form> (144)
Free Base

>  <CAS> (144)
79902-63-9

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/07292009162D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    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
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (145)
464

>  <Formula> (145)
C23H32N2O5

>  <MolWeight> (145)
416.51058

>  <Cat> (145)
S1793

>  <Name> (145)
Ramipril (Altace)

>  <Synonyms> (145)
Tritace

>  <Target> (145)
RAAS

>  <Form> (145)
Free Base

>  <CAS> (145)
87333-19-5

>  <URL> (145)
http://www.selleckchem.com/products/Ramipril(Altace).html

$$$$
Amiloride hydrochloride.cdx
csChFnd80/07292009162D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  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
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    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
  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  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (146)
471

>  <Formula> (146)
C6H9Cl2N7O

>  <MolWeight> (146)
266.08796

>  <Cat> (146)
S1811

>  <Name> (146)
Amiloride HCl

>  <Synonyms> (146)
N/A

>  <Target> (146)
Sodium Channel,Calcium Channel

>  <Form> (146)
Hydrochloride

>  <CAS> (146)
2016-88-8

>  <URL> (146)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CEENU (lomustine).cdx
csChFnd80/07292009162D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (147)
476

>  <Formula> (147)
C9H16ClN3O2

>  <MolWeight> (147)
233.69524

>  <Cat> (147)
S1840

>  <Name> (147)
Lomustine (CeeNU)

>  <Synonyms> (147)
CCNU 

>  <Target> (147)
DNA/RNA Synthesis

>  <Form> (147)
Free Base

>  <CAS> (147)
13010-47-4

>  <URL> (147)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
Methylthiouracil.cdx
csChFnd80/07292009162D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (148)
481

>  <Formula> (148)
C5H6N2OS

>  <MolWeight> (148)
142.17894

>  <Cat> (148)
S3138

>  <Name> (148)
Methylthiouracil

>  <Synonyms> (148)
N/A

>  <Target> (148)
Others

>  <Form> (148)
Free Base

>  <CAS> (148)
20547

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292009162D

 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
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    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> (149)
492

>  <Formula> (149)
C32H37NO8

>  <MolWeight> (149)
563.63808

>  <Cat> (149)
S1972

>  <Name> (149)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (149)
Istubal

>  <Target> (149)
Estrogen/progestogen Receptor

>  <Form> (149)
Citrate

>  <CAS> (149)
54965-24-1

>  <URL> (149)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Tangeretin.cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (150)
507

>  <Formula> (150)
C20H20O7

>  <MolWeight> (150)
372.3686

>  <Cat> (150)
S2363

>  <Name> (150)
Tangeretin (Tangeritin)

>  <Synonyms> (150)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (150)
ROS

>  <Form> (150)
Free Base

>  <CAS> (150)
481-53-8

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

$$$$
Tanshinone IIA.cdx
csChFnd80/07292009162D

 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
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    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
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    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
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (151)
509

>  <Formula> (151)
C19H18O3

>  <MolWeight> (151)
294.34442

>  <Cat> (151)
S2365

>  <Name> (151)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (151)
Tanshinone B, Tanshinone II

>  <Target> (151)
Lipase

>  <Form> (151)
Free Base

>  <CAS> (151)
568-72-9

>  <URL> (151)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/07292009162D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
517

>  <Formula> (152)
C21H22O9

>  <MolWeight> (152)
418.39398

>  <Cat> (152)
S2375

>  <Name> (152)
Aloin (Barbaloin)

>  <Synonyms> (152)
Barbaloin

>  <Target> (152)
Tyrosinase

>  <Form> (152)
Free Base

>  <CAS> (152)
1415-73-2 

>  <URL> (152)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Dioscin.cdx
csChFnd80/07292009162D

 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> (153)
521

>  <Formula> (153)
C45H72O16

>  <MolWeight> (153)
869.04358

>  <Cat> (153)
S2379

>  <Name> (153)
Dioscin (Collettiside III)

>  <Synonyms> (153)
Collettiside III, CCRIS 4123 

>  <Target> (153)
Others

>  <Form> (153)
Free Base

>  <CAS> (153)
19057-60-4 

>  <URL> (153)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Polydatin.cdx
csChFnd80/07292009162D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (154)
531

>  <Formula> (154)
C20H22O8

>  <MolWeight> (154)
390.38388

>  <Cat> (154)
S2390

>  <Name> (154)
Polydatin(Piceid)

>  <Synonyms> (154)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (154)
Phospholipase (e.g. PLA)

>  <Form> (154)
Free Base

>  <CAS> (154)
65914-17-2

>  <URL> (154)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (155)
537

>  <Formula> (155)
C19H21ClN2O3S

>  <MolWeight> (155)
392.89964

>  <Cat> (155)
S2046

>  <Name> (155)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (155)
N/A 

>  <Target> (155)
P450 (e.g. CYP17)

>  <Form> (155)
Hydrochloride

>  <CAS> (155)
112529-15-4

>  <URL> (155)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
AMG 458.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (156)
542

>  <Formula> (156)
C30H29N5O5

>  <MolWeight> (156)
539.58176

>  <Cat> (156)
S2747

>  <Name> (156)
AMG458

>  <Synonyms> (156)
N/A

>  <Target> (156)
c-Met

>  <Form> (156)
Free Base

>  <CAS> (156)
913376-83-7 

>  <URL> (156)
http://www.selleckchem.com/products/amg458.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/07292009162D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (157)
551

>  <Formula> (157)
C20H20N4O3

>  <MolWeight> (157)
364.3978

>  <Cat> (157)
S1159

>  <Name> (157)
Ganetespib (STA-9090)

>  <Synonyms> (157)
N/A 

>  <Target> (157)
HSP

>  <Form> (157)
Free Base

>  <CAS> (157)
888216-25-9

>  <URL> (157)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/07292009162D

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Lapatinib

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N/A

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EGFR, HER2

>  <Form> (158)
Free Base

>  <CAS> (158)
231277-92-2

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

$$$$
NVP-BGT226.cdx
csChFnd80/07292009162D

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555

>  <Formula> (159)
C32H29F3N6O6

>  <MolWeight> (159)
650.6044696

>  <Cat> (159)
S2749

>  <Name> (159)
NVP-BGT226

>  <Synonyms> (159)
N/A 

>  <Target> (159)
PI3K, mTOR

>  <Form> (159)
Maleate

>  <CAS> (159)
1245537-68-1

>  <URL> (159)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
KW-2478.cdx
csChFnd80/07292009162D

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HSP

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Free Base

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819812-04-9

>  <URL> (160)
http://www.selleckchem.com/products/kw-2478.html

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ARQ-197.cdx
csChFnd80/07292009162D

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563

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>  <MolWeight> (161)
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>  <Name> (161)
ARQ 197 (Tivantinib)

>  <Synonyms> (161)
N/A 

>  <Target> (161)
c-Met

>  <Form> (161)
Free Base

>  <CAS> (161)
905854-02-6

>  <URL> (161)
http://www.selleckchem.com/products/arq-197.html

$$$$
BX-912.cdx
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31430-18-9

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    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 12  7  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (171)
594

>  <Formula> (171)
C14H24N2O3

>  <MolWeight> (171)
268.35196

>  <Cat> (171)
S3019

>  <Name> (171)
Ciclopirox ethanolamine

>  <Synonyms> (171)
N/A

>  <Target> (171)
ATPase

>  <Form> (171)
Ethanolamine

>  <CAS> (171)
41621-49-2

>  <URL> (171)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Piceatannol.cdx
csChFnd80/07292009162D

 18 19  0  0  0  0  0  0  0  0999 V2000
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   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (172)
600

>  <Formula> (172)
C14H12O4

>  <MolWeight> (172)
244.24268

>  <Cat> (172)
S3026

>  <Name> (172)
Piceatannol

>  <Synonyms> (172)
N/A 

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
10083-24-6

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

$$$$
Lonafarnib.cdx
csChFnd80/07292009162D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (173)
603

>  <Formula> (173)
C27H31Br2ClN4O2

>  <MolWeight> (173)
638.82164

>  <Cat> (173)
S2797

>  <Name> (173)
Lonafarnib (SCH66336)

>  <Synonyms> (173)
N/A 

>  <Target> (173)
Transferase

>  <Form> (173)
Free Base

>  <CAS> (173)
193275-84-2

>  <URL> (173)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/07292009162D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (174)
604

>  <Formula> (174)
C27H44O7

>  <MolWeight> (174)
480.63406

>  <Cat> (174)
S2417

>  <Name> (174)
20-Hydroxyecdysone

>  <Synonyms> (174)
N/A 

>  <Target> (174)
Others

>  <Form> (174)
Free Base

>  <CAS> (174)
5289-74-7

>  <URL> (174)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (175)
606

>  <Formula> (175)
C26H22N2O2

>  <MolWeight> (175)
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>  <Cat> (175)
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>  <Name> (175)
Sirtinol

>  <Synonyms> (175)
N/A 

>  <Target> (175)
Sirtuin 

>  <Form> (175)
Free Base

>  <CAS> (175)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (176)
610

>  <Formula> (176)
C41H42N4O8

>  <MolWeight> (176)
718.79418

>  <Cat> (176)
S1786

>  <Name> (176)
Verteporfin (Visudyne)

>  <Synonyms> (176)
Visudyne

>  <Target> (176)
5-alpha Reductase 

>  <Form> (176)
Free Base

>  <CAS> (176)
129497-78-5

>  <URL> (176)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
Torin 2.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (177)
617

>  <Formula> (177)
C24H15F3N4O

>  <MolWeight> (177)
432.3973096

>  <Cat> (177)
S2817

>  <Name> (177)
Torin 2

>  <Synonyms> (177)
N/A 

>  <Target> (177)
mTOR

>  <Form> (177)
Free Base

>  <CAS> (177)
1223001-51-1

>  <URL> (177)
http://www.selleckchem.com/products/torin-2.html

$$$$
CI994.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (178)
621

>  <Formula> (178)
C15H15N3O2

>  <MolWeight> (178)
269.2985

>  <Cat> (178)
S2818

>  <Name> (178)
CI994 (Tacedinaline)

>  <Synonyms> (178)
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>  <Target> (178)
HDAC

>  <Form> (178)
Free Base

>  <CAS> (178)
112522-64-2

>  <URL> (178)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/07292009162D

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   12.1075    2.8073    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  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  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 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
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (179)
622

>  <Formula> (179)
C23H35NaO7

>  <MolWeight> (179)
446.50957

>  <Cat> (179)
S3036

>  <Name> (179)
Pravastatin sodium

>  <Synonyms> (179)
Selektine 

>  <Target> (179)
HMG-CoA Reductase

>  <Form> (179)
Free Base

>  <CAS> (179)
81131-70-6

>  <URL> (179)
http://www.selleckchem.com/products/pravastatin-pravachol.html

$$$$
Daunomycin HCL.cdx
csChFnd80/07292009162D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (180)
623

>  <Formula> (180)
C27H30ClNO10

>  <MolWeight> (180)
563.9808

>  <Cat> (180)
S3035

>  <Name> (180)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (180)
N/A 

>  <Target> (180)
Telomerase

>  <Form> (180)
Hydrochloride

>  <CAS> (180)
23541-50-6

>  <URL> (180)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/07292009162D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    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
    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
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    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
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    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
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   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
    0.0000    6.2903    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
    1.2124    4.1903    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
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 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
 19 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
  1 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
M  END
>  <Mol_ID> (181)
624

>  <Formula> (181)
C23H25ClN6O3

>  <MolWeight> (181)
468.936

>  <Cat> (181)
S2820

>  <Name> (181)
NVP-TAE226

>  <Synonyms> (181)
N/A 

>  <Target> (181)
FAK

>  <Form> (181)
Free Base

>  <CAS> (181)
761437-28-9

>  <URL> (181)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/07292009162D

 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
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (182)
625

>  <Formula> (182)
C15H10O7

>  <MolWeight> (182)
302.2357

>  <Cat> (182)
S2391

>  <Name> (182)
Quercetin (Sophoretin)

>  <Synonyms> (182)
Meletin, Quercetine

>  <Target> (182)
PI3K, PKC, Src, Sirtuin

>  <Form> (182)
Free Base

>  <CAS> (182)
117-39-5

>  <URL> (182)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/07292009162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
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  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (183)
629

>  <Formula> (183)
C14H20O7

>  <MolWeight> (183)
300.3044

>  <Cat> (183)
S2396

>  <Name> (183)
Salidroside (Rhodioloside)

>  <Synonyms> (183)
Rhodioloside

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <CAS> (183)
10338-51-9

>  <URL> (183)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/07292009162D

 45 50  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
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   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.1000    0.0000 C   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
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 17  2  0  0  0  0
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 21 14  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 21  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 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
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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M  END
>  <Mol_ID> (184)
633

>  <Formula> (184)
C33H34N6O6

>  <MolWeight> (184)
610.65966

>  <Cat> (184)
S2037

>  <Name> (184)
Candesartan cilexetil (Atacand)

>  <Synonyms> (184)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (184)
RAAS

>  <Form> (184)
Free Base

>  <CAS> (184)
145040-37-5

>  <URL> (184)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8902    1.3583    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
  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 10  1  0  0  0  0
 15  4  1  6  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 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (185)
638

>  <Formula> (185)
C16H21NO3

>  <MolWeight> (185)
275.34284

>  <Cat> (185)
S2127

>  <Name> (185)
S-(+)-Rolipram

>  <Synonyms> (185)
N/A

>  <Target> (185)
PDE

>  <Form> (185)
Free Base

>  <CAS> (185)
85416-73-5

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

$$$$
E7080.cdx
csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    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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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (186)
641

>  <Formula> (186)
C21H19ClN4O4

>  <MolWeight> (186)
426.85296

>  <Cat> (186)
S1164

>  <Name> (186)
E7080 (Lenvatinib)

>  <Synonyms> (186)
N/A

>  <Target> (186)
VEGFR

>  <Form> (186)
Free Base

>  <CAS> (186)
417716-92-8

>  <URL> (186)
http://www.selleckchem.com/products/E7080.html

$$$$
KW2449.cdx
csChFnd80/07292009162D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (187)
655

>  <Formula> (187)
C20H20N4O

>  <MolWeight> (187)
332.399

>  <Cat> (187)
S2158

>  <Name> (187)
KW 2449

>  <Synonyms> (187)
N/A

>  <Target> (187)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (187)
Free Base

>  <CAS> (187)
1000669-72-6

>  <URL> (187)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/07292009162D

 37 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (188)
657

>  <Formula> (188)
C24H16F6N6O

>  <MolWeight> (188)
518.4138592

>  <Cat> (188)
S2161

>  <Name> (188)
RAF265 (CHIR-265)

>  <Synonyms> (188)
N/A 

>  <Target> (188)
Raf, VEGFR

>  <Form> (188)
Free Base

>  <CAS> (188)
927880-90-8

>  <URL> (188)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (189)
660

>  <Formula> (189)
C7H17Cl2N2O3P

>  <MolWeight> (189)
279.101241

>  <Cat> (189)
S2057

>  <Name> (189)
Cyclophosphamide monohydrate

>  <Synonyms> (189)
N/A

>  <Target> (189)
DNA alkylator

>  <Form> (189)
Monohydrate

>  <CAS> (189)
6055-19-2

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

$$$$
Avasimibe.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (190)
671

>  <Formula> (190)
C29H43NO4S

>  <MolWeight> (190)
501.72102

>  <Cat> (190)
S2187

>  <Name> (190)
Avasimibe (CI-1011)

>  <Synonyms> (190)
CI-1011

>  <Target> (190)
P450

>  <Form> (190)
Free Base

>  <CAS> (190)
166518-60-1 

>  <URL> (190)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
R406.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (191)
674

>  <Formula> (191)
C28H29FN6O8S

>  <MolWeight> (191)
628.6286632

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S2194

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Besylate

>  <CAS> (191)
841290-81-1

>  <URL> (191)
http://www.selleckchem.com/products/R406.html

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N/A

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Microtubule Associated

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Free Base

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917111-44-5

>  <URL> (192)
http://www.selleckchem.com/products/CYT997.html

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SGI-1776 free base

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Pim

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Free Base

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1025065-69-3

>  <URL> (193)
http://www.selleckchem.com/products/SGI-1776.html

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OSI-420 (Desmethyl Erlotinib)

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EGFR

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Hydrochloride

>  <CAS> (194)
183320-51-6

>  <URL> (194)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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Gamma-secretase, Beta Amyloid

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208255-80-5

>  <URL> (195)
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>  <Mol_ID> (196)
687

>  <Formula> (196)
C16H16N6O

>  <MolWeight> (196)
308.33784

>  <Cat> (196)
S2218

>  <Name> (196)
Torkinib (PP242)

>  <Synonyms> (196)
TORKinib 

>  <Target> (196)
mTOR

>  <Form> (196)
Free Base

>  <CAS> (196)
1092351-67-1

>  <URL> (196)
http://www.selleckchem.com/products/PP242.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/07292009162D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (197)
690

>  <Formula> (197)
C22H18O11

>  <MolWeight> (197)
458.37172

>  <Cat> (197)
S2250

>  <Name> (197)
(-)-Epigallocatechin gallate

>  <Synonyms> (197)
EGCG

>  <Target> (197)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (197)
Free Base

>  <CAS> (197)
989-51-5

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

$$$$
Asiatic acid.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (198)
700

>  <Formula> (198)
C30H48O5

>  <MolWeight> (198)
488.69912

>  <Cat> (198)
S2266

>  <Name> (198)
Asiatic acid

>  <Synonyms> (198)
N/A

>  <Target> (198)
p38 MAPK

>  <Form> (198)
Free Base

>  <CAS> (198)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (199)
701

>  <Formula> (199)
C15H10O5

>  <MolWeight> (199)
270.2369

>  <Cat> (199)
S2268

>  <Name> (199)
Baicalein

>  <Synonyms> (199)
N/A

>  <Target> (199)
P450

>  <Form> (199)
Free Base

>  <CAS> (199)
491-67-8

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

$$$$
VX 765.cdx
csChFnd80/07292009162D

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    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 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> (200)
706

>  <Formula> (200)
C24H33ClN4O6

>  <MolWeight> (200)
508.99502

>  <Cat> (200)
S2228

>  <Name> (200)
Belnacasan (VX-765)

>  <Synonyms> (200)
N/A

>  <Target> (200)
Caspase

>  <Form> (200)
Free Base

>  <CAS> (200)
273404-37-8

>  <URL> (200)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/07292009162D

 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
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    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (201)
707

>  <Formula> (201)
C14H16O9

>  <MolWeight> (201)
328.27144

>  <Cat> (201)
S2270

>  <Name> (201)
Bergenin (Cuscutin)

>  <Synonyms> (201)
Cuscutin

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <CAS> (201)
477-90-7

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

$$$$
dihydroartemisinin.cdx
csChFnd80/07292009162D

 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
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    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (202)
718

>  <Formula> (202)
C15H24O5

>  <MolWeight> (202)
284.34806

>  <Cat> (202)
S2290

>  <Name> (202)
Dihydroartemisinin (DHA)

>  <Synonyms> (202)
N/A 

>  <Target> (202)
Others

>  <Form> (202)
Free Base

>  <CAS> (202)
71939-50-9

>  <URL> (202)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/07292009162D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (203)
722

>  <Formula> (203)
C20H16N2O5

>  <MolWeight> (203)
364.35144

>  <Cat> (203)
S2423

>  <Name> (203)
10-Hydroxycamptothecin

>  <Synonyms> (203)
N/A 

>  <Target> (203)
Topoisomerase

>  <Form> (203)
Free Base

>  <CAS> (203)
19685-09-7

>  <URL> (203)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/07292009162D

 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> (204)
723

>  <Formula> (204)
C15H10O6

>  <MolWeight> (204)
286.2363

>  <Cat> (204)
S2298

>  <Name> (204)
Fisetin (Fustel)

>  <Synonyms> (204)
Fustel, Viset

>  <Target> (204)
Sirtuin

>  <Form> (204)
Free Base

>  <CAS> (204)
528-48-3

>  <URL> (204)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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  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
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    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
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  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 18 13  1  0  0  0  0
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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (205)
724

>  <Formula> (205)
C16H12O4

>  <MolWeight> (205)
268.26408

>  <Cat> (205)
S2299

>  <Name> (205)
Formononetin (Formononetol)

>  <Synonyms> (205)
Biochanin B, Formononetol 

>  <Target> (205)
Others

>  <Form> (205)
Free Base

>  <CAS> (205)
485-72-3

>  <URL> (205)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$
Hesperetin.cdx
csChFnd80/07292009162D

 22 24  0  0  0  0  0  0  0  0999 V2000
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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
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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  3 18  1  0  0  0  0
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 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> (206)
731

>  <Formula> (206)
C16H14O6

>  <MolWeight> (206)
302.27876

>  <Cat> (206)
S2308

>  <Name> (206)
Hesperetin

>  <Synonyms> (206)
N/A

>  <Target> (206)
Histamine Receptor

>  <Form> (206)
Free Base

>  <CAS> (206)
520-33-2

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

$$$$
Kaempferol.cdx
csChFnd80/07292009162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  1 18  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (207)
737

>  <Formula> (207)
C15H10O6

>  <MolWeight> (207)
286.2363

>  <Cat> (207)
S2314

>  <Name> (207)
Kaempferol

>  <Synonyms> (207)
N/A

>  <Target> (207)
Estrogen/progestogen Receptor modulator

>  <Form> (207)
Free Base

>  <CAS> (207)
520-18-3

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

$$$$
Limonin.cdx
csChFnd80/07292009162D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14 25  2  0  0  0  0
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 29 30  2  0  0  0  0
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 33 29  1  0  0  0  0
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M  END
>  <Mol_ID> (208)
740

>  <Formula> (208)
C26H30O8

>  <MolWeight> (208)
470.5116

>  <Cat> (208)
S2319

>  <Name> (208)
Limonin

>  <Synonyms> (208)
N/A

>  <Target> (208)
Others

>  <Form> (208)
Free Base

>  <CAS> (208)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/07292009162D

 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
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (209)
743

>  <Formula> (209)
C15H24N2O

>  <MolWeight> (209)
248.36386

>  <Cat> (209)
S2322

>  <Name> (209)
Matrine ((+)-Matrine)

>  <Synonyms> (209)
(+)-Matrine

>  <Target> (209)
Opioid Receptor

>  <Form> (209)
Free Base

>  <CAS> (209)
519-02-8 

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

$$$$
Myricetin.cdx
csChFnd80/07292009162D

 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> (210)
745

>  <Formula> (210)
C15H10O8

>  <MolWeight> (210)
318.2351

>  <Cat> (210)
S2326

>  <Name> (210)
Myricetin (Cannabiscetin)

>  <Synonyms> (210)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (210)
NULL

>  <Form> (210)
Free Base

>  <CAS> (210)
529-44-2

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

$$$$
Myricitrin.cdx
csChFnd80/07292009162D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (211)
746

>  <Formula> (211)
C21H20O12

>  <MolWeight> (211)
464.3763

>  <Cat> (211)
S2327

>  <Name> (211)
Myricitrin (Myricitrine)

>  <Synonyms> (211)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (211)
PKC

>  <Form> (211)
Free Base

>  <CAS> (211)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/07292009162D

 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
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    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  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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 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 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> (212)
748

>  <Formula> (212)
C27H32O14

>  <MolWeight> (212)
580.53458

>  <Cat> (212)
S2329

>  <Name> (212)
Naringin (Naringoside)

>  <Synonyms> (212)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (212)
P450 (e.g. CYP17)

>  <Form> (212)
Free Base

>  <CAS> (212)
10236-47-2 

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

$$$$
Nobiletin.cdx
csChFnd80/07292009162D

 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
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   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> (213)
750

>  <Formula> (213)
C21H22O8

>  <MolWeight> (213)
402.39458

>  <Cat> (213)
S2333

>  <Name> (213)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (213)
N/A 

>  <Target> (213)
MMP

>  <Form> (213)
Free Base

>  <CAS> (213)
478-01-3

>  <URL> (213)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
OROTIC ACID.cdx
csChFnd80/07292009162D

 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> (214)
753

>  <Formula> (214)
C5H4N2O4

>  <MolWeight> (214)
156.09626

>  <Cat> (214)
S2336

>  <Name> (214)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (214)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (214)
Others

>  <Form> (214)
Free Base

>  <CAS> (214)
65-86-1

>  <URL> (214)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/07292009162D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   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
    3.6331    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  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
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    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  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 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
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (215)
754

>  <Formula> (215)
C15H16O3

>  <MolWeight> (215)
244.28574

>  <Cat> (215)
S2337

>  <Name> (215)
Osthole (Osthol)

>  <Synonyms> (215)
Osthol, Ostole, Ostol

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
484-12-8

>  <URL> (215)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/07292009162D

 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> (216)
755

>  <Formula> (216)
C15H24N2O2

>  <MolWeight> (216)
264.36326

>  <Cat> (216)
S2338

>  <Name> (216)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (216)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (216)
Others

>  <Form> (216)
Free Base

>  <CAS> (216)
16837-52-8 

>  <URL> (216)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/07292009162D

 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> (217)
757

>  <Formula> (217)
C15H20O3

>  <MolWeight> (217)
248.3175

>  <Cat> (217)
S2341

>  <Name> (217)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (217)
N/A 

>  <Target> (217)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (217)
Free Base

>  <CAS> (217)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/07292009162D

 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> (218)
762

>  <Formula> (218)
C15H14O9

>  <MolWeight> (218)
338.26626

>  <Cat> (218)
S2347

>  <Name> (218)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (218)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (218)
Others

>  <Form> (218)
Dihydrate

>  <CAS> (218)
6151-25-3

>  <URL> (218)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Sclareol.cdx
csChFnd80/07292009162D

 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> (219)
766

>  <Formula> (219)
C20H36O2

>  <MolWeight> (219)
308.49864

>  <Cat> (219)
S2354

>  <Name> (219)
Sclareol

>  <Synonyms> (219)
N/A

>  <Target> (219)
Others

>  <Form> (219)
Free Base

>  <CAS> (219)
515-03-7

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/07292009162D

 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> (220)
769

>  <Formula> (220)
C15H12O4

>  <MolWeight> (220)
256.25338

>  <Cat> (220)
S2404

>  <Name> (220)
Isoliquiritigenin

>  <Synonyms> (220)
N/A

>  <Target> (220)
Others

>  <Form> (220)
Free Base

>  <CAS> (220)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/07292009162D

 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> (221)
770

>  <Formula> (221)
C15H22N2O

>  <MolWeight> (221)
246.34798

>  <Cat> (221)
S2405

>  <Name> (221)
Sophocarpine

>  <Synonyms> (221)
N/A

>  <Target> (221)
Others

>  <Form> (221)
Free Base

>  <CAS> (221)
6483-15-4

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

$$$$
Curcumol.cdx
csChFnd80/07292009162D

 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> (222)
772

>  <Formula> (222)
C15H24O2

>  <MolWeight> (222)
236.34986

>  <Cat> (222)
S2407

>  <Name> (222)
Curcumol

>  <Synonyms> (222)
N/A

>  <Target> (222)
JAK

>  <Form> (222)
Free Base

>  <CAS> (222)
4871-97-0

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

$$$$
Astragaloside A.cdx
csChFnd80/07292009162D

 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
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 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
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 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
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 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> (223)
777

>  <Formula> (223)
C41H68O14

>  <MolWeight> (223)
784.97022

>  <Cat> (223)
S2415

>  <Name> (223)
Astragaloside A

>  <Synonyms> (223)
Cyclosiversioside F

>  <Target> (223)
Calcium Channel

>  <Form> (223)
Free Base

>  <CAS> (223)
83207-58-3

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

$$$$
LY 411575.cdx
csChFnd80/07292009162D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (224)
794

>  <Formula> (224)
C26H23F2N3O4

>  <MolWeight> (224)
479.4753264

>  <Cat> (224)
S2714

>  <Name> (224)
LY411575

>  <Synonyms> (224)
N/A 

>  <Target> (224)
Gamma-secretase

>  <Form> (224)
Free Base

>  <CAS> (224)
209984-57-6

>  <URL> (224)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (225)
797

>  <Formula> (225)
C26H35N7O2S

>  <MolWeight> (225)
509.6668

>  <Cat> (225)
S2692

>  <Name> (225)
TG101209

>  <Synonyms> (225)
N/A

>  <Target> (225)
Flt, JAK, c-RET

>  <Form> (225)
Free Base

>  <CAS> (225)
936091-14-4

>  <URL> (225)
http://www.selleckchem.com/products/tg101209.html

$$$$

csChFnd80/07292009162D

 34 34  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (226)
802

>  <Formula> (226)
C22H30Cl2N4O6

>  <MolWeight> (226)
517.4028

>  <Cat> (226)
S2485

>  <Name> (226)
Mitoxantrone 2HCl

>  <Synonyms> (226)
NSC-301739

>  <Target> (226)
Topoisomerase

>  <Form> (226)
Dihydrochloride

>  <CAS> (226)
70476-82-3

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

$$$$
Mycophenolic acid.cdx
csChFnd80/07292009162D

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  8  9  1  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
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  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (227)
804

>  <Formula> (227)
C17H20O6

>  <MolWeight> (227)
320.3371

>  <Cat> (227)
S2487

>  <Name> (227)
Mycophenolic acid

>  <Synonyms> (227)
Mycophenolate, RS-61443

>  <Target> (227)
Dehydrogenase

>  <Form> (227)
Free Base

>  <CAS> (227)
24280-93-1

>  <URL> (227)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Olanzapine.cdx
csChFnd80/07292009162D

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    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
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    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (228)
808

>  <Formula> (228)
C17H20N4S

>  <MolWeight> (228)
312.4325

>  <Cat> (228)
S2493

>  <Name> (228)
Olanzapine (Zyprexa)

>  <Synonyms> (228)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (228)
5-HT Receptor, Dopamine Receptor

>  <Form> (228)
Free Base

>  <CAS> (228)
132539-06-1

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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/07292009162D

 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
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    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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> (229)
816

>  <Formula> (229)
C22H23N3O7S

>  <MolWeight> (229)
473.49892

>  <Cat> (229)
S2505

>  <Name> (229)
Rosiglitazone maleate

>  <Synonyms> (229)
N/A

>  <Target> (229)
PPAR

>  <Form> (229)
Maleate

>  <CAS> (229)
155141-29-0

>  <URL> (229)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Ciclopirox.cdx
csChFnd80/07292009162D

 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> (230)
829

>  <Formula> (230)
C12H17NO2

>  <MolWeight> (230)
207.26888

>  <Cat> (230)
S2528

>  <Name> (230)
Ciclopirox (Penlac)

>  <Synonyms> (230)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (230)
ATPase

>  <Form> (230)
Free Base

>  <CAS> (230)
29342-05-0

>  <URL> (230)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Toremifene Citrate.cdx
csChFnd80/07292009162D

 42 43  0  0  0  0  0  0  0  0999 V2000
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    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
  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
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 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
 21 25  2  0  0  0  0
 21 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 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (231)
842

>  <Formula> (231)
C32H36ClNO8

>  <MolWeight> (231)
598.08314

>  <Cat> (231)
S1776

>  <Name> (231)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (231)
Fareston, Acapodene

>  <Target> (231)
Estrogen/progestogen Receptor

>  <Form> (231)
Citrate 

>  <CAS> (231)
89778-27-8

>  <URL> (231)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
BI 6727.cdx
csChFnd80/07292009162D

 45 50  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2976    0.0000 C   0  0  2  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
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    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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844

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C34H50N8O3

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BI6727 (Volasertib)

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N/A 

>  <Target> (232)
PLK 

>  <Form> (232)
Free Base

>  <CAS> (232)
755038-65-4

>  <URL> (232)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
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csChFnd80/07292009162D

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>  <Mol_ID> (233)
856

>  <Formula> (233)
C26H41N3O5

>  <MolWeight> (233)
475.62084

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S2619

>  <Name> (233)
MG-132

>  <Synonyms> (233)
N/A 

>  <Target> (233)
Proteasome

>  <Form> (233)
Free Base

>  <CAS> (233)
133407-82-6 

>  <URL> (233)
http://www.selleckchem.com/products/MG132.html

$$$$
PP121.cdx
csChFnd80/07292009162D

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858

>  <Formula> (234)
C17H17N7

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319.36378

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S2622

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PP-121

>  <Synonyms> (234)
N/A

>  <Target> (234)
DNA-PK, mTOR, PDGF

>  <Form> (234)
Free Base

>  <CAS> (234)
1092788-83-4

>  <URL> (234)
http://www.selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (235)
865

>  <Formula> (235)
C23H30O6

>  <MolWeight> (235)
402.4807

>  <Cat> (235)
S2559

>  <Name> (235)
Cortisone acetate (Cortone)

>  <Synonyms> (235)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (235)
Glucocorticoid Receptor

>  <Form> (235)
Free Base

>  <CAS> (235)
18357

>  <URL> (235)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Rosiglitazone.cdx
csChFnd80/07292009162D

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122320-73-4

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944396-07-0

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PKC

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1009820-21-6

>  <URL> (238)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

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mTOR

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1144068-46-1

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

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BMS-536924

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N/A 

>  <Target> (246)
IGF-1R

>  <Form> (246)
Free Base

>  <CAS> (246)
468740-43-4

>  <URL> (246)
http://www.selleckchem.com/products/BMS-536924.html

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Curcumin

>  <Synonyms> (247)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (247)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (247)
Free Base

>  <CAS> (247)
458-37-7

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

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GSK1120212 (Trametinib)

>  <Synonyms> (248)
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MEK 

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>  <CAS> (248)
871700-17-3

>  <URL> (248)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

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JAK 

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Free Base

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936091-26-8

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http://www.selleckchem.com/products/tg-101348.html

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N/A 

>  <Target> (254)
mTOR, PI3K

>  <Form> (254)
Free Base

>  <CAS> (254)
1032754-93-0

>  <URL> (254)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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N/A

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EGFR

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Free Base

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1110813-31-4

>  <URL> (255)
http://www.selleckchem.com/products/pf299804.html

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264218-23-7

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http://www.selleckchem.com/products/sb-415286.html

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DPP-4

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668270-12-0

>  <URL> (257)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

$$$$
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CDK

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779353-01-4

>  <URL> (258)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

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315183-21-2

>  <URL> (259)
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M  END
>  <Mol_ID> (260)
958

>  <Formula> (260)
C20H22ClN3O2

>  <MolWeight> (260)
371.86058

>  <Cat> (260)
S2627

>  <Name> (260)
Tubastatin A hydrochloride

>  <Synonyms> (260)
N/A

>  <Target> (260)
HDAC

>  <Form> (260)
Hydrochloride

>  <CAS> (260)
1310693-92-5

>  <URL> (260)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (261)
960

>  <Formula> (261)
C22H27N5O4

>  <MolWeight> (261)
425.48088

>  <Cat> (261)
S2743

>  <Name> (261)
PF-04691502

>  <Synonyms> (261)
N/A

>  <Target> (261)
mTOR, PI3K, Akt

>  <Form> (261)
Free Base

>  <CAS> (261)
1013101-36-4 

>  <URL> (261)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (262)
968

>  <Formula> (262)
C26H33NO6

>  <MolWeight> (262)
455.54332

>  <Cat> (262)
S1994

>  <Name> (262)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (262)
Lacipil, Motens

>  <Target> (262)
Calcium Channel 

>  <Form> (262)
Free Base

>  <CAS> (262)
103890-78-4

>  <URL> (262)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Lonidamine.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (263)
991

>  <Formula> (263)
C15H10Cl2N2O2

>  <MolWeight> (263)
321.1581

>  <Cat> (263)
S2610

>  <Name> (263)
Lonidamine

>  <Synonyms> (263)
N/A

>  <Target> (263)
Others

>  <Form> (263)
Free Base

>  <CAS> (263)
50264-69-2

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

$$$$
Pioglitazone.cdx
csChFnd80/07292009162D

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 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> (264)
995

>  <Formula> (264)
C19H20N2O3S

>  <MolWeight> (264)
356.4387

>  <Cat> (264)
S2590

>  <Name> (264)
Pioglitazone (Actos)

>  <Synonyms> (264)
N/A 

>  <Target> (264)
PPAR

>  <Form> (264)
Free Base

>  <CAS> (264)
111025-46-8

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

$$$$
Geniposidic acid.cdx
csChFnd80/07292009162D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    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
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  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  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (265)
1005

>  <Formula> (265)
C16H22O10

>  <MolWeight> (265)
374.33988

>  <Cat> (265)
S2413

>  <Name> (265)
Geniposidic acid

>  <Synonyms> (265)
N/A

>  <Target> (265)
Immunology & Inflammation related

>  <Form> (265)
Free Base

>  <CAS> (265)
27741-01-1

>  <URL> (265)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Idebenone.cdx
csChFnd80/07292009162D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1007

>  <Formula> (266)
C19H30O5

>  <MolWeight> (266)
338.4385

>  <Cat> (266)
S2605

>  <Name> (266)
Idebenone

>  <Synonyms> (266)
N/A

>  <Target> (266)
ROS

>  <Form> (266)
Free Base

>  <CAS> (266)
58186-27-9

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

$$$$
Thalidomide.cdx
csChFnd80/07292009162D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    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  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
  1 10  2  0  0  0  0
  3 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
 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> (267)
1023

>  <Formula> (267)
C13H10N2O4

>  <MolWeight> (267)
258.2295

>  <Cat> (267)
S1193

>  <Name> (267)
Thalidomide

>  <Synonyms> (267)
Thalomid 

>  <Target> (267)
E3 Ligase ,TNF-alpha

>  <Form> (267)
Free Base

>  <CAS> (267)
50-35-1

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

$$$$
Dacarbazine.cdx
csChFnd80/07292009162D

 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> (268)
1026

>  <Formula> (268)
C6H10N6O

>  <MolWeight> (268)
182.1832

>  <Cat> (268)
S1221

>  <Name> (268)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (268)
DTIC 

>  <Target> (268)
DNA/RNA Synthesis

>  <Form> (268)
Free Base

>  <CAS> (268)
891986

>  <URL> (268)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/07292009162D

 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> (269)
1030

>  <Formula> (269)
C14H22N2O

>  <MolWeight> (269)
234.33728

>  <Cat> (269)
S1357

>  <Name> (269)
Lidocaine (Alphacaine)

>  <Synonyms> (269)
Alphacaine, Xylocaine, lignocaine

>  <Target> (269)
Histamine Receptor

>  <Form> (269)
Free Base

>  <CAS> (269)
137-58-6

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

$$$$
PHA.cdx
csChFnd80/07292009162D

 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
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    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> (270)
1034

>  <Formula> (270)
C12H11N3O

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S2742

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PHA-767491

>  <Synonyms> (270)
N/A 

>  <Target> (270)
CDK

>  <Form> (270)
Free Base

>  <CAS> (270)
845714-00-3

>  <URL> (270)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/07292009162D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (271)
1036

>  <Formula> (271)
C7H6NaO3

>  <MolWeight> (271)
161.11051

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S3137

>  <Name> (271)
Sodium salicylate

>  <Synonyms> (271)
N/A 

>  <Target> (271)
NF-¦ÊB

>  <Form> (271)
sodium salt

>  <CAS> (271)
54-21-7

>  <URL> (271)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (272)
1039

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C12H10FN3O2S

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279.2901032

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S2824

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TPCA-1

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N/A 

>  <Target> (272)
IKK

>  <Form> (272)
Free Base

>  <CAS> (272)
507475-17-4

>  <URL> (272)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Tideglusib.cdx
csChFnd80/07292009162D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (273)
1068

>  <Formula> (273)
C19H14N2O2S

>  <MolWeight> (273)
334.39166

>  <Cat> (273)
S2823

>  <Name> (273)
Tideglusib

>  <Synonyms> (273)
N/A 

>  <Target> (273)
GSK-3

>  <Form> (273)
Free Base

>  <CAS> (273)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/07292009162D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (274)
1070

>  <Formula> (274)
C6H8O6

>  <MolWeight> (274)
176.12412

>  <Cat> (274)
S3114

>  <Name> (274)
Vitamin C (Ascorbic acid)

>  <Synonyms> (274)
N/A 

>  <Target> (274)
Vitamin

>  <Form> (274)
Free Base

>  <CAS> (274)
50-81-7

>  <URL> (274)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (275)
1072

>  <Formula> (275)
C40H57N5O7

>  <MolWeight> (275)
719.90988

>  <Cat> (275)
S2853

>  <Name> (275)
Carfilzomib (PR-171)

>  <Synonyms> (275)
N/A 

>  <Target> (275)
Proteasome

>  <Form> (275)
Free Base

>  <CAS> (275)
868540-17-4

>  <URL> (275)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
WHI-P154.cdx
csChFnd80/07292009162D

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    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   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
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   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    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  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
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (276)
1090

>  <Formula> (276)
C16H14BrN3O3

>  <MolWeight> (276)
376.20466

>  <Cat> (276)
S2867

>  <Name> (276)
WHI-P154

>  <Synonyms> (276)
N/A

>  <Target> (276)
JAK, EGFR

>  <Form> (276)
Free Base

>  <CAS> (276)
211555-04-3

>  <URL> (276)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/07292009162D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1096

>  <Formula> (277)
C18H22Cl2N2O2

>  <MolWeight> (277)
369.28548

>  <Cat> (277)
S3063

>  <Name> (277)
Diclofenac Diethylamine

>  <Synonyms> (277)
N/A

>  <Target> (277)
COX

>  <Form> (277)
Diethylamine

>  <CAS> (277)
78213-16-8

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

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/07292009162D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1097

>  <Formula> (278)
C14H10Cl2KNO2

>  <MolWeight> (278)
334.239

>  <Cat> (278)
S3062

>  <Name> (278)
Diclofenac Potassium

>  <Synonyms> (278)
N/A

>  <Target> (278)
Immunology & Inflammation related

>  <Form> (278)
Potassium

>  <CAS> (278)
15307-81-0

>  <URL> (278)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/07292009162D

 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> (279)
1107

>  <Formula> (279)
C9H10O3

>  <MolWeight> (279)
166.1739

>  <Cat> (279)
S2425

>  <Name> (279)
Apocynin (Acetovanillone)

>  <Synonyms> (279)
N/A

>  <Target> (279)
NADPH oxidase

>  <Form> (279)
Free Base

>  <CAS> (279)
498-02-2

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

$$$$
Gambogic acid.cdx
csChFnd80/07292009162D

 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
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    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
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   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
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   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 17 23  1  0  0  0  0
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 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
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 23 28  1  0  0  0  0
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 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> (280)
1109

>  <Formula> (280)
C38H44O8

>  <MolWeight> (280)
628.75116

>  <Cat> (280)
S2448

>  <Name> (280)
Gambogic Acid

>  <Synonyms> (280)
N/A

>  <Target> (280)
Bcl-2,Caspase

>  <Form> (280)
Free Base

>  <CAS> (280)
2752-65-0

>  <URL> (280)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
MRS 2578.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (281)
1113

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C20H20N6S4

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MRS 2578

>  <Synonyms> (281)
N/A

>  <Target> (281)
P2 Receptor

>  <Form> (281)
Free Base

>  <CAS> (281)
711019-86-2

>  <URL> (281)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Betulinic acid.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (282)
1123

>  <Formula> (282)
C30H48O3

>  <MolWeight> (282)
456.70032

>  <Cat> (282)
S3603

>  <Name> (282)
Betulinic acid

>  <Target> (282)
N/A

>  <Form> (282)
Free Base

>  <CAS> (282)
472-15-1

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

$$$$
Triptolide.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (283)
1124

>  <Formula> (283)
C20H24O6

>  <MolWeight> (283)
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Triptolide

>  <Synonyms> (283)
N/A

>  <Target> (283)
NF-¦ÊB

>  <Form> (283)
Free Base

>  <CAS> (283)
38748-32-2

>  <URL> (283)
http://www.selleckchem.com/products/triptolide.html

$$$$
GW 441756.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (284)
1129

>  <Formula> (284)
C17H13N3O

>  <MolWeight> (284)
275.30462

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GW 441756

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
Free Base

>  <CAS> (284)
504433-23-2

>  <URL> (284)
http://www.selleckchem.com/products/gw-441756.html

$$$$
PF477736.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (289)
1179

>  <Formula> (289)
C23H23N7O5

>  <MolWeight> (289)
477.47262

>  <Cat> (289)
S1497

>  <Name> (289)
Pralatrexate(Folotyn)

>  <Synonyms> (289)
Folotyn

>  <Target> (289)
DHFR

>  <Form> (289)
Free Base

>  <CAS> (289)
146464-95-1

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

$$$$
Pranoprofen.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (290)
1187

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C15H13NO3

>  <MolWeight> (290)
255.26862

>  <Cat> (290)
S1960

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Pranoprofen

>  <Synonyms> (290)
N/A

>  <Target> (290)
COX

>  <Form> (290)
Free Base

>  <CAS> (290)
52549-17-4

>  <URL> (290)
http://www.selleckchem.com/products/pranoprofen.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/07292009162D

 30 32  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> (291)
1195

>  <Formula> (291)
C24H36O5

>  <MolWeight> (291)
404.53964

>  <Cat> (291)
S2061

>  <Name> (291)
Lovastatin (Mevacor)

>  <Synonyms> (291)
N/A

>  <Target> (291)
HMG-CoA Reductase

>  <Form> (291)
Free Base

>  <CAS> (291)
75330-75-5

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

$$$$
Atorvastatin calcium.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (292)
1203

>  <Formula> (292)
C66H68CaF2N4O10

>  <MolWeight> (292)
1155.3417264

>  <Cat> (292)
S2077

>  <Name> (292)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (292)
N/A

>  <Target> (292)
HMG-CoA Reductase

>  <Form> (292)
Calcium 

>  <CAS> (292)
134523-03-8

>  <URL> (292)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (293)
1205

>  <Formula> (293)
C27H35ClN2O7

>  <MolWeight> (293)
535.029

>  <Cat> (293)
S2079

>  <Name> (293)
Moexipril HCl

>  <Synonyms> (293)
N/A

>  <Target> (293)
RAAS

>  <Form> (293)
Hydrochloride

>  <CAS> (293)
82586-52-5

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

$$$$
Rasagiline mesylate.cdx
csChFnd80/07292009162D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (294)
1214

>  <Formula> (294)
C13H17NO3S

>  <MolWeight> (294)
267.34398

>  <Cat> (294)
S2102

>  <Name> (294)
Rasagiline mesylate

>  <Synonyms> (294)
N/A

>  <Target> (294)
MAO

>  <Form> (294)
Mesylate

>  <CAS> (294)
161735-79-1

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

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/07292009162D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  1 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (295)
1240

>  <Formula> (295)
C18H14N4O5S

>  <MolWeight> (295)
398.39256

>  <Cat> (295)
S1576

>  <Name> (295)
Sulfasalazine (Azulfidine)

>  <Synonyms> (295)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (295)
COX,NF-¦ÊB

>  <Form> (295)
Free Base

>  <CAS> (295)
599-79-1

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

$$$$
Apoptosis Activator II.cdx
csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (296)
1243

>  <Formula> (296)
C15H9Cl2NO2

>  <MolWeight> (296)
306.14346

>  <Cat> (296)
S2927

>  <Name> (296)
Apoptosis Activator 2

>  <Synonyms> (296)
N/A

>  <Target> (296)
Caspase

>  <Form> (296)
Free Base

>  <CAS> (296)
79183-19-0

>  <URL> (296)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
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Bcr-Abl

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Free Base

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778270-11-4

>  <URL> (297)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/07292009162D

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>  <Name> (298)
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N/A

>  <Target> (298)
p53

>  <Form> (298)
HBr

>  <CAS> (298)
63208-82-2

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

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/07292009162D

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1259

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C32H30FN3O10

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S4001

>  <Name> (299)
Cabozantinib malate

>  <Synonyms> (299)
N/A

>  <Target> (299)
VEGFR

>  <Form> (299)
Malate

>  <CAS> (299)
1140909-48-3

>  <URL> (299)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-06405761.cdx
csChFnd80/07292009162D

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>  <Target> (300)
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>  <Form> (300)
Free Base

>  <CAS> (300)
1403764-72-6

>  <URL> (300)
http://www.selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (301)
1268

>  <Formula> (301)
C24H40O3

>  <MolWeight> (301)
376.5726

>  <Cat> (301)
S4003

>  <Name> (301)
Lithocholic acid

>  <Synonyms> (301)
N/A

>  <Target> (301)
FXR

>  <Form> (301)
Free Base

>  <CAS> (301)
434-13-9

>  <URL> (301)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
QNZ.cdx
csChFnd80/07292009162D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (302)
1281

>  <Formula> (302)
C22H20N4O

>  <MolWeight> (302)
356.4204

>  <Cat> (302)
S4902

>  <Name> (302)
QNZ (EVP4593)

>  <Synonyms> (302)
N/A

>  <Target> (302)
NF-¦ÊB

>  <Form> (302)
Free Base

>  <CAS> (302)
545380-34-5

>  <URL> (302)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Griseofulvin.cdx
csChFnd80/07292009162D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 14 21  1  0  0  0  0
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 10 23  1  1  0  0  0
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  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (303)
1311

>  <Formula> (303)
C17H17ClO6

>  <MolWeight> (303)
352.76628

>  <Cat> (303)
S4071

>  <Name> (303)
Griseofulvin

>  <Synonyms> (303)
N/A

>  <Target> (303)
Microtubule Associated

>  <Form> (303)
Free Base

>  <CAS> (303)
126-07-8

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

$$$$
sodium phenylbutyrate.cdx
csChFnd80/07292009162D

 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
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (304)
1333

>  <Formula> (304)
C10H11NaO2

>  <MolWeight> (304)
186.18291

>  <Cat> (304)
S4125

>  <Name> (304)
Sodium Phenylbutyrate

>  <Synonyms> (304)
N/A

>  <Target> (304)
HDAC

>  <Form> (304)
Sodium Salt

>  <CAS> (304)
1716-12-7

>  <URL> (304)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/07292009162D

 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> (305)
1379

>  <Formula> (305)
C16H19N3O4S

>  <MolWeight> (305)
349.40476

>  <Cat> (305)
S2693

>  <Name> (305)
Resminostat (RAS2410)

>  <Synonyms> (305)
4SC-201, BYK408740

>  <Target> (305)
HDAC

>  <Form> (305)
Free Base

>  <CAS> (305)
864814-88-0

>  <URL> (305)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Cepharanthine.cdx
csChFnd80/07292009162D

 47 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
1385

>  <Formula> (306)
C37H38N2O6

>  <MolWeight> (306)
606.70742

>  <Cat> (306)
S4238

>  <Name> (306)
Cepharanthine

>  <Synonyms> (306)
N/A

>  <Target> (306)
TNF-alpha

>  <Form> (306)
Free Base

>  <CAS> (306)
481-49-2

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

$$$$
b-AP15.cdx
csChFnd80/07292009162D

 31 33  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 16  8  1  0  0  0  0
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M  END
>  <Mol_ID> (307)
1399

>  <Formula> (307)
C22H17N3O6

>  <MolWeight> (307)
419.38688

>  <Cat> (307)
S4920

>  <Name> (307)
b-AP15

>  <Synonyms> (307)
N/A

>  <Target> (307)
DUB

>  <Form> (307)
Free Base

>  <CAS> (307)
1009817-63-3

>  <URL> (307)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Benzbromarone .cdx
csChFnd80/07292009162D

 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
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  5  7  1  0  0  0  0
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 11 16  2  0  0  0  0
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M  END
>  <Mol_ID> (308)
1419

>  <Formula> (308)
C17H12Br2O3

>  <MolWeight> (308)
424.08338

>  <Cat> (308)
S4221

>  <Name> (308)
Benzbromarone

>  <Synonyms> (308)
N/A

>  <Target> (308)
P450 (e.g. CYP17)

>  <Form> (308)
Free Base

>  <CAS> (308)
3562-84-3

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

$$$$
Clofibric acid.cdx
csChFnd80/07292009162D

 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
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    2.4291    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> (309)
1428

>  <Formula> (309)
C10H11ClO3

>  <MolWeight> (309)
214.64554

>  <Cat> (309)
S4207

>  <Name> (309)
Clofibric acid

>  <Synonyms> (309)
N/A

>  <Target> (309)
PPAR

>  <Form> (309)
Free Base

>  <CAS> (309)
882-09-7

>  <URL> (309)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
Cysteamine HCl.cdx
csChFnd80/07292009162D

  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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (310)
1429

>  <Formula> (310)
C2H8ClNS

>  <MolWeight> (310)
113.60962

>  <Cat> (310)
S4206

>  <Name> (310)
Cysteamine HCl

>  <Synonyms> (310)
N/A

>  <Target> (310)
Others

>  <Form> (310)
Hydrochloride

>  <CAS> (310)
156-57-0

>  <URL> (310)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
fidaxomicin.cdx
csChFnd80/07292009162D

 74 77  0  0  0  0  0  0  0  0999 V2000
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DNA/RNA Synthes

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873857-62-6

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

$$$$
mevastatin.cdx
csChFnd80/07292009162D

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Mevastatin

>  <Synonyms> (312)
N/A

>  <Target> (312)
HMG-CoA Reductase

>  <Form> (312)
Free Base

>  <CAS> (312)
73573-88-3

>  <URL> (312)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (313)
1465

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C8H7NO2S

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181.21168

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Pifithrin-¦Ì

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p53

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64984-31-2

>  <URL> (313)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/07292009162D

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>  <Formula> (314)
C15H13FO2

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Flurbiprofen

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Urbifen, Ansaid, Flurwood, Froben

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COX

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Free Base

>  <CAS> (314)
51543-39-6

>  <URL> (314)
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$$$$
Mitotane.cdx
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M  END
>  <Mol_ID> (315)
1472

>  <Formula> (315)
C14H10Cl4

>  <MolWeight> (315)
320.0412

>  <Cat> (315)
S1732

>  <Name> (315)
Mitotane

>  <Synonyms> (315)
Lysodren, Mitotan

>  <Target> (315)
Others

>  <Form> (315)
Free Base

>  <CAS> (315)
53-19-0

>  <URL> (315)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Tamibarotene.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (316)
1492

>  <Formula> (316)
C22H25NO3

>  <MolWeight> (316)
351.4388

>  <Cat> (316)
S4260

>  <Name> (316)
Tamibarotene

>  <Synonyms> (316)
N/A

>  <Target> (316)
Retinoid Receptor

>  <Form> (316)
Free Base

>  <CAS> (316)
94497-51-5

>  <URL> (316)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (317)
1495

>  <Formula> (317)
C24H28O2

>  <MolWeight> (317)
348.47792

>  <Cat> (317)
S4627

>  <Name> (317)
TTNPB

>  <Synonyms> (317)
Ro 13-7410

>  <Target> (317)
Retinoid Receptor

>  <Form> (317)
Free Base

>  <CAS> (317)
71441-28-6

>  <URL> (317)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (318)
1499

>  <Formula> (318)
C25H35ClN4O2S

>  <MolWeight> (318)
491.089

>  <Cat> (318)
S4900

>  <Name> (318)
Tenovin-6

>  <Synonyms> (318)
N/A

>  <Target> (318)
p53,Sirtuin

>  <Form> (318)
Free Base

>  <CAS> (318)
1011557-82-6

>  <URL> (318)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (319)
1502

>  <Formula> (319)
C46H58N4O14S

>  <MolWeight> (319)
923.03612

>  <Cat> (319)
S1241

>  <Name> (319)
Vincristine Sulfate

>  <Synonyms> (319)
Leurocristine

>  <Target> (319)
Microtubule Associ

>  <Form> (319)
Free Base

>  <CAS> (319)
2068-78-2

>  <URL> (319)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/07292009162D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (320)
1532

>  <Formula> (320)
C22H26ClF2NO4

>  <MolWeight> (320)
441.8959464

>  <Cat> (320)
S1549

>  <Name> (320)
Nebivolol HCl

>  <Synonyms> (320)
N/A

>  <Target> (320)
Adrenergic Receptor

>  <Form> (320)
Hydrochloride

>  <CAS> (320)
152520-56-4

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

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (321)
1534

>  <Formula> (321)
C44H69NO12

>  <MolWeight> (321)
804.01816

>  <Cat> (321)
S5003

>  <Name> (321)
Tacrolimus (FK506)

>  <Synonyms> (321)
FR900506

>  <Target> (321)
mTOR

>  <Form> (321)
Free Base

>  <CAS> (321)
104987-11-3

>  <URL> (321)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (322)
1537

>  <Formula> (322)
C56H87NO16

>  <MolWeight> (322)
1030.28708

>  <Cat> (322)
S1044

>  <Name> (322)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (322)
N/A

>  <Target> (322)
mTOR

>  <Form> (322)
Free Base

>  <CAS> (322)
162635-04-3

>  <URL> (322)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (323)
1542

>  <Formula> (323)
C25H31N7O6

>  <MolWeight> (323)
525.55694

>  <Cat> (323)
S2018

>  <Name> (323)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (323)
N/A

>  <Target> (323)
FLT3

>  <Form> (323)
Free Base

>  <CAS> (323)
1291074-87-7

>  <URL> (323)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S3027.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (324)
1553

>  <Formula> (324)
C30H30CaO8

>  <MolWeight> (324)
558.6324

>  <Cat> (324)
S3027

>  <Name> (324)
Fenoprofen calcium hydrate

>  <Synonyms> (324)
N/A

>  <Target> (324)
Immunology & Inflammation related

>  <Form> (324)
Calcium dihydrate salt

>  <CAS> (324)
71720-56-4

>  <URL> (324)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4503.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (325)
1556

>  <Formula> (325)
C18H32CaN2O10

>  <MolWeight> (325)
476.53208

>  <Cat> (325)
S4503

>  <Name> (325)
Calcium D-Panthotenate

>  <Synonyms> (325)
D-Pantothenic Acid Calcium

>  <Target> (325)
Vitamin

>  <Form> (325)
Free Base

>  <CAS> (325)
137-08-6

>  <URL> (325)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (326)
1557

>  <Formula> (326)
C32H34O10

>  <MolWeight> (326)
578.60636

>  <Cat> (326)
S2303

>  <Name> (326)
gossypol-Acetic acid

>  <Synonyms> (326)
Pogosin, AT101

>  <Target> (326)
Dehydrogenase

>  <Form> (326)
Acetate

>  <CAS> (326)
12542-36-8

>  <URL> (326)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (327)
1558

>  <Formula> (327)
C21H28Cl2N6O2

>  <MolWeight> (327)
467.39202

>  <Cat> (327)
S1096

>  <Name> (327)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (327)
N/A

>  <Target> (327)
HDAC

>  <Form> (327)
Dihydrochloride

>  <CAS> (327)
875320-31-3

>  <URL> (327)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/07292009162D

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    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> (328)
1563

>  <Formula> (328)
C32H37NO8

>  <MolWeight> (328)
563.63808

>  <Cat> (328)
S1238

>  <Name> (328)
Tamoxifen

>  <Synonyms> (328)
10540-29-1

>  <Target> (328)
Estrogen/progestogen Receptor

>  <Form> (328)
Free Base

>  <CAS> (328)
ICI 46474

>  <URL> (328)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Furazolidone.cdx
csChFnd80/07292009162D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1580

>  <Formula> (329)
C8H7N3O5

>  <MolWeight> (329)
225.15828

>  <Cat> (329)
S4528

>  <Name> (329)
Furazolidone

>  <Synonyms> (329)
N/A

>  <Target> (329)
Antifection

>  <Form> (329)
Free Base

>  <CAS> (329)
67-45-8

>  <URL> (329)
http://www.selleckchem.com/products/furazolidone.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/07292009162D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  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  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
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (330)
1597

>  <Formula> (330)
C16H14F2N3NaO4S

>  <MolWeight> (330)
405.3516364

>  <Cat> (330)
S4538

>  <Name> (330)
Pantoprazole sodium

>  <Synonyms> (330)
SKF96022 sodium, BY-1023 sodium

>  <Target> (330)
Proton Pump

>  <Form> (330)
Free Base

>  <CAS> (330)
138786-67-1

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

$$$$
Salicylic acid.cdx
csChFnd80/07292009162D

 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> (331)
1598

>  <Formula> (331)
C7H6O3

>  <MolWeight> (331)
138.12074

>  <Cat> (331)
S4539

>  <Name> (331)
Salicylic acid

>  <Synonyms> (331)
2-Hydroxybenzoic acid

>  <Target> (331)
COX

>  <Form> (331)
Free Base

>  <CAS> (331)
69-72-7

>  <URL> (331)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/07292009162D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    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 10  1  0  0  0  0
  7  9  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
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (332)
1643

>  <Formula> (332)
C16H13N3O3

>  <MolWeight> (332)
295.29272

>  <Cat> (332)
S4610

>  <Name> (332)
Mebendazole

>  <Synonyms> (332)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (332)
Antifection

>  <Form> (332)
Free Base

>  <CAS> (332)
31431-39-7

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

$$$$
S4603 Gallic acid.cdx
csChFnd80/07292009162D

 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> (333)
1645

>  <Formula> (333)
C7H6O5

>  <MolWeight> (333)
170.11954

>  <Cat> (333)
S4603

>  <Name> (333)
Gallic acid

>  <Synonyms> (333)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (333)
ROS

>  <Form> (333)
Free Base

>  <CAS> (333)
149-91-7

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

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/07292009162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (334)
1682

>  <Formula> (334)
C18H20N3NaO3S

>  <MolWeight> (334)
381.42447

>  <Cat> (334)
S4665

>  <Name> (334)
Rebeprazole sodium

>  <Synonyms> (334)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (334)
Proton Pump

>  <Form> (334)
sodium salt

>  <CAS> (334)
117976-90-6

>  <URL> (334)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/07292009162D

 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
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    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (335)
1689

>  <Formula> (335)
C14H23ClN2O

>  <MolWeight> (335)
270.79822

>  <Cat> (335)
S4667

>  <Name> (335)
Lidocaine hydrochloride

>  <Synonyms> (335)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (335)
Others

>  <Form> (335)
hydrochloride

>  <CAS> (335)
73-78-9

>  <URL> (335)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
AT-406.cdx
csChFnd80/07292009162D

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   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
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    1.2124    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
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 21 17  1  0  0  0  0
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 27 21  1  0  0  0  0
 26 28  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
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 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (336)
1695

>  <Formula> (336)
C32H43N5O4

>  <MolWeight> (336)
561.71492

>  <Cat> (336)
S2754

>  <Name> (336)
AT-406

>  <Synonyms> (336)
N/A

>  <Target> (336)
IAP

>  <Form> (336)
Free Base

>  <CAS> (336)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (336)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (337)
1698

>  <Formula> (337)
C55H86O24

>  <MolWeight> (337)
1131.25694

>  <Cat> (337)
S4690

>  <Name> (337)
Escin

>  <Synonyms> (337)
Aescin

>  <Target> (337)
Immunology & Inflammation related

>  <Form> (337)
Free Base

>  <CAS> (337)
6805-41-0

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

$$$$
TH-302.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (338)
1699

>  <Formula> (338)
C9H16Br2N5O4P

>  <MolWeight> (338)
449.036201

>  <Cat> (338)
S2757

>  <Name> (338)
TH-302

>  <Synonyms> (338)
N/A

>  <Target> (338)
P450

>  <Form> (338)
free base

>  <CAS> (338)
918633-87-1

>  <URL> (338)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (339)
1702

>  <Formula> (339)
C9H6O4

>  <MolWeight> (339)
178.14154

>  <Cat> (339)
S4711

>  <Name> (339)
Esculetin

>  <Synonyms> (339)
Cichorigenin|Aesculetin

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
305-01-1

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

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/07292009162D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (340)
1703

>  <Formula> (340)
C10H7NO3

>  <MolWeight> (340)
189.16748

>  <Cat> (340)
S4719

>  <Name> (340)
Kynurenic acid

>  <Synonyms> (340)
Quinurenic acid|Kynurenate

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <CAS> (340)
492-27-3

>  <URL> (340)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/07292009162D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (341)
1705

>  <Formula> (341)
C8H5NO2

>  <MolWeight> (341)
147.1308

>  <Cat> (341)
S4717

>  <Name> (341)
Isatin

>  <Synonyms> (341)
2,3-Indolinedione

>  <Target> (341)
MAO

>  <Form> (341)
Free Base

>  <CAS> (341)
91-56-5

>  <URL> (341)
http://www.selleckchem.com/products/isatin.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/07292009162D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (342)
1709

>  <Formula> (342)
C10H20O

>  <MolWeight> (342)
156.2652

>  <Cat> (342)
S4714

>  <Name> (342)
(-)-Menthol

>  <Synonyms> (342)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <CAS> (342)
2216-51-5

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

$$$$
TEGISON (etretinate).cdx
csChFnd80/07292009162D

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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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  2  0  0  0  0
M  END
>  <Mol_ID> (343)
1710

>  <Formula> (343)
C23H30O3

>  <MolWeight> (343)
354.4825

>  <Cat> (343)
S4699

>  <Name> (343)
Etretinate

>  <Synonyms> (343)
N/A

>  <Target> (343)
Retinoid Receptor

>  <Form> (343)
Free Base

>  <CAS> (343)
54350-48-0

>  <URL> (343)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/07292009162D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    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
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    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
   13.3368    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
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (344)
1711

>  <Formula> (344)
C12H24O2

>  <MolWeight> (344)
200.31776

>  <Cat> (344)
S4726

>  <Name> (344)
Lauric Acid

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <Form> (344)
Free Base

>  <CAS> (344)
143-07-7

>  <URL> (344)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
Pantoprazole.cdx
csChFnd80/07292009162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    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  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (345)
1713

>  <Formula> (345)
C16H15F2N3O4S

>  <MolWeight> (345)
383.3698064

>  <Cat> (345)
S2105

>  <Name> (345)
Pantoprazole (Protonix)

>  <Synonyms> (345)
N/A

>  <Target> (345)
Proton Pump

>  <Form> (345)
Free Base

>  <CAS> (345)
102625-70-7

>  <URL> (345)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/07292009162D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (346)
1714

>  <Formula> (346)
C6H12O5

>  <MolWeight> (346)
164.15648

>  <Cat> (346)
S4701

>  <Name> (346)
2-Deoxy-D-glucose

>  <Synonyms> (346)
2-deoxyglucose, NSC 15193

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
154-17-6

>  <URL> (346)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/07292009162D

 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
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 10 14  2  0  0  0  0
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 13 17  2  0  0  0  0
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 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> (347)
1716

>  <Formula> (347)
C15H14O6

>  <MolWeight> (347)
290.26806

>  <Cat> (347)
S4723

>  <Name> (347)
(-)Epicatechin

>  <Synonyms> (347)
L-Epicatechin, (-)-Epicatechol

>  <Target> (347)
Others

>  <Form> (347)
Free Base

>  <CAS> (347)
490-46-0

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

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/07292009162D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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> (348)
1719

>  <Formula> (348)
C12H16ClN

>  <MolWeight> (348)
209.71514

>  <Cat> (348)
S4732

>  <Name> (348)
MPTP hydrochloride

>  <Synonyms> (348)
N/A

>  <Target> (348)
Dopamine Receptor

>  <Form> (348)
hydrochloride

>  <CAS> (348)
23007-85-4

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

$$$$
MK4827.cdx
csChFnd80/07292009162D

 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
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    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
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   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
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  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
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  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
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1720

>  <Formula> (349)
C19H20N4O

>  <MolWeight> (349)
320.3883

>  <Cat> (349)
S2741

>  <Name> (349)
MK-4827(Niraparib)

>  <Synonyms> (349)
N/A

>  <Target> (349)
PARP

>  <Form> (349)
Free Base

>  <CAS> (349)
1038915-60-4

>  <URL> (349)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/07292009162D

 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
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   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
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    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
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 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (350)
1721

>  <Formula> (350)
C36H30O16

>  <MolWeight> (350)
718.6138

>  <Cat> (350)
S4735

>  <Name> (350)
Salvianolic acid B

>  <Synonyms> (350)
Lithospermate B

>  <Target> (350)
Others

>  <Form> (350)
Free Base

>  <CAS> (350)
121521-90-2

>  <URL> (350)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/07292009162D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4484    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4484    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2589    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (351)
1727

>  <Formula> (351)
C30H52O3

>  <MolWeight> (351)
460.73208

>  <Cat> (351)
S4746

>  <Name> (351)
(20S)-Protopanaxadiol

>  <Synonyms> (351)
20-Epiprotopanaxadiol

>  <Target> (351)
Others

>  <Form> (351)
Free Base

>  <CAS> (351)
30636-90-9

>  <URL> (351)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/07292009162D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (352)
1730

>  <Formula> (352)
C11H6O3

>  <MolWeight> (352)
186.16354

>  <Cat> (352)
S4737

>  <Name> (352)
Psoralen

>  <Synonyms> (352)
psoralene, Ficusin, Furocoumarin

>  <Target> (352)
DNA/RNA Synthesis

>  <Form> (352)
Free Base

>  <CAS> (352)
66-97-7

>  <URL> (352)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/07292009162D

 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
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    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> (353)
1733

>  <Formula> (353)
C16H12O5

>  <MolWeight> (353)
284.26348

>  <Cat> (353)
S4743

>  <Name> (353)
Wogonin

>  <Synonyms> (353)
Vogonin

>  <Target> (353)
CDK

>  <Form> (353)
Free Base

>  <CAS> (353)
632-85-9

>  <URL> (353)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/07292009162D

 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
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   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
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   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
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
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 12 14  1  0  0  0  0
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  1 24  1  6  0  0  0
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M  END
>  <Mol_ID> (354)
1743

>  <Formula> (354)
C30H44O7

>  <MolWeight> (354)
516.66616

>  <Cat> (354)
S4753

>  <Name> (354)
Ganoderic acid A

>  <Synonyms> (354)
N/A

>  <Target> (354)
others

>  <Form> (354)
free base

>  <CAS> (354)
81907-62-2

>  <URL> (354)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/07292009162D

 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
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
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M  END
>  <Mol_ID> (355)
1744

>  <Formula> (355)
C10H12N2O4

>  <MolWeight> (355)
224.21328

>  <Cat> (355)
S1398

>  <Name> (355)
Stavudine

>  <Synonyms> (355)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (355)
Reverse Transcriptase

>  <Form> (355)
free base

>  <CAS> (355)
3056-17-5

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

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/07292009162D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 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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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  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
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
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 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
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 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (356)
1746

>  <Formula> (356)
C29H36O6

>  <MolWeight> (356)
480.59254

>  <Cat> (356)
S3608

>  <Name> (356)
Demethylzeylasteral (T-96)

>  <Synonyms> (356)
N/A

>  <Target> (356)
UGT1A6,UGT2B7

>  <Form> (356)
free base

>  <CAS> (356)
107316-88-1

>  <URL> (356)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/07292009162D

 47 51  0  0  0  0  0  0  0  0999 V2000
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   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 35  1  0  0  0  0
 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> (357)
1748

>  <Formula> (357)
C37H42Cl2N2O6

>  <MolWeight> (357)
681.64518

>  <Cat> (357)
S3609

>  <Name> (357)
Berbamine (dihydrochloride)

>  <Synonyms> (357)
N/A

>  <Target> (357)
NF-¦ÊB,bcr/abl

>  <Form> (357)
dihydrochloride

>  <CAS> (357)
6078-17-7

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

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/07292009162D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1749

>  <Formula> (358)
C18H16O8

>  <MolWeight> (358)
360.31484

>  <Cat> (358)
S3612

>  <Name> (358)
Rosmarinic acid

>  <Synonyms> (358)
Rosemary acid

>  <Target> (358)
IKK ¦Â

>  <Form> (358)
free base

>  <CAS> (358)
20283-92-5

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

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/07292009162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (359)
1757

>  <Formula> (359)
C19H22ClN

>  <MolWeight> (359)
299.83768

>  <Cat> (359)
S3698

>  <Name> (359)
Nortriptyline hydrochloride

>  <Synonyms> (359)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (359)
Kv channels

>  <Form> (359)
hydrochloride

>  <CAS> (359)
894-71-3

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

$$$$
S3616 Asiaticoside.cdx
csChFnd80/07292009162D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8282    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 16  9  1  1  0  0  0
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 23 29  1  0  0  0  0
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 26 31  1  1  0  0  0
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 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
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 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
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 40 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
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 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> (360)
1763

>  <Formula> (360)
C48H78O19

>  <MolWeight> (360)
959.12152

>  <Cat> (360)
S3616

>  <Name> (360)
Asiaticoside

>  <Synonyms> (360)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (360)
Others

>  <Form> (360)
free base

>  <CAS> (360)
16830-15-2

>  <URL> (360)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/07292009162D

 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
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M  END
>  <Mol_ID> (361)
1764

>  <Formula> (361)
C30H52O4

>  <MolWeight> (361)
476.73148

>  <Cat> (361)
S3617

>  <Name> (361)
(20S)-Protopanaxatriol

>  <Synonyms> (361)
g-PPT, 20(S)-APPT

>  <Target> (361)
GR,ER

>  <Form> (361)
free base

>  <CAS> (361)
34080-08-5

>  <URL> (361)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (362)
1767

>  <Formula> (362)
C42H68N2O16

>  <MolWeight> (362)
856.99312

>  <Cat> (362)
S3622

>  <Name> (362)
Diammonium Glycyrrhizinate

>  <Synonyms> (362)
N/A

>  <Target> (362)
Others

>  <Form> (362)
ammonium salt 

>  <CAS> (362)
79165-06-3

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

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/07292009162D

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 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> (363)
1768

>  <Formula> (363)
C37H40N2O6

>  <MolWeight> (363)
608.7233

>  <Cat> (363)
S3611

>  <Name> (363)
(+)-Fangchinoline

>  <Synonyms> (363)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (363)
Others

>  <Form> (363)
free base

>  <CAS> (363)
436-77-1

>  <URL> (363)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/07292009162D

 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> (364)
1770

>  <Formula> (364)
C15H18O2

>  <MolWeight> (364)
230.30222

>  <Cat> (364)
S3615

>  <Name> (364)
Dehydrocostus Lactone

>  <Synonyms> (364)
N/A

>  <Target> (364)
 IKK¦Â

>  <Form> (364)
free base

>  <CAS> (364)
477-43-0

>  <URL> (364)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3626 Sesamol.cdx
csChFnd80/07292009162D

 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> (365)
1777

>  <Formula> (365)
C7H6O3

>  <MolWeight> (365)
138.12074

>  <Cat> (365)
S3626

>  <Name> (365)
Sesamol

>  <Synonyms> (365)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (365)
Others

>  <Form> (365)
free base

>  <CAS> (365)
533-31-3

>  <URL> (365)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/07292009162D

 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> (366)
1785

>  <Formula> (366)
C9H6O3

>  <MolWeight> (366)
162.14214

>  <Cat> (366)
S3675

>  <Name> (366)
Umbelliferone

>  <Synonyms> (366)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <CAS> (366)
93-35-6

>  <URL> (366)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/07292009162D

  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> (367)
1789

>  <Formula> (367)
C3H5NO4

>  <MolWeight> (367)
119.0761

>  <Cat> (367)
S3652

>  <Name> (367)
3-Nitropropionic acid

>  <Synonyms> (367)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (367)
mitochondrial respiratory Complex II succin

>  <Form> (367)
free base

>  <CAS> (367)
504-88-1

>  <URL> (367)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/07292009162D

 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> (368)
1794

>  <Formula> (368)
C14H18O4

>  <MolWeight> (368)
250.29032

>  <Cat> (368)
S3665

>  <Name> (368)
Trolox

>  <Synonyms> (368)
N/A

>  <Target> (368)
Vitamin

>  <Form> (368)
free base

>  <CAS> (368)
53188-07-1

>  <URL> (368)
http://www.selleckchem.com/products/trolox.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/07292009162D

 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> (369)
1821

>  <Formula> (369)
C12H11N5O

>  <MolWeight> (369)
241.24864

>  <Cat> (369)
S3658

>  <Name> (369)
O6-Benzylguanine

>  <Synonyms> (369)
O6-BG

>  <Target> (369)
O6-alkylguanine DNA alkyltransferase

>  <Form> (369)
free base

>  <CAS> (369)
19916-73-5

>  <URL> (369)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
Cinchonine.cdx
csChFnd80/07292009162D

 24 27  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    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
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    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
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1867

>  <Formula> (370)
C19H22N2O

>  <MolWeight> (370)
294.39078

>  <Cat> (370)
S2283

>  <Synonyms> (370)
N/A

>  <Target> (370)
Others

>  <Form> (370)
free base

>  <CAS> (370)
118-10-5

>  <URL> (370)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/07292009162D

 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
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   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 17  1  0  0  0  0
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 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (371)
1875

>  <Formula> (371)
C26H45NO6S

>  <MolWeight> (371)
499.7036

>  <Cat> (371)
S3654

>  <Name> (371)
Tauroursodeoxycholic Acid

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
free base

>  <CAS> (371)
14605-22-2

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

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/07292009162D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
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 17 18  2  0  0  0  0
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 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> (372)
1876

>  <Formula> (372)
C19H16O4

>  <MolWeight> (372)
308.32794

>  <Cat> (372)
S3938

>  <Name> (372)
Bisdemethoxycurcumin

>  <Synonyms> (372)
N/A

>  <Target> (372)
Others

>  <Form> (372)
free base

>  <CAS> (372)
33171-05-0

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

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/07292009162D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (373)
1878

>  <Formula> (373)
C16H16O4

>  <MolWeight> (373)
272.29584

>  <Cat> (373)
S3940

>  <Name> (373)
3'-Hydroxypterostilbene

>  <Synonyms> (373)
3'-HPT

>  <Target> (373)
Others

>  <Form> (373)
free base

>  <CAS> (373)
475231-21-1

>  <URL> (373)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/07292009162D

 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
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    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (374)
1880

>  <Formula> (374)
C16H14O4

>  <MolWeight> (374)
270.27996

>  <Cat> (374)
S3867

>  <Name> (374)
Cardamoni

>  <Synonyms> (374)
Alpinetin chalcone, cardamomin

>  <Target> (374)
NF-¦ÊB,Calcium Channel

>  <Form> (374)
free base

>  <CAS> (374)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/07292009162D

 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
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    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  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> (375)
1881

>  <Formula> (375)
C11H12O5

>  <MolWeight> (375)
224.20998

>  <Cat> (375)
S3981

>  <Name> (375)
Sinapinic Acid

>  <Synonyms> (375)
Sinapic acid

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
530-59-6

>  <URL> (375)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/07292009162D

 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
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    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 15 20  2  0  0  0  0
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 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1883

>  <Formula> (376)
C18H22O4

>  <MolWeight> (376)
302.36488

>  <Cat> (376)
S3984

>  <Name> (376)
Nordihydroguaiaretic acid

>  <Synonyms> (376)
N/A

>  <Target> (376)
lipoxygenase

>  <Form> (376)
free base

>  <CAS> (376)
500-38-9

>  <URL> (376)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/07292009162D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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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> (377)
1885

>  <Formula> (377)
C8H12N2

>  <MolWeight> (377)
136.19428

>  <Cat> (377)
S3956

>  <Name> (377)
Tetramethylpyrazine

>  <Synonyms> (377)
ligustrazine

>  <Target> (377)
PDE

>  <Form> (377)
free base

>  <CAS> (377)
1124-11-4

>  <URL> (377)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/07292009162D

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   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (378)
1889

>  <Formula> (378)
C63H98O29

>  <MolWeight> (378)
1319.43482

>  <Cat> (378)
S3814

>  <Name> (378)
Tubeimoside I

>  <Synonyms> (378)
Lobatoside H

>  <Target> (378)
Others

>  <Form> (378)
free base

>  <CAS> (378)
102040-03-9

>  <URL> (378)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (379)
1890

>  <Formula> (379)
C60H102O29

>  <MolWeight> (379)
1287.43448

>  <Cat> (379)
S3815

>  <Name> (379)
Mogroside V

>  <Synonyms> (379)
N/A

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <CAS> (379)
88901-36-4

>  <URL> (379)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (380)
1901

>  <Formula> (380)
C15H20O2

>  <MolWeight> (380)
232.3181

>  <Cat> (380)
S3829

>  <Name> (380)
Isoalantolactone

>  <Synonyms> (380)
N/A

>  <Target> (380)
Others

>  <CAS> (380)
470-17-7

>  <URL> (380)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/07292009162D

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   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
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  6  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 14 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 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
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 36 37  1  0  0  0  0
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 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> (381)
1902

>  <Formula> (381)
C30H18O10

>  <MolWeight> (381)
538.45792

>  <Cat> (381)
S3833

>  <Name> (381)
Amentoflavone

>  <Synonyms> (381)
Didemethyl Ginkgetin

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
1617-53-4

>  <URL> (381)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/07292009162D

 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
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    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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> (382)
1904

>  <Formula> (382)
C17H26O10

>  <MolWeight> (382)
390.38234

>  <Cat> (382)
S3835

>  <Name> (382)
Loganin

>  <Synonyms> (382)
Loganoside

>  <Target> (382)
AChE,BACE1,BChE

>  <Form> (382)
free base

>  <CAS> (382)
18524-94-2

>  <URL> (382)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/07292009162D

 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
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   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (383)
1905

>  <Formula> (383)
C17H26O4

>  <MolWeight> (383)
294.38594

>  <Cat> (383)
S3836

>  <Name> (383)
6-Gingerol

>  <Synonyms> (383)
CI-1011

>  <Target> (383)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (383)
free base

>  <CAS> (383)
23513-14-6

>  <URL> (383)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/07292009162D

 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
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    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
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  8 14  1  0  0  0  0
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 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1906

>  <Formula> (384)
C20H28O4

>  <MolWeight> (384)
332.43392

>  <Cat> (384)
S3838

>  <Name> (384)
Carnosic acid

>  <Synonyms> (384)
salvin

>  <Target> (384)
Others

>  <Form> (384)
free base

>  <CAS> (384)
639426

>  <URL> (384)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/07292009162D

 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
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 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (385)
1907

>  <Formula> (385)
C27H30O10

>  <MolWeight> (385)
514.5211

>  <Cat> (385)
S3840

>  <Name> (385)
Baohuoside I

>  <Synonyms> (385)
Icariside II

>  <Target> (385)
ROS

>  <CAS> (385)
113558-15-9

>  <URL> (385)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/07292009162D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  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
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1908

>  <Formula> (386)
C17H24O9

>  <MolWeight> (386)
372.36706

>  <Cat> (386)
S3841

>  <Name> (386)
Eleutheroside B

>  <Synonyms> (386)
syringin, Syringoside, Lilacin

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
118-34-3

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

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1913

>  <Formula> (387)
C19H17NaO6S

>  <MolWeight> (387)
396.38945

>  <Cat> (387)
S3766

>  <Name> (387)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (387)
N/A

>  <Target> (387)
CYP3A4

>  <Form> (387)
sodium salt

>  <CAS> (387)
69659-80-9

>  <URL> (387)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/07292009162D

 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> (388)
1918

>  <Formula> (388)
C8H13ClN2

>  <MolWeight> (388)
172.65522

>  <Cat> (388)
S3775

>  <Name> (388)
Ligustrazine hydrochloride

>  <Synonyms> (388)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (388)
Immunology & Inflammation

>  <Form> (388)
hydrochloride

>  <CAS> (388)
76494-51-4

>  <URL> (388)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/07292009162D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  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  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (389)
1920

>  <Formula> (389)
C8H8O4

>  <MolWeight> (389)
168.14672

>  <Cat> (389)
S3759

>  <Name> (389)
Norcantharidin

>  <Synonyms> (389)
Endothall anhydride

>  <Target> (389)
c-Met,EGFR

>  <Form> (389)
free base

>  <CAS> (389)
29745-04-8

>  <URL> (389)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/07292009162D

 56 62  0  0  0  0  0  0  0  0999 V2000
   13.4188    7.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6397    8.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2378    8.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3942    6.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4669    8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    9.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525    7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370    6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0407    7.5298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2614    9.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1891    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9009   10.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4672   10.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0969    8.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161    6.1235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8361    8.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0641    8.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1205    9.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9252   11.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    5.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6151    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3423   10.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2930    8.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1700   12.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    6.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0866    4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3665   11.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4538    9.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2428    7.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8709   13.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4802   13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9111    5.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2154    7.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    6.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0210    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7555    7.7137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5256    5.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.0986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4231    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    8.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8474    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    3.4990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2113    2.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    6.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9916    4.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984   10.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 14  1  0  0  0  0
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 40 42  1  0  0  0  0
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 12 56  1  1  0  0  0
M  END
>  <Mol_ID> (390)
1921

>  <Formula> (390)
C41H66O12

>  <MolWeight> (390)
750.95554

>  <Cat> (390)
S3914

>  <Name> (390)
¦Á-Hederin

>  <Synonyms> (390)
N/A

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
27013-91-8

>  <URL> (390)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/07292009162D

 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
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  4  1  0  0  0  0
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 14  8  1  0  0  0  0
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 21  9  1  0  0  0  0
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 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (391)
1922

>  <Formula> (391)
C19H24ClNO4

>  <MolWeight> (391)
365.85116

>  <Cat> (391)
S3758

>  <Name> (391)
Sinomenine hydrochloride

>  <Synonyms> (391)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (391)
Immunology & Inflammation

>  <Form> (391)
hydrochloride

>  <CAS> (391)
6080-33-7

>  <URL> (391)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/07292009162D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
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 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
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 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1928

>  <Formula> (392)
C26H30O7

>  <MolWeight> (392)
454.5122

>  <Cat> (392)
S3784

>  <Name> (392)
Obacunone

>  <Synonyms> (392)
N/A

>  <Target> (392)
Nrf2,Aromatase

>  <Form> (392)
free base

>  <CAS> (392)
751-03-1

>  <URL> (392)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/07292009162D

 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
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
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 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1929

>  <Formula> (393)
C20H20O4

>  <MolWeight> (393)
324.3704

>  <Cat> (393)
S3786

>  <Name> (393)
Glabridin

>  <Synonyms> (393)
Q-100692, KB-289522, LS-176045

>  <Target> (393)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (393)
free base

>  <CAS> (393)
59870-68-7

>  <URL> (393)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/07292009162D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (394)
1937

>  <Formula> (394)
C21H22O11

>  <MolWeight> (394)
450.39278

>  <Cat> (394)
S3932

>  <Name> (394)
Astilbin

>  <Synonyms> (394)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (394)
Immunology & Inflammation related

>  <Form> (394)
free base

>  <CAS> (394)
29838-67-3

>  <URL> (394)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/07292009162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (395)
1942

>  <Formula> (395)
C30H48O4

>  <MolWeight> (395)
472.69972

>  <Cat> (395)
S3837

>  <Name> (395)
Echinocystic acid

>  <Synonyms> (395)
N/A

>  <Target> (395)
Immunology & Inflammation

>  <Form> (395)
free base

>  <CAS> (395)
510-30-5

>  <URL> (395)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/07292009162D

  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> (396)
1954

>  <Formula> (396)
C6H6O3

>  <MolWeight> (396)
126.11004

>  <Cat> (396)
S3885

>  <Name> (396)
Pyrogallol

>  <Synonyms> (396)
1,2,3-trihydroxybenzene

>  <Target> (396)
ROS

>  <Form> (396)
free base

>  <CAS> (396)
87-66-1

>  <URL> (396)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/07292009162D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    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
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1960

>  <Formula> (397)
C11H6O3

>  <MolWeight> (397)
186.16354

>  <Cat> (397)
S3892

>  <Name> (397)
Isopsoralen

>  <Synonyms> (397)
angelicin

>  <Target> (397)
Immunology & Inflammation related

>  <Form> (397)
free base

>  <CAS> (397)
523-50-2

>  <URL> (397)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/07292009162D

 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> (398)
1966

>  <Formula> (398)
C10H8O4

>  <MolWeight> (398)
192.16812

>  <Cat> (398)
S3881

>  <Name> (398)
Scopoletin

>  <Synonyms> (398)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (398)
Immunology & Inflammation related

>  <Form> (398)
free base

>  <CAS> (398)
92-61-5

>  <URL> (398)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/07292009162D

 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> (399)
1972

>  <Formula> (399)
C24H26O6

>  <MolWeight> (399)
410.45964

>  <Cat> (399)
S3804

>  <Name> (399)
Alpha-Mangostin

>  <Synonyms> (399)
N/A

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
1551491

>  <URL> (399)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (400)
1974

>  <Formula> (400)
C19H18O11

>  <MolWeight> (400)
422.33962

>  <Cat> (400)
S3808

>  <Name> (400)
Mangiferin

>  <Synonyms> (400)
Alpizarin, Chinomin, Hedysarid

>  <Target> (400)
Others

>  <Form> (400)
free base

>  <CAS> (400)
4773-96-0

>  <URL> (400)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/07292009162D

104114  0  0  0  0  0  0  0  0999 V2000
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   10.5000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7124    5.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    5.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9249    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    6.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3497    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1373    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5622    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9870    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9870   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7746   10.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4119    8.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   10.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6244   10.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492    8.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   14.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0492   15.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6865   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1114   12.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.1114   14.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   15.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6865   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5363   15.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4119   11.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1995    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    7.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    8.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    8.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9000    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.0622    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
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 34104  1  1  0  0  0
M  END
>  <Mol_ID> (401)
1978

>  <Formula> (401)
C65H106O32

>  <MolWeight> (401)
1399.51794

>  <Cat> (401)
S3916

>  <Name> (401)
Macranthoidin B

>  <Synonyms> (401)
 Macranthoiside I

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
136849-88-2

>  <URL> (401)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3765 Picroside II.cdx
csChFnd80/07292009162D

 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
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M  END
>  <Mol_ID> (402)
1994

>  <Formula> (402)
C23H28O13

>  <MolWeight> (402)
512.46062

>  <Cat> (402)
S3765

>  <Name> (402)
Picroside II

>  <Synonyms> (402)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (402)
Immunology & Inflammation related

>  <Form> (402)
free base

>  <CAS> (402)
39012-20-9

>  <URL> (402)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (403)
1995

>  <Formula> (403)
C30H50O2

>  <MolWeight> (403)
442.7168

>  <Cat> (403)
S4754

>  <Name> (403)
Betulin

>  <Synonyms> (403)
betulinol, betuline, betulinic alcohol

>  <Target> (403)
Others

>  <Form> (403)
free base

>  <CAS> (403)
473-98-3

>  <URL> (403)
http://www.selleckchem.com/products/betulin.html

$$$$
LY2109761.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (404)
2002

>  <Formula> (404)
C26H27N5O2

>  <MolWeight> (404)
441.52488

>  <Cat> (404)
S2704

>  <Name> (404)
LY2109761

>  <Synonyms> (404)
N/A

>  <Target> (404)
TGF-beta/Smad

>  <Form> (404)
Free Base

>  <CAS> (404)
700874-71-1 

>  <URL> (404)
http://www.selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (405)
2003

>  <Formula> (405)
C23H17FN6O

>  <MolWeight> (405)
412.4190832

>  <Cat> (405)
S2788

>  <Name> (405)
Capmatinib (INCB28060)

>  <Synonyms> (405)
N/A

>  <Target> (405)
c-Met 

>  <Form> (405)
Free Base

>  <CAS> (405)
1029712-80-8

>  <URL> (405)
http://www.selleckchem.com/products/incb28060.html

$$$$
Aloperine.cdx
csChFnd80/07292009162D

 21 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  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
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 14 15  1  0  0  0  0
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 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (406)
2005

>  <Formula> (406)
C15H24N2

>  <MolWeight> (406)
232.36446

>  <Cat> (406)
S2420

>  <Name> (406)
Aloperine

>  <Synonyms> (406)
N/A 

>  <Target> (406)
Others

>  <Form> (406)
Free Base

>  <CAS> (406)
56293-29-9

>  <URL> (406)
http://www.selleckchem.com/products/aloperine.html

$$$$
Ibandronate sodium.cdx
csChFnd80/07292009162D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    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
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (407)
2009

>  <Formula> (407)
C9H25NNaO8P2

>  <MolWeight> (407)
360.233992

>  <Cat> (407)
S3148

>  <Name> (407)
Ibandronate sodium

>  <Synonyms> (407)
N/A 

>  <Target> (407)
Others

>  <Form> (407)
Sodium

>  <CAS> (407)
138926-19-9

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

$$$$
Thiamine hydrochloride.cdx
csChFnd80/07292009162D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (408)
2011

>  <Formula> (408)
C12H18Cl2N4OS

>  <MolWeight> (408)
337.26852

>  <Cat> (408)
S3211

>  <Name> (408)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (408)
N/A

>  <Target> (408)
Vitamin

>  <Form> (408)
Hydrochloride

>  <CAS> (408)
24539

>  <URL> (408)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/07292009162D

 24 26  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
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    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (409)
2018

>  <Formula> (409)
C18H18N2O4

>  <MolWeight> (409)
326.34652

>  <Cat> (409)
S8043

>  <Name> (409)
Scriptaid 

>  <Synonyms> (409)
Scriptide, GCK 1026

>  <Target> (409)
HDAC

>  <Form> (409)
Free Base

>  <CAS> (409)
287383-59-9

>  <URL> (409)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/07292009162D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    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
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.9927    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
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 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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 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> (410)
2020

>  <Formula> (410)
C17H13BrN4O

>  <MolWeight> (410)
369.21532

>  <Cat> (410)
S7039

>  <Name> (410)
PD168393

>  <Synonyms> (410)
N/A

>  <Target> (410)
EGFR

>  <Form> (410)
Free Base

>  <CAS> (410)
194423-15-9

>  <URL> (410)
https://www.selleckchem.com/products/pd168393.html

$$$$
10058-F4.cdx
csChFnd80/07292009162D

 16 17  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 C   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
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (411)
2023

>  <Formula> (411)
C12H11NOS2

>  <MolWeight> (411)
249.35184

>  <Cat> (411)
S7153

>  <Name> (411)
10058-F4

>  <Synonyms> (411)
N/A

>  <Target> (411)
c-Myc

>  <Form> (411)
Free Base

>  <CAS> (411)
403811-55-2

>  <URL> (411)
https://www.selleckchem.com/products/10058-f4.html

$$$$
EPZ004777.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (412)
2026

>  <Formula> (412)
C28H41N7O4

>  <MolWeight> (412)
539.66964

>  <Cat> (412)
S7353

>  <Name> (412)
EPZ004777

>  <Synonyms> (412)
N/A

>  <Target> (412)
Histone Methyltransferase

>  <Form> (412)
Free Base

>  <CAS> (412)
1338466-77-5

>  <URL> (412)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
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>  <Mol_ID> (413)
2027

>  <Formula> (413)
C29H37N5O3

>  <MolWeight> (413)
503.63578

>  <Cat> (413)
S7122

>  <Name> (413)
XL888

>  <Synonyms> (413)
N/A

>  <Target> (413)
HSP (e.g. HSP90)

>  <Form> (413)
Free Base

>  <CAS> (413)
1149705-71-4

>  <URL> (413)
https://www.selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
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>  <Mol_ID> (414)
2028

>  <Formula> (414)
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>  <MolWeight> (414)
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>  <Cat> (414)
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>  <Name> (414)
P276-00

>  <Synonyms> (414)
N/A

>  <Target> (414)
CDK

>  <Form> (414)
HCl

>  <CAS> (414)
920113-03-7

>  <URL> (414)
https://www.selleckchem.com/products/p276-00.html

$$$$
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172889-26-8

>  <URL> (415)
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C11H17N5O2

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N/A

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CDK

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Free Base

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220036-08-8

>  <URL> (416)
http://www.selleckchem.com/products/nu6027.html

$$$$
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>  <Mol_ID> (417)
2044

>  <Formula> (417)
C21H19N5O2S

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405.47286

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BAM7

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BAX Activator Molecule 7

>  <Target> (417)
Bcl-2

>  <Form> (417)
Free Base

>  <CAS> (417)
331244-89-4

>  <URL> (417)
http://www.selleckchem.com/products/bam7.html

$$$$
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>  <Mol_ID> (418)
2047

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C17H11Cl3N2O3

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S7135

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LDN-57444

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>  <Target> (418)
Proteasome

>  <Form> (418)
Free Base

>  <CAS> (418)
668467-91-2

>  <URL> (418)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
S3909 Catalpol.cdx
csChFnd80/07292009162D

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Catalpol

>  <Synonyms> (419)
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>  <Target> (419)
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>  <Form> (419)
free base

>  <CAS> (419)
2415-24-9

>  <URL> (419)
http://www.selleckchem.com/products/catalpol.html

$$$$
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   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (420)
2061

>  <Formula> (420)
C42H72O14

>  <MolWeight> (420)
801.01268

>  <Cat> (420)
S3923

>  <Name> (420)
Ginsenoside Rg1

>  <Synonyms> (420)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
22427-39-0

>  <URL> (420)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/07292009162D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    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 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (421)
2067

>  <Formula> (421)
C26H45NO6S

>  <MolWeight> (421)
499.7036

>  <Cat> (421)
S3865

>  <Name> (421)
Taurochenodeoxycholic acid

>  <Synonyms> (421)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (421)
Others

>  <Form> (421)
free base

>  <CAS> (421)
516-35-8

>  <URL> (421)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/07292009162D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9209    2.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6020    2.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8272    1.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1920    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594    3.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7380    3.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    2.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7722    5.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4295    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3429    0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    7.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    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  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (422)
2068

>  <Formula> (422)
C17H21NO3

>  <MolWeight> (422)
287.35354

>  <Cat> (422)
S3866

>  <Name> (422)
Galanthamine

>  <Synonyms> (422)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (422)
acetylcholinesterase

>  <Form> (422)
free base

>  <CAS> (422)
357-70-0

>  <URL> (422)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/07292009162D

 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> (423)
2070

>  <Formula> (423)
C8H8O4

>  <MolWeight> (423)
168.14672

>  <Cat> (423)
S3869

>  <Name> (423)
Methyl protocatechuate

>  <Synonyms> (423)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (423)
Others

>  <Form> (423)
free base

>  <CAS> (423)
2150-43-8

>  <URL> (423)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.3062    4.2163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5187    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062    2.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5187    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    6.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7374    8.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750    6.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315    9.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3876    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    2.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455    0.5972    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  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  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 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (424)
2075

>  <Formula> (424)
C21H26ClNO4

>  <MolWeight> (424)
391.88844

>  <Cat> (424)
S3854

>  <Name> (424)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (424)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (424)
Others

>  <Form> (424)
hydrochloride

>  <CAS> (424)
6024-85-7

>  <URL> (424)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/07292009162D

  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> (425)
2078

>  <Formula> (425)
C7H8O2

>  <MolWeight> (425)
124.13722

>  <Cat> (425)
S3857

>  <Name> (425)
4-Hydroxybenzyl alcohol

>  <Synonyms> (425)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
623-05-2

>  <URL> (425)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/07292009162D

 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> (426)
2080

>  <Formula> (426)
C8H10O3

>  <MolWeight> (426)
154.1632

>  <Cat> (426)
S3859

>  <Name> (426)
Vanillyl Alcohol

>  <Synonyms> (426)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
498-00-0

>  <URL> (426)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/07292009162D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (427)
2082

>  <Formula> (427)
C15H24N2O

>  <MolWeight> (427)
248.36386

>  <Cat> (427)
S3895

>  <Name> (427)
Sophoridine

>  <Synonyms> (427)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (427)
Others

>  <Form> (427)
free base

>  <CAS> (427)
6882-68-4

>  <URL> (427)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/07292009162D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    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
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (428)
2088

>  <Formula> (428)
C30H46O3

>  <MolWeight> (428)
454.68444

>  <Cat> (428)
S3902

>  <Name> (428)
Ursonic acid

>  <Synonyms> (428)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (428)
Others

>  <Form> (428)
free base

>  <CAS> (428)
6246-46-4

>  <URL> (428)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/07292009162D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (429)
2089

>  <Formula> (429)
C16H17NO4

>  <MolWeight> (429)
287.31048

>  <Cat> (429)
S3903

>  <Name> (429)
Lycorine

>  <Synonyms> (429)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (429)
acetylcholinesterase 

>  <Form> (429)
free base

>  <CAS> (429)
476-28-8

>  <URL> (429)
http://www.selleckchem.com/products/lycorine.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/07292009162D

 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> (430)
2101

>  <Formula> (430)
C15H14O4

>  <MolWeight> (430)
258.26926

>  <Cat> (430)
S4779

>  <Name> (430)
Menadiol Diacetate

>  <Synonyms> (430)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (430)
Others

>  <Form> (430)
free base

>  <CAS> (430)
573-20-6

>  <URL> (430)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/07292009162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    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    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
    3.6373    2.8000    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
    2.4249    0.7000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6 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
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (431)
2103

>  <Formula> (431)
C10H12O4

>  <MolWeight> (431)
196.19988

>  <Cat> (431)
S4781

>  <Name> (431)
Xanthoxyline

>  <Synonyms> (431)
Brevifolin

>  <Target> (431)
Others

>  <Form> (431)
free base

>  <CAS> (431)
90-24-4

>  <URL> (431)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/07292009162D

 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> (432)
2105

>  <Formula> (432)
C8H7NS

>  <MolWeight> (432)
149.21288

>  <Cat> (432)
S4783

>  <Name> (432)
Benzyl isothiocyanate

>  <Synonyms> (432)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
622-78-6

>  <URL> (432)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/07292009162D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    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
  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 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (433)
2113

>  <Formula> (433)
C10H7NO4

>  <MolWeight> (433)
205.16688

>  <Cat> (433)
S4774

>  <Name> (433)
Xanthurenic Acid

>  <Synonyms> (433)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (433)
mGlu2,mGlu3

>  <Form> (433)
free base

>  <CAS> (433)
59-00-7

>  <URL> (433)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/07292009162D

 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> (434)
2137

>  <Formula> (434)
C15H10O2

>  <MolWeight> (434)
222.2387

>  <Cat> (434)
S3967

>  <Name> (434)
Flavone

>  <Synonyms> (434)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
525-82-6

>  <URL> (434)
http://www.selleckchem.com/products/flavone.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/07292009162D

 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> (435)
2158

>  <Formula> (435)
C8H14O2S2

>  <MolWeight> (435)
206.32556

>  <Cat> (435)
S3996

>  <Name> (435)
Thioctic acid

>  <Synonyms> (435)
DL-¦Á-Lipoic Acid

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
1077-28-7

>  <URL> (435)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/07292009162D

 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
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 20 21  1  0  0  0  0
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 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> (436)
2173

>  <Formula> (436)
C30H50O5

>  <MolWeight> (436)
490.715

>  <Cat> (436)
S4981

>  <Name> (436)
Cyclogalegenol

>  <Synonyms> (436)
Astramembrangenin, Cyclosieversigenin

>  <Target> (436)
Telomerase

>  <CAS> (436)
78574-94-4

>  <URL> (436)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/07292009162D

 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
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   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5170    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003    6.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7343    3.5075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    2.1018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5218    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    7.0817    1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
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 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
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 24 30  1  0  0  0  0
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 34 40  1  0  0  0  0
 34 67  1  6  0  0  0
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 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
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 49 51  1  0  0  0  0
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 62 65  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
>  <Mol_ID> (437)
2175

>  <Formula> (437)
C48H78O20

>  <MolWeight> (437)
975.12092

>  <Cat> (437)
S3843

>  <Name> (437)
Madecassoside

>  <Synonyms> (437)
Asiaticoside A

>  <Target> (437)
Others

>  <Form> (437)
free base
free base
free bas

>  <CAS> (437)
34540-22-2

>  <URL> (437)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/07292009162D

 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> (438)
2181

>  <Formula> (438)
C10H14O2

>  <MolWeight> (438)
166.21696

>  <Cat> (438)
S4990

>  <Name> (438)
TBHQ

>  <Synonyms> (438)
Tert-butylhydroquinone

>  <Target> (438)
Nrf2

>  <Form> (438)
free base

>  <CAS> (438)
1948-33-0

>  <URL> (438)
http://selleckchem.com/products/tbhq.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/07292009162D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
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A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (439)
2208

>  <Formula> (439)
C6H5O5RS-

>  <MolWeight> (439)
189.1659

>  <Cat> (439)
S4881

>  <Name> (439)
Calcium Dobesilate

>  <Synonyms> (439)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (439)
Others

>  <CAS> (439)
20123-80-2

>  <URL> (439)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/07292009162D

 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
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    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 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> (440)
2216

>  <Formula> (440)
C32H40O8

>  <MolWeight> (440)
552.6552

>  <Cat> (440)
S3832

>  <Name> (440)
Euphorbiasteroid

>  <Synonyms> (440)
Euphorbia factor L1

>  <Target> (440)
Others

>  <Form> (440)
free base

>  <CAS> (440)
28649-59-4

>  <URL> (440)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/07292009162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    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
  3  7  1  0  0  0  0
  6  8  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  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (441)
2232

>  <Formula> (441)
C7H16N4O4S2

>  <MolWeight> (441)
284.35634

>  <Cat> (441)
S4885

>  <Name> (441)
Taurolidine

>  <Synonyms> (441)
Taurolin, Tauroline, Tauroflex

>  <Target> (441)
Anti-infection

>  <Form> (441)
free base

>  <CAS> (441)
19388-87-5

>  <URL> (441)
http://selleckchem.com/products/taurolidine.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/07292009162D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    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 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  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
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 14  1  1  0  0  0
 12 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 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
M  END
>  <Mol_ID> (442)
2245

>  <Formula> (442)
C26H43NO6

>  <MolWeight> (442)
465.62272

>  <Cat> (442)
S4958

>  <Name> (442)
Glycocholic acid

>  <Synonyms> (442)
cholylglycine, Glycocholate

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
475-31-0

>  <URL> (442)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/07292009162D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    5.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    5.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501    6.4224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155    7.7569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    6.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2892    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1330    6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    6.2957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3443    4.1965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7687    5.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    7.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1336    3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  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 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 20  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  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
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (443)
2253

>  <Formula> (443)
C27H31N7OS

>  <MolWeight> (443)
501.64634

>  <Cat> (443)
S4975

>  <Name> (443)
Fimasartan

>  <Synonyms> (443)
Kanarb

>  <Target> (443)
RAAS

>  <Form> (443)
free base

>  <CAS> (443)
247257-48-3

>  <URL> (443)
http://selleckchem.com/products/fimasartan.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/07292009162D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9212    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (444)
2270

>  <Formula> (444)
C28H48O6

>  <MolWeight> (444)
480.67712

>  <Cat> (444)
S3882

>  <Name> (444)
Brassinolide

>  <Synonyms> (444)
N/A

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
72962-43-7

>  <URL> (444)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (445)
2271

>  <Formula> (445)
C47H80O18

>  <MolWeight> (445)
933.1273

>  <Cat> (445)
S3785

>  <Name> (445)
Notoginsenoside R1

>  <Synonyms> (445)
Sanchinoside R1

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
80418-24-2

>  <URL> (445)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
GW 5074.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (446)
2280

>  <Formula> (446)
C15H8Br2INO2

>  <MolWeight> (446)
520.94199

>  <Cat> (446)
S2872

>  <Name> (446)
GW5074

>  <Synonyms> (446)
N/A

>  <Target> (446)
Raf

>  <Form> (446)
free base

>  <CAS> (446)
220904-83-6

>  <URL> (446)
http://selleckchem.com/products/gw5074.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (447)
2288

>  <Formula> (447)
C15H14O6

>  <MolWeight> (447)
290.26806

>  <Cat> (447)
S4722

>  <Name> (447)
(+)-Catechin

>  <Synonyms> (447)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (447)
Others

>  <Form> (447)
Free Base

>  <CAS> (447)
154-23-4

>  <URL> (447)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (448)
2292

>  <Formula> (448)
C31H42N6O4

>  <MolWeight> (448)
562.70298

>  <Cat> (448)
S1043

>  <Name> (448)
Tandutinib (MLN518)

>  <Synonyms> (448)
CT53518

>  <Target> (448)
Flt

>  <Form> (448)
Free Base

>  <CAS> (448)
387867-13-2

>  <URL> (448)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (449)
2293

>  <Formula> (449)
C22H24BrFN4O2

>  <MolWeight> (449)
475.3539632

>  <Cat> (449)
S1046

>  <Name> (449)
Vandetanib (ZD6474)

>  <Synonyms> (449)
N/A

>  <Target> (449)
VEGFR

>  <Form> (449)
Free Base

>  <CAS> (449)
443913-73-3

>  <URL> (449)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (450)
2302

>  <Formula> (450)
C17H15NO3

>  <MolWeight> (450)
281.3059

>  <Cat> (450)
S2893

>  <Name> (450)
NU7026

>  <Synonyms> (450)
N/A

>  <Target> (450)
DNA-PK

>  <Form> (450)
Free Base

>  <CAS> (450)
154447-35-5

>  <URL> (450)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (451)
2317

>  <Formula> (451)
C11H6F3NO2S

>  <MolWeight> (451)
273.2310496

>  <Cat> (451)
S8005

>  <Name> (451)
SMI-4a

>  <Synonyms> (451)
N/A

>  <Target> (451)
Pim

>  <Form> (451)
Free Base

>  <CAS> (451)
438190-29-5

>  <URL> (451)
http://www.selleckchem.com/products/smi-4a.html

$$$$
RGD peptide.cdx
csChFnd80/07292009162D

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    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  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  1  0  0  0  0
  6 12  2  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  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  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 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (452)
2320

>  <Formula> (452)
C12H22N6O6

>  <MolWeight> (452)
346.33968

>  <Cat> (452)
S8008

>  <Name> (452)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (452)
Arginine-Glycine-Aspartic Acid

>  <Target> (452)
Integrase

>  <Form> (452)
Free Base

>  <CAS> (452)
99896-85-2

>  <URL> (452)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
ACY-1215.cdx
csChFnd80/07292009162D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 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
 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
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (453)
2322

>  <Formula> (453)
C24H27N5O3

>  <MolWeight> (453)
433.50288

>  <Cat> (453)
S8001

>  <Name> (453)
ACY-1215

>  <Synonyms> (453)
N/A

>  <Target> (453)
HDAC

>  <Form> (453)
Free Base

>  <CAS> (453)
1316214-52-4

>  <URL> (453)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/07292009162D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 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
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (454)
2323

>  <Formula> (454)
C18H16ClN3O2

>  <MolWeight> (454)
341.79154

>  <Cat> (454)
S8003

>  <Name> (454)
PQ 401

>  <Synonyms> (454)
N/A

>  <Target> (454)
IGF-1R

>  <Form> (454)
Free Base

>  <CAS> (454)
196868-63-0

>  <URL> (454)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/07292009162D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    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
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   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
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    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  2  0  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  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 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 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (455)
2324

>  <Formula> (455)
C20H23N3O2S

>  <MolWeight> (455)
369.48052

>  <Cat> (455)
S8000

>  <Name> (455)
Tenovin-1

>  <Synonyms> (455)
N/A

>  <Target> (455)
p53

>  <Form> (455)
Free Base

>  <CAS> (455)
380315-80-0

>  <URL> (455)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/07292009162D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1188910-76-0

>  <URL> (456)
http://www.selleckchem.com/products/cep-32496.html

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Rac

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HCl

>  <CAS> (457)
1177865-17-6

>  <URL> (457)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Necrostatin-1.cdx
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C13H13N3OS

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Necrostatin-1

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N/A

>  <Target> (458)
TNF-alpha

>  <Form> (458)
Free Base

>  <CAS> (458)
4311-88-0

>  <URL> (458)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/07292009162D

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1257044-40-8

>  <URL> (459)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/07292009162D

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    3.6415   12.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664   12.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5817   14.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3972    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3060    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1592    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    2.8037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796   11.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    3.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1251    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2017    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4107    5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8356    3.6682    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
  3  5  1  6  0  0  0
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  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (460)
2348

>  <Formula> (460)
C42H56F2N8O6

>  <MolWeight> (460)
806.9408464

>  <Cat> (460)
S7015

>  <Name> (460)
Birinapant (TL32711)

>  <Synonyms> (460)
N/A

>  <Target> (460)
Caspase

>  <Form> (460)
Free Base

>  <CAS> (460)
1260251-31-7

>  <URL> (460)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
STATTIC.cdx
csChFnd80/07292009162D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (461)
2355

>  <Formula> (461)
C8H5NO4S

>  <MolWeight> (461)
211.1946

>  <Cat> (461)
S7024

>  <Name> (461)
Stattic

>  <Synonyms> (461)
N/A

>  <Target> (461)
STAT

>  <Form> (461)
Free Base

>  <CAS> (461)
19983-44-9

>  <URL> (461)
http://www.selleckchem.com/products/stattic.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/07292009162D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (462)
2358

>  <Formula> (462)
C12H30Br2N2

>  <MolWeight> (462)
362.188

>  <Cat> (462)
S4069

>  <Name> (462)
Hexamethonium Dibromide

>  <Synonyms> (462)
N/A

>  <Target> (462)
AChR

>  <Form> (462)
Dibromide

>  <CAS> (462)
55-97-0

>  <URL> (462)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
Butein.cdx
csChFnd80/07292009162D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    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
  7 11  2  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (463)
2361

>  <Formula> (463)
C15H12O5

>  <MolWeight> (463)
272.25278

>  <Cat> (463)
S8036

>  <Name> (463)
Butein

>  <Synonyms> (463)
N/A

>  <Target> (463)
EGFR

>  <Form> (463)
Free Base

>  <CAS> (463)
487-52-5

>  <URL> (463)
https://www.selleckchem.com/products/butein.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/07292009162D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Macitentan

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Endothelin Receptor

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Free Base

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441798-33-0

>  <URL> (464)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
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Embelin

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Embelic Acid

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IAP

>  <Form> (465)
Free Base

>  <CAS> (465)
550-24-3

>  <URL> (465)
https://www.selleckchem.com/products/embelin.html

$$$$
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2373

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C30H40ClN7O3S

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S1108

>  <Name> (466)
TAE684 (NVP-TAE684)

>  <Synonyms> (466)
N/A 

>  <Target> (466)
ALK 

>  <Form> (466)
Free Base

>  <CAS> (466)
761439-42-3

>  <URL> (466)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
untitled.cdx
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2376

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C21H16N6O2S2

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>  <Cat> (467)
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>  <Name> (467)
XL147 analogue

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SAR245408

>  <Target> (467)
PI3K 

>  <Form> (467)
Free Base

>  <CAS> (467)
956958-53-5

>  <URL> (467)
http://www.selleckchem.com/products/XL147.html

$$$$

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    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (468)
2378

>  <Formula> (468)
C20H19N5Na2O6

>  <MolWeight> (468)
471.3743

>  <Cat> (468)
S1135

>  <Name> (468)
Pemetrexed

>  <Synonyms> (468)
LY-231514

>  <Target> (468)
DHFR, DNA/RNA Synthesis

>  <Form> (468)
Disodium salt

>  <CAS> (468)
150399-23-8

>  <URL> (468)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/07292009162D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (469)
2380

>  <Formula> (469)
C16H15BrClN5O4S

>  <MolWeight> (469)
488.7434

>  <Cat> (469)
S1205

>  <Name> (469)
PIK-75 

>  <Synonyms> (469)
N/A

>  <Target> (469)
PI3K, DNA-PK

>  <Form> (469)
Hydrochloride

>  <CAS> (469)
372196-77-5

>  <URL> (469)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/07292009162D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (470)
2385

>  <Formula> (470)
C25H52NO4P

>  <MolWeight> (470)
461.658441

>  <Cat> (470)
S1037

>  <Name> (470)
Perifosine (KRX-0401)

>  <Synonyms> (470)
NSC639966

>  <Target> (470)
Akt

>  <Form> (470)
Free Base

>  <CAS> (470)
157716-52-4

>  <URL> (470)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/07292009162D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (471)
2386

>  <Formula> (471)
C20H16N2O4

>  <MolWeight> (471)
348.35204

>  <Cat> (471)
S1288

>  <Name> (471)
Camptothecin

>  <Synonyms> (471)
N/A

>  <Target> (471)
Topoisomerase

>  <Form> (471)
Free Base

>  <CAS> (471)
2114454

>  <URL> (471)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
D-glutamine.cdx
csChFnd80/07292009162D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  5 10  1  6  0  0  0
M  END
>  <Mol_ID> (472)
2388

>  <Formula> (472)
C5H10N2O3

>  <MolWeight> (472)
146.1445

>  <Cat> (472)
S1893

>  <Name> (472)
D-glutamine

>  <Synonyms> (472)
N/A

>  <Target> (472)
GluR

>  <Form> (472)
Free Base

>  <CAS> (472)
5959-95-5

>  <URL> (472)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/07292009162D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    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> (473)
2394

>  <Formula> (473)
C17H22BrNO3

>  <MolWeight> (473)
368.26548

>  <Cat> (473)
S1339

>  <Name> (473)
Galanthamine hydrobromide

>  <Synonyms> (473)
Reminyl

>  <Target> (473)
AChR
mAChRs

>  <Form> (473)
Hydrobromide

>  <CAS> (473)
19453

>  <URL> (473)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
bms-707035.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (474)
2397

>  <Formula> (474)
C18H11N3O2S

>  <MolWeight> (474)
333.36384

>  <Cat> (474)
S1360

>  <Name> (474)
GSK1059615

>  <Synonyms> (474)
N/A

>  <Target> (474)
PI3K, mTOR

>  <Form> (474)
Free Base

>  <CAS> (474)
958852-01-2

>  <URL> (474)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (475)
2405

>  <Formula> (475)
C26H37FN6O6S2

>  <MolWeight> (475)
612.7369832

>  <Cat> (475)
S1494

>  <Name> (475)
LY2228820

>  <Synonyms> (475)
N/A

>  <Target> (475)
p38 MAPK

>  <Form> (475)
Dimesylate

>  <CAS> (475)
862507-23-1

>  <URL> (475)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (476)
2406

>  <Formula> (476)
C23H43N3O5

>  <MolWeight> (476)
441.60462

>  <Cat> (476)
S1506

>  <Name> (476)
Perindopril Erbumine (Aceon)

>  <Synonyms> (476)
Perindopril, Coversyl

>  <Target> (476)
RAAS

>  <Form> (476)
t-Butylamine

>  <CAS> (476)
107133-36-8

>  <URL> (476)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/07292009162D

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    5.7786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 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  1  0  0  0  0
 17 13  2  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 23 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> (477)
2407

>  <Formula> (477)
C25H28N6O

>  <MolWeight> (477)
428.52942

>  <Cat> (477)
S1507

>  <Name> (477)
Irbesartan (Avapro)

>  <Synonyms> (477)
BMS-186295, SR-47436                                                                          

>  <Target> (477)
RAAS

>  <Form> (477)
Free Base

>  <CAS> (477)
138402-11-6

>  <URL> (477)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$

csChFnd80/07292009162D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.0095    7.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    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  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  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  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 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
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  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  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (478)
2413

>  <Formula> (478)
C28H38N12O6S

>  <MolWeight> (478)
670.74312

>  <Cat> (478)
S3165

>  <Name> (478)
Abacavir sulfate

>  <Synonyms> (478)
N/A 

>  <Target> (478)
Reverse Transcriptase

>  <Form> (478)
Sulfate

>  <CAS> (478)
188062-50-2

>  <URL> (478)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/07292009162D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (479)
2419

>  <Formula> (479)
C9H13N3O5

>  <MolWeight> (479)
243.21662

>  <Cat> (479)
S1648

>  <Name> (479)
Cytarabine

>  <Synonyms> (479)
N/A 

>  <Target> (479)
Others

>  <Form> (479)
Free Base

>  <CAS> (479)
147-94-4

>  <URL> (479)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/07292009162D

 10 10  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 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
    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    5.5903    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
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (480)
2423

>  <Formula> (480)
C7H9NO2

>  <MolWeight> (480)
139.15186

>  <Cat> (480)
S4067

>  <Name> (480)
Deferiprone

>  <Synonyms> (480)
N/A

>  <Target> (480)
Others

>  <Form> (480)
Free Base

>  <CAS> (480)
30652-11-0

>  <URL> (480)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/07292009162D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (481)
2426

>  <Formula> (481)
C4H7NaO2

>  <MolWeight> (481)
110.08695

>  <Cat> (481)
S1999

>  <Name> (481)
Sodium butyrate

>  <Synonyms> (481)
Butyric acid sodium salt

>  <Target> (481)
HDAC

>  <Form> (481)
Sodium Salt

>  <CAS> (481)
156-54-7

>  <URL> (481)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/07292009162D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (482)
2435

>  <Formula> (482)
C15H18N2O

>  <MolWeight> (482)
242.31622

>  <Cat> (482)
S2251

>  <Name> (482)
(-)-Huperzine A (HupA)

>  <Synonyms> (482)
N/A

>  <Target> (482)
AChR & GluR

>  <Form> (482)
Free Base

>  <CAS> (482)
102518-79-6

>  <URL> (482)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/07292009162D

 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  1  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
    1.2167    3.5000    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
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (483)
2447

>  <Formula> (483)
C5H10N2O3

>  <MolWeight> (483)
146.1445

>  <Cat> (483)
S1749

>  <Name> (483)
L-Glutamine

>  <Synonyms> (483)
N/A

>  <Target> (483)
Others

>  <Form> (483)
Free Base

>  <CAS> (483)
56-85-9

>  <URL> (483)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/07292009162D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (484)
2454

>  <Formula> (484)
C6H13Cl2N7O3

>  <MolWeight> (484)
302.11852

>  <Cat> (484)
S2560

>  <Name> (484)
Amiloride hydrochloride dihydrate

>  <Synonyms> (484)
MK-870

>  <Target> (484)
Sodium Channel

>  <Form> (484)
hydrochloride & dihydrate

>  <CAS> (484)
17440-83-4

>  <URL> (484)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/07292009162D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    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
    2.4207    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
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    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
    3.6289    2.1000    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
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 20 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
M  END
>  <Mol_ID> (485)
2459

>  <Formula> (485)
C25H29Cl3N2

>  <MolWeight> (485)
463.87016

>  <Cat> (485)
S1986

>  <Name> (485)
Meclizine dihydrochloride

>  <Synonyms> (485)
N/A

>  <Target> (485)
Others

>  <Form> (485)
Dihydrochloride

>  <CAS> (485)
1104-22-9

>  <URL> (485)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Flubendazole.cdx
csChFnd80/07292009162D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (486)
2466

>  <Formula> (486)
C16H12FN3O3

>  <MolWeight> (486)
313.2831832

>  <Cat> (486)
S1837

>  <Name> (486)
Flubendazole (Flutelmium)

>  <Synonyms> (486)
N/A 

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
31430-15-6

>  <URL> (486)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Etidronate.cdx
csChFnd80/07292009162D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (487)
2470

>  <Formula> (487)
C2H8O7P2

>  <MolWeight> (487)
206.028242

>  <Cat> (487)
S1857

>  <Name> (487)
Etidronate (Didronel)

>  <Synonyms> (487)
N/A 

>  <Target> (487)
phosphatase

>  <Form> (487)
Free Base

>  <CAS> (487)
2809-21-4

>  <URL> (487)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
CCT137690.cdx
csChFnd80/07292009162D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (488)
2473

>  <Formula> (488)
C26H31BrN8O

>  <MolWeight> (488)
551.48134

>  <Cat> (488)
S2744

>  <Name> (488)
CCT137690

>  <Synonyms> (488)
N/A

>  <Target> (488)
Aurora Kinase

>  <Form> (488)
Free Base

>  <CAS> (488)
1095382-05-0

>  <URL> (488)
http://www.selleckchem.com/products/cct137690.html

$$$$
Sodium ascorbate.cdx
csChFnd80/07292009162D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  2  0  0  0  0
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 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> (489)
2483

>  <Formula> (489)
C6H10NaO6

>  <MolWeight> (489)
201.12977

>  <Cat> (489)
S4245

>  <Name> (489)
Sodium ascorbate

>  <Synonyms> (489)
N/A

>  <Target> (489)
Vitamin

>  <Form> (489)
Sodium Salt

>  <CAS> (489)
134-03-2

>  <URL> (489)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/07292009162D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  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
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  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (490)
2485

>  <Formula> (490)
CH2Cl2Na2O6P2

>  <MolWeight> (490)
288.856042

>  <Cat> (490)
S4108

>  <Name> (490)
Clodronate Disodium

>  <Synonyms> (490)
N/A

>  <Target> (490)
Others

>  <Form> (490)
Disodium salt

>  <CAS> (490)
22560-50-5, 10596-23-3(free base)

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

$$$$
DBeQ.cdx
csChFnd80/07292009162D

 26 29  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
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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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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 13  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (491)
2487

>  <Formula> (491)
C22H20N4

>  <MolWeight> (491)
340.421

>  <Cat> (491)
S7199

>  <Name> (491)
DBeQ

>  <Synonyms> (491)
N/A

>  <Target> (491)
p97

>  <Form> (491)
Free Base

>  <CAS> (491)
177355-84-9

>  <URL> (491)
http://www.selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/07292009162D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    7.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0080    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9099    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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  4  6  1  0  0  0  0
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 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
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 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (492)
2488

>  <Formula> (492)
C25H34N6O3S

>  <MolWeight> (492)
498.64086

>  <Cat> (492)
S7010

>  <Name> (492)
GDC-0152

>  <Synonyms> (492)
N/A

>  <Target> (492)
IAP

>  <Form> (492)
Free Base

>  <CAS> (492)
873652-48-3

>  <URL> (492)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
PYR 41.cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (493)
2490

>  <Formula> (493)
C17H13N3O7

>  <MolWeight> (493)
371.30102

>  <Cat> (493)
S7129

>  <Name> (493)
PYR-41

>  <Synonyms> (493)
N/A

>  <Target> (493)
E1 Activating

>  <Form> (493)
Free Base

>  <CAS> (493)
418805-02-4

>  <URL> (493)
http://www.selleckchem.com/products/pyr-41.html

$$$$
BI-847325.cdx
csChFnd80/07292009162D

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2499

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c-Met

>  <Form> (497)
Free Base

>  <CAS> (497)
1221713-92-3

>  <URL> (497)
http://www.selleckchem.com/products/nps-1034.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (498)
2501

>  <Formula> (498)
C26H32ClN2O8PS

>  <MolWeight> (498)
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>  <Cat> (498)
S7423

>  <Name> (498)
KN-93 Phosphate

>  <Synonyms> (498)
N/A

>  <Target> (498)
CaMK

>  <Form> (498)
Free Base

>  <CAS> (498)
1188890-41-6

>  <URL> (498)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (499)
2506

>  <Formula> (499)
C16H14FIN4O3

>  <MolWeight> (499)
456.2102332

>  <Cat> (499)
S7553

>  <Name> (499)
GDC-0623

>  <Synonyms> (499)
G-868

>  <Target> (499)
MEK

>  <Form> (499)
Free Base

>  <CAS> (499)
1168091-68-6

>  <URL> (499)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (500)
2511

>  <Formula> (500)
C18H23N5NaO8P

>  <MolWeight> (500)
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>  <Cat> (500)
S7858

>  <Name> (500)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (500)
dbcAMP

>  <Target> (500)
PKA

>  <Form> (500)
sodium salt

>  <CAS> (500)
16980-89-5

>  <URL> (500)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
TP-0903.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (501)
2519

>  <Formula> (501)
C24H30ClN7O2S

>  <MolWeight> (501)
516.0587

>  <Cat> (501)
S7846

>  <Name> (501)
TP-0903

>  <Synonyms> (501)
N/A

>  <Target> (501)
TAM Receptor

>  <Form> (501)
Free Base

>  <CAS> (501)
1341200-45-0

>  <URL> (501)
http://www.selleckchem.com/products/tp-0903.html

$$$$
FLLL32.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (502)
2524

>  <Formula> (502)
C28H32O6

>  <MolWeight> (502)
464.55008

>  <Cat> (502)
S7259

>  <Name> (502)
FLLL32

>  <Synonyms> (502)
N/A

>  <Target> (502)
JAK

>  <Form> (502)
Free Base

>  <CAS> (502)
1226895-15-3

>  <URL> (502)
http://www.selleckchem.com/products/flll32.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/07292009162D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (503)
2527

>  <Formula> (503)
C26H44NNaO6S

>  <MolWeight> (503)
521.68543

>  <Cat> (503)
S7896

>  <Name> (503)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (503)
N/A

>  <Target> (503)
Antifection

>  <Form> (503)
sodium salt

>  <CAS> (503)
35807-85-3

>  <URL> (503)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/07292009162D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (504)
2529

>  <Formula> (504)
C25H31N3O4

>  <MolWeight> (504)
437.53134

>  <Cat> (504)
S7656

>  <Name> (504)
CPI-360

>  <Synonyms> (504)
N/A

>  <Target> (504)
Histone Methyltransferase

>  <Form> (504)
Free Base

>  <CAS> (504)
1802175-06-9

>  <URL> (504)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (505)
2530

>  <Formula> (505)
C25H24N6O3

>  <MolWeight> (505)
456.49646

>  <Cat> (505)
S7877

>  <Name> (505)
ONO-4059

>  <Synonyms> (505)
ONO-WG-307

>  <Target> (505)
BTK

>  <Form> (505)
Free Base

>  <CAS> (505)
1351635-67-0

>  <URL> (505)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Oleuropein.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (506)
2532

>  <Formula> (506)
C25H32O13

>  <MolWeight> (506)
540.51378

>  <Cat> (506)
S7867

>  <Name> (506)
Oleuropein

>  <Synonyms> (506)
N/A

>  <Target> (506)
ROS

>  <Form> (506)
Free Base

>  <CAS> (506)
32619-42-4

>  <URL> (506)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (507)
2533

>  <Formula> (507)
C39H67N5O7

>  <MolWeight> (507)
717.97858

>  <Cat> (507)
S7721

>  <Name> (507)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (507)
N/A

>  <Target> (507)
Microtubule Associated

>  <Form> (507)
Free Base

>  <CAS> (507)
474645-27-7

>  <URL> (507)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (508)
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>  <Formula> (508)
C14H15N5S

>  <MolWeight> (508)
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>  <Cat> (508)
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>  <Name> (508)
Dp44mT

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <CAS> (508)
152095-12-0

>  <URL> (508)
http://www.selleckchem.com/products/dp44mt.html

$$$$
PF-03084014.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (509)
2536

>  <Formula> (509)
C27H41F2N5O

>  <MolWeight> (509)
489.6441464

>  <Cat> (509)
S8018

>  <Name> (509)
PF-03084014 (PF-3084014)

>  <Synonyms> (509)
N/A

>  <Target> (509)
Gamma-secretase

>  <Form> (509)
Free Base

>  <CAS> (509)
1290543-63-3

>  <URL> (509)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (510)
2537

>  <Formula> (510)
C25H29N3O3

>  <MolWeight> (510)
419.51606

>  <Cat> (510)
S7912

>  <Name> (510)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (510)
N/A

>  <Target> (510)
PD-1/PD-L1

>  <Form> (510)
Free Base

>  <CAS> (510)
1675203-84-5

>  <URL> (510)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (511)
2538

>  <Formula> (511)
C24H16F3NO4

>  <MolWeight> (511)
439.3833496

>  <Cat> (511)
S7922

>  <Name> (511)
Tiplaxtinin (PAI-039)

>  <Synonyms> (511)
N/A

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <CAS> (511)
393105-53-8

>  <URL> (511)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
SBI-0206965.cdx
csChFnd80/07292009162D

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1624602-30-7

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http://www.selleckchem.com/products/vr23.html

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1429881-91-3

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http://www.selleckchem.com/products/unc-2025.html

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667463-85-6

>  <URL> (517)
http://www.selleck.cn/products/bio-acetoxime.html

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   16.9723   19.5990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3960   21.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6355    9.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    9.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2052    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0311   11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184   11.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 58 42  1  6  0  0  0
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 60 61  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 61 64  1  6  0  0  0
 59 65  1  1  0  0  0
 60 66  1  1  0  0  0
 62 67  1  1  0  0  0
 68 41  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 73 68  1  0  0  0  0
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 73 75  1  6  0  0  0
 71 76  1  6  0  0  0
 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (519)
2559

>  <Formula> (519)
C52H86O21

>  <MolWeight> (519)
1047.22664

>  <Cat> (519)
S5151

>  <Name> (519)
Gypenoside

>  <Synonyms> (519)
N/A

>  <Target> (519)
Others

>  <URL> (519)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/07292009162D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
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 10 11  2  0  0  0  0
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 13  1  1  0  0  0  0
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 14 15  2  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (520)
2561

>  <Formula> (520)
C21H25ClN2O2

>  <MolWeight> (520)
372.8884

>  <Cat> (520)
S8483

>  <Name> (520)
CBL0137(CBL-0137)

>  <Synonyms> (520)
CBLC137, Curaxin 137

>  <Target> (520)
FACT,p53,NF-¦ÊB 

>  <Form> (520)
hydrochloride

>  <CAS> (520)
1197397-89-9

>  <URL> (520)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/07292009162D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (521)
2565

>  <Formula> (521)
C13H22O3

>  <MolWeight> (521)
226.31198

>  <Cat> (521)
S5139

>  <Name> (521)
Methyl Dihydrojasmonate

>  <Synonyms> (521)
Hedione, Kharismal

>  <Target> (521)
Others

>  <Form> (521)
free base

>  <CAS> (521)
24851-98-7

>  <URL> (521)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/07292009162D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    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
  4  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
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (522)
2566

>  <Formula> (522)
C10H16O

>  <MolWeight> (522)
152.23344

>  <Cat> (522)
S5138

>  <Name> (522)
Citral

>  <Synonyms> (522)
Geranialdehyde

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
5392-40-5

>  <URL> (522)
http://www.selleckchem.com/products/citral.html

$$$$
S5103 lutein.cdx
csChFnd80/07292009162D

 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
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   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> (523)
2571

>  <Formula> (523)
C40H56O2

>  <MolWeight> (523)
568.87144

>  <Cat> (523)
S5103

>  <Name> (523)
lutein

>  <Synonyms> (523)
Xanthophyll, Xantofyl

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
127-40-2

>  <URL> (523)
http://www.selleckchem.com/products/iutein.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/07292009162D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    3.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (524)
2573

>  <Formula> (524)
C10H18O

>  <MolWeight> (524)
154.24932

>  <Cat> (524)
S3761

>  <Name> (524)
Eucalyptol

>  <Synonyms> (524)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (524)
Others

>  <Form> (524)
free base

>  <CAS> (524)
470-82-6

>  <URL> (524)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/07292009162D

 11 11  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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
M  END
>  <Mol_ID> (525)
2575

>  <Formula> (525)
C9H8O

>  <MolWeight> (525)
132.15922

>  <Cat> (525)
S3763

>  <Name> (525)
Cinnamaldehyde

>  <Synonyms> (525)
N/A

>  <Target> (525)
TRPA1

>  <Form> (525)
free base

>  <CAS> (525)
14371-10-9

>  <URL> (525)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
ONC212.cdx
csChFnd80/07292009162D

 32 36  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 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 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 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (526)
2579

>  <Formula> (526)
C24H23F3N4O

>  <MolWeight> (526)
440.4608296

>  <Cat> (526)
S8673

>  <Name> (526)
ONC212

>  <Synonyms> (526)
N/A

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
1807861-48-8

>  <URL> (526)
http://www.selleckchem.com/products/onc212.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/07292009162D

 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> (527)
2582

>  <Formula> (527)
C10H14O

>  <MolWeight> (527)
150.21756

>  <Cat> (527)
S3788

>  <Name> (527)
Carvacrol

>  <Synonyms> (527)
cymophenol

>  <Target> (527)
Others

>  <Form> (527)
free base

>  <CAS> (527)
499-75-2

>  <URL> (527)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/07292009162D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    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
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (528)
2586

>  <Formula> (528)
C10H16O

>  <MolWeight> (528)
152.23344

>  <Cat> (528)
S3853

>  <Name> (528)
Perillyl alcohol

>  <Synonyms> (528)
Perilla alcohol, Isocarveol

>  <Target> (528)
Others

>  <Form> (528)
free base

>  <CAS> (528)
536-59-4

>  <URL> (528)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/07292009162D

 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
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    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  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  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
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M  END
>  <Mol_ID> (529)
2588

>  <Formula> (529)
C16H30O

>  <MolWeight> (529)
238.4088

>  <Cat> (529)
S3871

>  <Name> (529)
Muscone

>  <Synonyms> (529)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (529)
Immunology & Inflammation

>  <Form> (529)
free base

>  <CAS> (529)
541-91-3

>  <URL> (529)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (530)
2591

>  <Formula> (530)
C12H20O2

>  <MolWeight> (530)
196.286

>  <Cat> (530)
S3893

>  <Name> (530)
Bornyl acetate

>  <Synonyms> (530)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (530)
Immunology & Inflammation

>  <Form> (530)
free base

>  <CAS> (530)
76-49-3

>  <URL> (530)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (531)
2592

>  <Formula> (531)
C5H10N2O3

>  <MolWeight> (531)
146.1445

>  <Cat> (531)
S3963

>  <Name> (531)
DL-Glutamine

>  <Synonyms> (531)
Glutamin, 2-amino-4-carbamoylbutanoic acid

>  <Target> (531)
Others

>  <Form> (531)
free base

>  <CAS> (531)
1825942

>  <URL> (531)
http://www.selleckchem.com/products/dl-glutamine.html

$$$$
WT161.cdx
csChFnd80/07292009162D

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2597

>  <Formula> (532)
C27H30N4O3

>  <MolWeight> (532)
458.5521

>  <Cat> (532)
S8495

>  <Name> (532)
WT161

>  <Synonyms> (532)
N/A

>  <Target> (532)
HDAC1,2,6

>  <Form> (532)
free base

>  <CAS> (532)
1206731-57-8

>  <URL> (532)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/07292009162D

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C21H14N6OS2

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BTSA1

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N/A

>  <Target> (533)
Bax

>  <Form> (533)
free base

>  <CAS> (533)
314761-14-3

>  <URL> (533)
http://www.selleckchem.com/products/btsa1.html

$$$$
NSC319726.cdx
csChFnd80/07292009162D

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C11H14N4S

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NSC319726

>  <Synonyms> (534)
N/A

>  <Target> (534)
p53

>  <Form> (534)
Free Base

>  <CAS> (534)
71555-25-4

>  <URL> (534)
http://www.selleckchem.com/products/nsc319726.html

$$$$
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csChFnd80/07292009162D

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M  END
>  <Mol_ID> (535)
2614

>  <Formula> (535)
C15H11ClN2OS

>  <MolWeight> (535)
302.77864

>  <Cat> (535)
S7176

>  <Name> (535)
SKI II

>  <Synonyms> (535)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (535)
S1P Receptor

>  <Form> (535)
Free Base

>  <CAS> (535)
312636-16-1

>  <URL> (535)
http://www.selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (536)
2618

>  <Formula> (536)
C17H15BrF2N4O3

>  <MolWeight> (536)
441.2268064

>  <Cat> (536)
S7007

>  <Name> (536)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (536)
N/A

>  <Target> (536)
MEK

>  <Form> (536)
Free Base

>  <CAS> (536)
606143-89-9

>  <URL> (536)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (537)
2619

>  <Formula> (537)
C16H24O4

>  <MolWeight> (537)
280.35936

>  <Cat> (537)
S7046

>  <Name> (537)
Brefeldin A 

>  <Synonyms> (537)
BFA

>  <Target> (537)
ATPase

>  <Form> (537)
Free Base

>  <CAS> (537)
20350-15-6

>  <URL> (537)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (538)
2620

>  <Formula> (538)
C17H12F9NO3S

>  <MolWeight> (538)
481.3327088

>  <Cat> (538)
S7076

>  <Name> (538)
T0901317

>  <Synonyms> (538)
N/A

>  <Target> (538)
Liver X Receptor

>  <Form> (538)
Free Base

>  <CAS> (538)
293754-55-9

>  <URL> (538)
http://www.selleckchem.com/products/t0901317.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/07292009162D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (539)
2625

>  <Formula> (539)
C16H10BrN3O2

>  <MolWeight> (539)
356.1735

>  <Cat> (539)
S7198

>  <Name> (539)
BIO

>  <Synonyms> (539)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (539)
GSK-3

>  <Form> (539)
Free Base

>  <CAS> (539)
667463-62-9

>  <URL> (539)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (540)
2626

>  <Formula> (540)
C18H19Na2O8P

>  <MolWeight> (540)
440.291961

>  <Cat> (540)
S7204

>  <Name> (540)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (540)
N/A

>  <Target> (540)
Microtubule Associated

>  <Form> (540)
Disodium salt

>  <CAS> (540)
168555-66-6

>  <URL> (540)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
RGFP966.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (541)
2630

>  <Formula> (541)
C21H19FN4O

>  <MolWeight> (541)
362.4001632

>  <Cat> (541)
S7229

>  <Name> (541)
RGFP966

>  <Synonyms> (541)
N/A

>  <Target> (541)
HDAC

>  <Form> (541)
Free Base

>  <CAS> (541)
1396841-57-8

>  <URL> (541)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (542)
2631

>  <Formula> (542)
C15H22N2O2

>  <MolWeight> (542)
262.34738

>  <Cat> (542)
S7243

>  <Name> (542)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (542)
N/A

>  <Target> (542)
Ferroptosis

>  <Form> (542)
Free Base

>  <CAS> (542)
347174-05-4

>  <URL> (542)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (543)
2633

>  <Formula> (543)
C15H14O3

>  <MolWeight> (543)
242.26986

>  <Cat> (543)
S7261

>  <Name> (543)
Beta-Lapachone

>  <Synonyms> (543)
¦Â-Lapachone, ARQ-501

>  <Target> (543)
Topoisomerase

>  <Form> (543)
Free Base

>  <CAS> (543)
4707-32-8

>  <URL> (543)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/07292009162D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (544)
2636

>  <Formula> (544)
C12H11N3O

>  <MolWeight> (544)
213.23524

>  <Cat> (544)
S8076

>  <Name> (544)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (544)
N/A

>  <Target> (544)
Dehydrogenase

>  <Form> (544)
Free Base

>  <CAS> (544)
91396-88-2

>  <URL> (544)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGI-1027.cdx
csChFnd80/07292009162D

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DNA Methyltransferase

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Free Base

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1020149-73-8

>  <URL> (545)
http://www.selleckchem.com/products/sgi-1027.html

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CRM1

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Free Base

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1333151-73-7

>  <URL> (546)
http://www.selleckchem.com/products/kpt-185.html

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CRM1

>  <Form> (547)
Free Base

>  <CAS> (547)
1421919-75-6

>  <URL> (547)
http://www.selleckchem.com/products/kpt-276.html

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terfenadine.cdx
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terfenadine

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>  <Form> (548)
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>  <CAS> (548)
50679-08-8

>  <URL> (548)
http://www.selleckchem.com/products/terfenadine.html

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1059734-66-5

>  <URL> (549)
http://www.selleckchem.com/products/bms-833923.html

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XL019

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JAK

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Free Base

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945755-56-6

>  <URL> (550)
http://www.selleckchem.com/products/xl019.html

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Tasisulam (LY573636)

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LY573636

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Caspase

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Free Base

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519055-62-0

>  <URL> (551)
http://www.selleckchem.com/products/tasisulam.html

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GSK2606414.cdx
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PERK

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1337531-36-8

>  <URL> (552)
http://www.selleckchem.com/products/gsk2606414.html

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csChFnd80/07292009162D

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>  <URL> (553)
http://www.selleckchem.com/products/jib-04.html

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Mdivi-1

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Dynamin

>  <Form> (554)
Free Base

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338967-87-6

>  <URL> (554)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (555)
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>  <Formula> (555)
C35H49F2N7O4

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>  <Cat> (555)
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>  <Name> (555)
MM-102

>  <Synonyms> (555)
HMTase Inhibitor IX

>  <Target> (555)
Histone Methyltransferase

>  <Form> (555)
Free Base

>  <CAS> (555)
1417329-24-8

>  <URL> (555)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (556)
2727

>  <Formula> (556)
C28H32N4O3

>  <MolWeight> (556)
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>  <Cat> (556)
S8057

>  <Name> (556)
Pacritinib (SB1518)

>  <Synonyms> (556)
N/A

>  <Target> (556)
JAK

>  <Form> (556)
Free Base

>  <CAS> (556)
937272-79-2

>  <URL> (556)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Sorafenib.cdx
csChFnd80/07292009162D

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C21H16ClF3N4O3

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Sorafenib

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>  <Target> (557)
Raf

>  <Form> (557)
Free Base

>  <CAS> (557)
284461-73-0

>  <URL> (557)
http://www.selleckchem.com/products/sorafenib.html

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csChFnd80/07292009162D

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C25H23N3O4S

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STF-118804

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N/A

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NAMPT

>  <Form> (558)
Free Base

>  <CAS> (558)
894187-61-2

>  <URL> (558)
http://www.selleckchem.com/products/stf-118804.html

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KPT-330.cdx
csChFnd80/07292009162D

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2737

>  <Formula> (559)
C17H11F6N7O

>  <MolWeight> (559)
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>  <Cat> (559)
S7252

>  <Name> (559)
Selinexor (KPT-330)

>  <Synonyms> (559)
N/A

>  <Target> (559)
CRM1

>  <Form> (559)
Free Base

>  <CAS> (559)
1393477-72-9

>  <URL> (559)
http://www.selleckchem.com/products/kpt-330.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/07292009162D

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C17H16O4

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Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (560)
CAPE, Phenylethyl Caffeate

>  <Target> (560)
NF-¦ÊB

>  <Form> (560)
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104594-70-9

>  <URL> (560)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
GSK2656157.cdx
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GSK2656157

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PERK

>  <Form> (561)
Free Base

>  <CAS> (561)
1337532-29-2

>  <URL> (561)
http://www.selleckchem.com/products/gsk2656157.html

$$$$
MK8745.cdx
csChFnd80/07292009162D

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885325-71-3

>  <URL> (562)
http://www.selleckchem.com/products/mk-8745.html

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315706-13-9

>  <URL> (563)
http://www.selleckchem.com/products/4egi-1.html

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343351-67-7

>  <URL> (564)
http://www.selleckchem.com/products/nsc697923.html

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phosphatase

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1164470-53-4

>  <URL> (565)
http://www.selleckchem.com/products/sal003.html

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>  <Target> (566)
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>  <URL> (566)
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
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 29 24  1  0  0  0  0
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M  END
>  <Mol_ID> (567)
2778

>  <Formula> (567)
C22H24Cl2N2O4

>  <MolWeight> (567)
451.34296

>  <Cat> (567)
S7400

>  <Name> (567)
ISRIB (trans-isomer)

>  <Synonyms> (567)
N/A

>  <Target> (567)
PERK

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/isrib-trans-isomer.html

$$$$
VER-49009.cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
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M  END
>  <Mol_ID> (568)
2788

>  <Formula> (568)
C19H18ClN3O4

>  <MolWeight> (568)
387.81692

>  <Cat> (568)
S7458

>  <Name> (568)
VER-49009

>  <Synonyms> (568)
CCT0129397

>  <Target> (568)
HSP

>  <Form> (568)
Free Base

>  <CAS> (568)
940289-57-6

>  <URL> (568)
http://www.selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/07292009162D

 25 26  0  0  0  0  0  0  0  0999 V2000
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 18 12  1  0  0  0  0
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M  END
>  <Mol_ID> (569)
2790

>  <Formula> (569)
C17H22Cl2N2O3S

>  <MolWeight> (569)
405.33918

>  <Cat> (569)
S7333

>  <Name> (569)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (569)
N/A

>  <Target> (569)
Rho

>  <Form> (569)
Free Base

>  <CAS> (569)
No

>  <URL> (569)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
LB 42708.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (570)
2793

>  <Formula> (570)
C30H27BrN4O2

>  <MolWeight> (570)
555.46498

>  <Cat> (570)
S7467

>  <Name> (570)
LB42708

>  <Synonyms> (570)
N/A

>  <Target> (570)
Transferase

>  <Form> (570)
Free Base

>  <CAS> (570)
226929-39-1

>  <URL> (570)
http://www.selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/07292009162D

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522629-08-9

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HSP 

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873436-91-0

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328968-36-1

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Kinesin

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Free Base

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1246529-32-7

>  <URL> (575)
http://www.selleckchem.com/products/mpi-0479605.html

$$$$
CCT007093.cdx
csChFnd80/07292009162D

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C15H12OS2

>  <MolWeight> (576)
272.38518

>  <Cat> (576)
S7485

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CCT007093

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N/A

>  <Target> (576)
Others

>  <Form> (576)
Free Base

>  <CAS> (576)
176957-55-4

>  <URL> (576)
http://www.selleckchem.com/products/cct007093.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/07292009162D

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>  <Formula> (577)
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Ascomycin (FK520)

>  <Synonyms> (577)
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>  <Target> (577)
Antifection

>  <Form> (577)
Free Base

>  <CAS> (577)
104987-12-4

>  <URL> (577)
http://www.selleckchem.com/products/ascomycin-fk520.html

$$$$
HS-173.cdx
csChFnd80/07292009162D

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HS-173

>  <Synonyms> (578)
N/A

>  <Target> (578)
PI3K

>  <Form> (578)
Free Base

>  <CAS> (578)
1276110-06-5

>  <URL> (578)
http://www.selleckchem.com/products/hs-173.html

$$$$
GSK923295.cdx
csChFnd80/07292009162D

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1088965-37-0

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Cysteine Protease

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197855-65-5

>  <URL> (580)
http://www.selleckchem.com/products/z-fa-fmk.html

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csChFnd80/07292009162D

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1364488-67-4

>  <URL> (581)
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747413-08-7

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>  <Mol_ID> (583)
2826

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C27H31NO4S

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S7177

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PF-543

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N/A

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S1P Receptor

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Free Base

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1415562-82-1

>  <URL> (583)
http://www.selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (584)
2827

>  <Formula> (584)
C21H21N3O2S

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379.47534

>  <Cat> (584)
S7104

>  <Name> (584)
AZD1208

>  <Synonyms> (584)
N/A

>  <Target> (584)
Pim

>  <Form> (584)
Free Base

>  <CAS> (584)
1204144-28-4

>  <URL> (584)
http://www.selleckchem.com/products/azd-1208.html

$$$$
CX-6258 HCl .cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (585)
2830

>  <Formula> (585)
C26H25Cl2N3O3

>  <MolWeight> (585)
498.401

>  <Cat> (585)
S7041

>  <Name> (585)
CX-6258 HCl

>  <Synonyms> (585)
N/A

>  <Target> (585)
Pim

>  <Form> (585)
Hydrochloride

>  <CAS> (585)
1353859-00-3

>  <URL> (585)
http://www.selleckchem.com/products/CX-6258.html

$$$$
LDC000067.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (586)
2833

>  <Formula> (586)
C18H18N4O3S

>  <MolWeight> (586)
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LDC000067

>  <Synonyms> (586)
LDC067

>  <Target> (586)
CDK

>  <Form> (586)
Free Base

>  <CAS> (586)
1073485-20-7

>  <URL> (586)
http://www.selleckchem.com/products/ldc000067.html

$$$$
INH6.cdx
csChFnd80/07292009162D

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CDK

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Free Base

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1169562-71-3

>  <URL> (591)
http://www.selleckchem.com/products/xl413-bms-863233.html

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N/A

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ERK

>  <Form> (592)
Free Base

>  <CAS> (592)
865362-74-9

>  <URL> (592)
http://www.selleckchem.com/products/fr180204.html

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MG149.cdx
csChFnd80/07292009162D

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MG149

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N/A

>  <Target> (593)
Histone Acetyltransferase

>  <Form> (593)
Free Base

>  <CAS> (593)
1243583-85-8

>  <URL> (593)
http://www.selleckchem.com/products/mg149.html

$$$$
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C28H30F2N2O2

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HO-3867

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STAT

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1172133-28-6

>  <URL> (594)
http://www.selleckchem.com/products/ho-3867.html

$$$$
PD173955 .cdx
csChFnd80/07292009162D

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260415-63-2

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http://www.selleckchem.com/products/pd173955.html

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 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (596)
2861

>  <Formula> (596)
C26H26F3N7O2

>  <MolWeight> (596)
525.5255496

>  <Cat> (596)
S7309

>  <Name> (596)
BAY 87-2243

>  <Synonyms> (596)
N/A

>  <Target> (596)
HIF

>  <Form> (596)
Free Base

>  <CAS> (596)
1227158-85-1

>  <URL> (596)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/07292009162D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 Cl  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
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 14  1  0  0  0  0
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M  END
>  <Mol_ID> (597)
2863

>  <Formula> (597)
C16H21ClIN3O4S

>  <MolWeight> (597)
513.77811

>  <Cat> (597)
S7332

>  <Name> (597)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (597)
N/A

>  <Target> (597)
Rho

>  <Form> (597)
Free Base

>  <CAS> (597)
1469337-91-4

>  <URL> (597)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
deltarasin.cdx
csChFnd80/07292009162D

 46 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (598)
2874

>  <Formula> (598)
C40H37N5O

>  <MolWeight> (598)
603.75468

>  <Cat> (598)
S7224

>  <Name> (598)
Deltarasin

>  <Synonyms> (598)
N/A

>  <Target> (598)
PDE

>  <Form> (598)
Free Base

>  <CAS> (598)
1440898-61-2

>  <URL> (598)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/07292009162D

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HSP990 (NVP-HSP990)

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N/A

>  <Target> (599)
HSP (e.g. HSP90)

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Free Base

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934343-74-5

>  <URL> (599)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
6H05.cdx
csChFnd80/07292009162D

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Rho

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No

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http://www.selleckchem.com/products/6h05.html

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>  <Mol_ID> (601)
2884

>  <Formula> (601)
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>  <Cat> (601)
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>  <Name> (601)
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>  <Synonyms> (601)
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>  <Target> (601)
PLK

>  <Form> (601)
Free Base

>  <CAS> (601)
1034616-18-6

>  <URL> (601)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/07292009162D

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>  <Form> (602)
Free Base

>  <CAS> (602)
1228108-65-3

>  <URL> (602)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (603)
2892

>  <Formula> (603)
C31H42FN3O12

>  <MolWeight> (603)
667.6764832

>  <Cat> (603)
S7312

>  <Name> (603)
Z-DEVD-FMK

>  <Synonyms> (603)
Caspase-3 Inhibitor

>  <Target> (603)
Caspase

>  <Form> (603)
Free Base

>  <CAS> (603)
210344-95-9

>  <URL> (603)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
LCL161.cdx
csChFnd80/07292009162D

 35 38  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> (604)
2896

>  <Formula> (604)
C26H33FN4O3S

>  <MolWeight> (604)
500.6286232

>  <Cat> (604)
S7009

>  <Name> (604)
LCL161

>  <Synonyms> (604)
N/A

>  <Target> (604)
IAP

>  <Form> (604)
Free Base

>  <CAS> (604)
1005342-46-0

>  <URL> (604)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/07292009162D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (605)
2897

>  <Formula> (605)
C15H17ClIN3O3

>  <MolWeight> (605)
449.67125

>  <Cat> (605)
S7331

>  <Name> (605)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (605)
N/A

>  <Target> (605)
Rho

>  <Form> (605)
Free Base

>  <CAS> (605)
1469337-95-8

>  <URL> (605)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
MG 101.cdx
csChFnd80/07292009162D

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  5 15  2  0  0  0  0
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M  END
>  <Mol_ID> (606)
2904

>  <Formula> (606)
C20H37N3O4

>  <MolWeight> (606)
383.52548

>  <Cat> (606)
S7386

>  <Name> (606)
MG-101 (ALLN)

>  <Synonyms> (606)
Calpain inhibitor-1

>  <Target> (606)
Cysteine Protease

>  <Form> (606)
Oxalate

>  <CAS> (606)
110044-82-1

>  <URL> (606)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
UMI-77 .cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (607)
2908

>  <Formula> (607)
C18H14BrNO5S2

>  <MolWeight> (607)
468.34146

>  <Cat> (607)
S7531

>  <Name> (607)
UMI-77

>  <Synonyms> (607)
N/A

>  <Target> (607)
Bcl-2

>  <Form> (607)
Free Base

>  <CAS> (607)
518303-20-3

>  <URL> (607)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (608)
2910

>  <Formula> (608)
C18H25N5S2

>  <MolWeight> (608)
375.5546

>  <Cat> (608)
S7619

>  <Name> (608)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (608)
N/A

>  <Target> (608)
Histone Methyltransferase

>  <Form> (608)
Free Base

>  <CAS> (608)
1271738-59-0

>  <URL> (608)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
G-749.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (609)
2914

>  <Formula> (609)
C25H25BrN6O2

>  <MolWeight> (609)
521.409

>  <Cat> (609)
S7545

>  <Name> (609)
G-749

>  <Synonyms> (609)
N/A

>  <Target> (609)
FLT3

>  <Form> (609)
Free Base

>  <CAS> (609)
1457983-28-6

>  <URL> (609)
http://www.selleckchem.com/products/g-749.html

$$$$
Nutlin-3b.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (610)
2926

>  <Formula> (610)
C30H30Cl2N4O4

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JAK

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1369761-01-2

>  <URL> (611)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

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521937-07-5

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http://www.selleckchem.com/products/cid755673.html

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Histone Methyltransferase

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1271738-62-5

>  <URL> (613)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

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936623-90-4

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http://www.selleckchem.com/products/lcz696.html

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JNK

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no

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http://www.selleckchem.com/products/dtp3.html

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1423715-09-6

>  <URL> (616)
http://www.selleckchem.com/products/sp2509.html

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>  <Mol_ID> (618)
2947

>  <Formula> (618)
C22H21N3O3S

>  <MolWeight> (618)
407.48544

>  <Cat> (618)
S7686

>  <Name> (618)
ML141

>  <Synonyms> (618)
CID-2950007

>  <Target> (618)
Rho

>  <Form> (618)
Free Base

>  <CAS> (618)
71203-35-5

>  <URL> (618)
http://www.selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (619)
2949

>  <Formula> (619)
C13H20Cl4N2O3

>  <MolWeight> (619)
394.1215

>  <Cat> (619)
S7612

>  <Name> (619)
PX-478 2HCl

>  <Synonyms> (619)
N/A

>  <Target> (619)
HIF

>  <Form> (619)
Dihydrochlorid

>  <CAS> (619)
685898-44-6

>  <URL> (619)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (620)
2950

>  <Formula> (620)
C22H22O8

>  <MolWeight> (620)
414.40528

>  <Cat> (620)
S7668

>  <Name> (620)
Picropodophyllin (PPP)

>  <Synonyms> (620)
AXL1717

>  <Target> (620)
IGF-1R

>  <Form> (620)
Free Base

>  <CAS> (620)
477-47-4

>  <URL> (620)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (621)
2951

>  <Formula> (621)
C17H13Cl2NO4

>  <MolWeight> (621)
366.19542

>  <Cat> (621)
S7679

>  <Name> (621)
YK-4-279

>  <Synonyms> (621)
N/A

>  <Target> (621)
DNA/RNA Synthesis

>  <Form> (621)
Free Base

>  <CAS> (621)
1037184-44-3

>  <URL> (621)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
SU 9516.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (622)
2954

>  <Formula> (622)
C13H11N3O2

>  <MolWeight> (622)
241.24534

>  <Cat> (622)
S7636

>  <Name> (622)
SU9516

>  <Synonyms> (622)
N/A

>  <Target> (622)
CDK

>  <Form> (622)
Free Base

>  <CAS> (622)
377090-84-1

>  <URL> (622)
http://www.selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/07292009162D

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ROS,CRM

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20069-09-4

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

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FAK

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1061353-68-1

>  <URL> (624)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

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1429651-50-2

>  <URL> (625)
http://www.selleckchem.com/products/hpob.html

$$$$
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EGFR

>  <Form> (626)
Free Base

>  <CAS> (626)
1092364-38-9

>  <URL> (626)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
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HDAC

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910462-43-0

>  <URL> (627)
http://www.selleckchem.com/products/4sc-202.html

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SecinH3.cdx
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>  <Mol_ID> (628)
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C24H20N4O4S

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SecinH3

>  <Synonyms> (628)
N/A

>  <Target> (628)
Others

>  <Form> (628)
Free Base

>  <CAS> (628)
853625-60-2

>  <URL> (628)
http://www.selleckchem.com/products/secinh3.html

$$$$
FTI 277 HCl.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (629)
2976

>  <Formula> (629)
C22H30ClN3O3S2

>  <MolWeight> (629)
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>  <Cat> (629)
S7465

>  <Name> (629)
FTI 277 HCl

>  <Synonyms> (629)
N/A

>  <Target> (629)
Transferase

>  <Form> (629)
hydrochloride salt

>  <CAS> (629)
180977-34-8

>  <URL> (629)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (630)
2977

>  <Formula> (630)
C21H19ClN4O2

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>  <Cat> (630)
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>  <Name> (630)
GKT137831

>  <Synonyms> (630)
N/A

>  <Target> (630)
NADPH oxidase

>  <Form> (630)
Free Base

>  <CAS> (630)
1218942-37-0

>  <URL> (630)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/07292009162D

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>  <Cat> (631)
S7720

>  <Name> (631)
SBE 13 HCl

>  <Synonyms> (631)
N/A

>  <Target> (631)
PLK

>  <Form> (631)
Hydrochloride

>  <CAS> (631)
1052532-15-6

>  <URL> (631)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Salirasib.cdx
csChFnd80/07292009162D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (632)
2980

>  <Formula> (632)
C22H30O2S

>  <MolWeight> (632)
358.5374

>  <Cat> (632)
S7684

>  <Name> (632)
Salirasib

>  <Synonyms> (632)
N/A

>  <Target> (632)
Rho

>  <Form> (632)
Free Base

>  <CAS> (632)
162520-00-5

>  <URL> (632)
http://www.selleckchem.com/products/salirasib.html

$$$$
Calpeptin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (633)
2992

>  <Formula> (633)
C20H30N2O4

>  <MolWeight> (633)
362.4632

>  <Cat> (633)
S7396

>  <Name> (633)
Calpeptin

>  <Synonyms> (633)
N/A

>  <Target> (633)
Cysteine Protease

>  <Form> (633)
Free Base

>  <CAS> (633)
117591-20-5

>  <URL> (633)
http://www.selleckchem.com/products/calpeptin.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (634)
3002

>  <Formula> (634)
C43H59NO17

>  <MolWeight> (634)
861.92506

>  <Cat> (634)
S7787

>  <Name> (634)
Docetaxel Trihydrate

>  <Synonyms> (634)
RP56976 (NSC 628503) Trihydrate

>  <Target> (634)
Microtubule Associated

>  <Form> (634)
Trihydrate

>  <CAS> (634)
148408-66-6

>  <URL> (634)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/07292009162D

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5/2H2O
M  END
>  <Mol_ID> (635)
3003

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>  <Cat> (635)
S7785

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Pemetrexed Disodium Hydrate

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LY-231514 Disodium Hydrate

>  <Target> (635)
DHFR

>  <Form> (635)
Disodium Hydrate

>  <CAS> (635)
357166-30-4

>  <URL> (635)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

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3006

>  <Formula> (636)
C22H28ClN7O3S

>  <MolWeight> (636)
506.02082

>  <Cat> (636)
S7782

>  <Name> (636)
Dasatinib Monohydrate

>  <Synonyms> (636)
BMS-354825 Monohydrate

>  <Target> (636)
Src

>  <Form> (636)
Monohydrate

>  <CAS> (636)
863127-77-9

>  <URL> (636)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
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csChFnd80/07292009162D

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>  <Mol_ID> (637)
3007

>  <Formula> (637)
C22H27FN4O2

>  <MolWeight> (637)
398.4737832

>  <Cat> (637)
S7781

>  <Name> (637)
Sunitinib

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SU11248

>  <Target> (637)
PDGFR

>  <Form> (637)
Free Base

>  <CAS> (637)
557795-19-4

>  <URL> (637)
http://www.selleckchem.com/products/sunitinib.html

$$$$
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csChFnd80/07292009162D

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>  <Mol_ID> (638)
3014

>  <Formula> (638)
C21H22Cl2FN5O

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(S)-crizotinib

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MTH1

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Free Base

>  <CAS> (638)
1374356-45-2

>  <URL> (638)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
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950455-15-9

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http://www.selleckchem.com/products/liproxstatin-1.html

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946518-60-1

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A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
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3026

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C70H96N10O8R

>  <MolWeight> (643)
1205.57344

>  <Cat> (643)
S7597

>  <Name> (643)
BV-6

>  <Synonyms> (643)
N/A

>  <Target> (643)
IAP

>  <Form> (643)
Free Base

>  <CAS> (643)
1001600-56-1

>  <URL> (643)
http://www.selleckchem.com/products/bv-6.html

$$$$
Purvalanol A.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (644)
3032

>  <Formula> (644)
C19H25ClN6O

>  <MolWeight> (644)
388.8944

>  <Cat> (644)
S7793

>  <Name> (644)
Purvalanol A

>  <Synonyms> (644)
N/A

>  <Target> (644)
CDK

>  <Form> (644)
Free Base

>  <CAS> (644)
212844-53-6

>  <URL> (644)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (645)
3036

>  <Formula> (645)
C14H19NO4

>  <MolWeight> (645)
265.30496

>  <Cat> (645)
S7409

>  <Name> (645)
Anisomycin

>  <Synonyms> (645)
Flagecidin 

>  <Target> (645)
JNK

>  <Form> (645)
Free Base

>  <CAS> (645)
22862-76-6

>  <URL> (645)
http://www.selleckchem.com/products/anisomycin.html

$$$$
D 4476.cdx
csChFnd80/07292009162D

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M  END
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C23H18N4O3

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D 4476

>  <Synonyms> (646)
N/A

>  <Target> (646)
Others

>  <Form> (646)
Free Base

>  <CAS> (646)
301836-43-1

>  <URL> (646)
http://www.selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (647)
3046

>  <Formula> (647)
C16H18Cl3N5O2

>  <MolWeight> (647)
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>  <Cat> (647)
S7808

>  <Name> (647)
AT7519 HCl

>  <Synonyms> (647)
N/A

>  <Target> (647)
CDK

>  <Form> (647)
Hydrochloride

>  <CAS> (647)
902135-91-5

>  <URL> (647)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Pyridostatin.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (648)
3049

>  <Formula> (648)
C33H33F3N8O7

>  <MolWeight> (648)
710.6597296

>  <Cat> (648)
S7444

>  <Name> (648)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (648)
N/A

>  <Target> (648)
DNA/RNA Synthesis

>  <Form> (648)
trifluoroacetat

>  <CAS> (648)
1085412-37-8

>  <URL> (648)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
BG45.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (649)
3052

>  <Formula> (649)
C11H10N4O

>  <MolWeight> (649)
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>  <Cat> (649)
S7689

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BG45

>  <Synonyms> (649)
N/A

>  <Target> (649)
HDAC

>  <Form> (649)
Free Base

>  <CAS> (649)
926259-99-6

>  <URL> (649)
http://www.selleckchem.com/products/bg45.html

$$$$
PLX3397.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (650)
3054

>  <Formula> (650)
C20H15ClF3N5

>  <MolWeight> (650)
417.8148096

>  <Cat> (650)
S7818

>  <Name> (650)
Pexidartinib (PLX3397)

>  <Synonyms> (650)
N/A

>  <Target> (650)
CSF-1R

>  <Form> (650)
Free Base

>  <CAS> (650)
1029044-16-3

>  <URL> (650)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (651)
3055

>  <Formula> (651)
C21H21F3IN3O2

>  <MolWeight> (651)
531.3100196

>  <Cat> (651)
S8041

>  <Name> (651)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (651)
XL518

>  <Target> (651)
MEK

>  <Form> (651)
Free Base

>  <CAS> (651)
934660-93-2

>  <URL> (651)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (652)
3063

>  <Formula> (652)
C29H41F3N8O9

>  <MolWeight> (652)
702.6792496

>  <Cat> (652)
S7077

>  <Name> (652)
Cilengitide trifluoroacetate

>  <Synonyms> (652)
EMD 121974, NSC 707544

>  <Target> (652)
Integrin

>  <Form> (652)
Trifluoroacetat

>  <CAS> (652)
188968-51-6

>  <URL> (652)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$

csChFnd80/07292009162D

 33 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (653)
3066

>  <Formula> (653)
C26H28N4O3

>  <MolWeight> (653)
444.52552

>  <Cat> (653)
S7921

>  <Name> (653)
DEL-22379

>  <Synonyms> (653)
N/A

>  <Target> (653)
ERK

>  <Form> (653)
Free Base

>  <CAS> (653)
181223-80-3

>  <URL> (653)
http://www.selleckchem.com/products/del-22379.html

$$$$
L-685,458.cdx
csChFnd80/07292009162D

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939981-39-2

>  <URL> (655)
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Spautin-1.cdx
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1262888-28-7

>  <URL> (656)
http://www.selleckchem.com/products/spautin-1.html

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3078

>  <Formula> (657)
C26H20ClN3O5

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S7898

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GSK621

>  <Synonyms> (657)
N/A

>  <Target> (657)
AMPK

>  <Form> (657)
Free Base

>  <CAS> (657)
1346607-05-3

>  <URL> (657)
http://www.selleckchem.com/products/gsk621.html

$$$$
ORY-1001.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (658)
3086

>  <Formula> (658)
C15H24Cl2N2

>  <MolWeight> (658)
303.27046

>  <Cat> (658)
S7795

>  <Name> (658)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (658)
N/A

>  <Target> (658)
Histone Demethylase

>  <Form> (658)
Dihydrochloride

>  <CAS> (658)
1431326-61-2

>  <URL> (658)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (659)
3087

>  <Formula> (659)
C19H22ClN5O

>  <MolWeight> (659)
371.86388

>  <Cat> (659)
S8117

>  <Name> (659)
GMX1778 (CHS828)

>  <Synonyms> (659)
N/A

>  <Target> (659)
NAMPT

>  <Form> (659)
Free Base

>  <CAS> (659)
200484-11-3

>  <URL> (659)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
EPI-001.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (660)
3091

>  <Formula> (660)
C21H27ClO5

>  <MolWeight> (660)
394.88908

>  <Cat> (660)
S7955

>  <Name> (660)
EPI-001

>  <Synonyms> (660)
N/A

>  <Target> (660)
Androgen Receptor

>  <Form> (660)
Free Base

>  <CAS> (660)
227947-06-0

>  <URL> (660)
http://www.selleckchem.com/products/epi-001.html

$$$$
Mitomycin C.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (661)
3103

>  <Formula> (661)
C15H18N4O5

>  <MolWeight> (661)
334.32722

>  <Cat> (661)
S8146

>  <Name> (661)
Mitomycin C

>  <Synonyms> (661)
N/A
N/A
N/A

>  <Target> (661)
DNA/RNA Synthesis

>  <Form> (661)
Free Base

>  <CAS> (661)
18451

>  <URL> (661)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/07292009162D

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431898-65-6

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http://www.selleckchem.com/products/nvp-tnks656.html

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926037-48-1

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M  END
>  <Mol_ID> (666)
3117

>  <Formula> (666)
C32H46O8

>  <MolWeight> (666)
558.70284

>  <Cat> (666)
S8165

>  <Name> (666)
Cucurbitacin B

>  <Synonyms> (666)
N/A

>  <Target> (666)
Microtubule Associated

>  <Form> (666)
Free Base

>  <CAS> (666)
6199-67-3

>  <URL> (666)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/07292009162D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (667)
3118

>  <Formula> (667)
C21H28FN3O7

>  <MolWeight> (667)
453.4613232

>  <Cat> (667)
S8102

>  <Name> (667)
Z-VAD(OH)-FMK

>  <Synonyms> (667)
N/A

>  <Target> (667)
Caspase

>  <Form> (667)
Free Base

>  <CAS> (667)
161401-82-7

>  <URL> (667)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (668)
3126

>  <Formula> (668)
C26H25F2N3O6

>  <MolWeight> (668)
513.4900064

>  <Cat> (668)
S7311

>  <Name> (668)
Q-VD-Oph

>  <Synonyms> (668)
N/A

>  <Target> (668)
Caspase

>  <Form> (668)
Free Base

>  <CAS> (668)
1135695-98-5

>  <URL> (668)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/07292009162D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (669)
3127

>  <Formula> (669)
C19H14O4

>  <MolWeight> (669)
306.31206

>  <Cat> (669)
S7951

>  <Name> (669)
STA-21

>  <Synonyms> (669)
N/A

>  <Target> (669)
STAT

>  <Form> (669)
Free Base

>  <CAS> (669)
111540-00-2

>  <URL> (669)
http://www.selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (670)
3131

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C21H27N5O3

>  <MolWeight> (670)
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>  <Cat> (670)
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>  <Name> (670)
CC-223

>  <Synonyms> (670)
N/A

>  <Target> (670)
mTOR

>  <Form> (670)
Free Base

>  <CAS> (670)
1228013-30-6

>  <URL> (670)
http://www.selleckchem.com/products/cc-223.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (671)
3136

>  <Formula> (671)
C29H33NO5

>  <MolWeight> (671)
475.57602

>  <Cat> (671)
S7911

>  <Name> (671)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (671)
N/A

>  <Target> (671)
PD-1/PD-L1

>  <Form> (671)
Free Base

>  <CAS> (671)
1675201-83-8

>  <URL> (671)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/07292009162D

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3137

>  <Formula> (672)
C22H21F2N3O

>  <MolWeight> (672)
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>  <Cat> (672)
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>  <Name> (672)
LJH685

>  <Synonyms> (672)
N/A

>  <Target> (672)
S6 Kinase

>  <Form> (672)
Free Base

>  <CAS> (672)
1627710-50-2

>  <URL> (672)
http://www.selleckchem.com/products/ljh685.html

$$$$
NSC348884.cdx
csChFnd80/07292009162D

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C38H40N10

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N/A

>  <Target> (673)
p53

>  <Form> (673)
Free Base

>  <CAS> (673)
81624-55-7

>  <URL> (673)
http://www.selleckchem.com/products/nsc348884.html

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HLCL-61.cdx
csChFnd80/07292009162D

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C23H25ClN2O

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S8209

>  <Name> (674)
HLCL-61 hydrochloride

>  <Synonyms> (674)
HLCL61

>  <Target> (674)
Histone Methyltransferase

>  <Form> (674)
Hydrochloride

>  <CAS> (674)
1158279-20-9

>  <URL> (674)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
RSL3.cdx
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3164

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C23H21ClN2O5

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>  <Cat> (675)
S8155

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RSL3

>  <Synonyms> (675)
N/A

>  <Target> (675)
Ferroptosis

>  <Form> (675)
Free Base

>  <CAS> (675)
1219810-16-8

>  <URL> (675)
http://www.selleckchem.com/products/rsl3.html

$$$$
PD0166285.cdx
csChFnd80/07292009162D

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3167

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C26H27Cl2N5O2

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PD0166285

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Wee1

>  <Form> (676)
Free Base

>  <CAS> (676)
185039-89-8

>  <URL> (676)
http://www.selleckchem.com/products/pd0166285.html

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CB1954.cdx
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Others

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Free Base

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21919-05-1

>  <URL> (677)
http://www.selleckchem.com/products/cb1954.html

$$$$
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178946-89-9

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http://www.selleckchem.com/products/c-dim12.html

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Casein Kinase

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186611-52-9

>  <URL> (680)
http://www.selleckchem.com/products/ic261.html

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TNF-alpha

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1622849-58-4

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http://www.selleckchem.com/products/gsk481.html

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A   61
m
A   62
m
A   63
m
A   64
n
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m=6-8;n<=5
M  END
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>  <Target> (682)
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>  <Form> (682)
Free Base

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25301-02-4

>  <URL> (682)
http://www.selleckchem.com/products/tyloxapol.html

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S8289

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NQDI-1

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N/A

>  <Target> (683)
Caspase

>  <Form> (683)
Free Base

>  <CAS> (683)
175026-96-7

>  <URL> (683)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
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Rho

>  <Form> (684)
Free Base

>  <CAS> (684)
436133-68-5

>  <URL> (684)
http://www.selleckchem.com/products/kobe0065.html

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M  END
>  <Mol_ID> (685)
3220

>  <Formula> (685)
C27H34ClNO2S

>  <MolWeight> (685)
472.08236

>  <Cat> (685)
S8236

>  <Name> (685)
MK-886 (L-663,536)

>  <Synonyms> (685)
L-663536

>  <Target> (685)
Lipoxygenase

>  <Form> (685)
Free Base

>  <CAS> (685)
118414-82-7

>  <URL> (685)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/07292009162D

 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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (686)
3229

>  <Formula> (686)
C22H30N6O4S

>  <MolWeight> (686)
474.5764

>  <Cat> (686)
S4684

>  <Name> (686)
Sildenafil

>  <Synonyms> (686)
Revatio, UK-92480, Viagra

>  <Target> (686)
PDE

>  <Form> (686)
Free Base

>  <CAS> (686)
139755-83-2

>  <URL> (686)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/07292009162D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (687)
3234

>  <Formula> (687)
C29H50O2

>  <MolWeight> (687)
430.7061

>  <Cat> (687)
S4686

>  <Name> (687)
Vitamin E

>  <Synonyms> (687)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (687)
COX,VEGFR

>  <Form> (687)
Free Base

>  <CAS> (687)
21590

>  <URL> (687)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/07292009162D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (688)
3237

>  <Formula> (688)
C26H27F4N3O7

>  <MolWeight> (688)
569.5020928

>  <Cat> (688)
S7775

>  <Name> (688)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (688)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (688)
Caspase

>  <Form> (688)
Free Base

>  <CAS> (688)
254750-02-2

>  <URL> (688)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/07292009162D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (689)
3239

>  <Formula> (689)
C15H10O4

>  <MolWeight> (689)
254.2375

>  <Cat> (689)
S8319

>  <Name> (689)
7,8-Dihydroxyflavone

>  <Synonyms> (689)
7,8-DHF

>  <Target> (689)
Trk receptor

>  <Form> (689)
Free Base

>  <CAS> (689)
38183-03-8

>  <URL> (689)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/07292009162D

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (690)
3240

>  <Formula> (690)
C26H28N4O4S

>  <MolWeight> (690)
492.58992

>  <Cat> (690)
S7625

>  <Name> (690)
MK-4827(Niraparib) tosylate

>  <Synonyms> (690)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (690)
PARP

>  <Form> (690)
4-?methylbenzen

>  <CAS> (690)
1038915-73-9

>  <URL> (690)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Fatostatin.cdx
csChFnd80/07292009162D

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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (691)
3246

>  <Formula> (691)
C18H19BrN2S

>  <MolWeight> (691)
375.32586

>  <Cat> (691)
S8284

>  <Name> (691)
Fatostatin

>  <Synonyms> (691)
Fatostatin A

>  <Target> (691)
Others

>  <Form> (691)
hydrobromide

>  <CAS> (691)
298197-04-3

>  <URL> (691)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/07292009162D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (692)
3247

>  <Formula> (692)
C24H24FN7O

>  <MolWeight> (692)
445.4920632

>  <Cat> (692)
S8292

>  <Name> (692)
Selonsertib (GS-4997)

>  <Synonyms> (692)
N/A

>  <Target> (692)
Caspase

>  <Form> (692)
Free Base

>  <CAS> (692)
1448428-04-3

>  <URL> (692)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/07292009162D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (693)
3248

>  <Formula> (693)
C10H12O2

>  <MolWeight> (693)
164.20108

>  <Cat> (693)
S4706

>  <Name> (693)
Eugenol

>  <Synonyms> (693)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (693)
Others

>  <Form> (693)
Free Base

>  <CAS> (693)
97-53-0

>  <URL> (693)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (694)
3250

>  <Formula> (694)
C23H22N4O3S2

>  <MolWeight> (694)
466.57578

>  <Cat> (694)
S8299

>  <Name> (694)
HA15

>  <Synonyms> (694)
N/A

>  <Target> (694)
Others

>  <Form> (694)
Free Base

>  <CAS> (694)
1609402-14-3

>  <URL> (694)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (695)
3251

>  <Formula> (695)
C28H50N4O7

>  <MolWeight> (695)
554.7192

>  <Cat> (695)
S7038

>  <Name> (695)
Epoxomicin (BU-4061T)

>  <Synonyms> (695)
N/A

>  <Target> (695)
Proteasome

>  <Form> (695)
Free Base

>  <CAS> (695)
134381-21-8

>  <URL> (695)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
PRIMA-1.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (696)
3255

>  <Formula> (696)
C9H15NO3

>  <MolWeight> (696)
185.2203

>  <Cat> (696)
S7723

>  <Name> (696)
PRIMA-1

>  <Synonyms> (696)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (696)
p53

>  <Form> (696)
Free Base

>  <CAS> (696)
5608-24-2

>  <URL> (696)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (697)
3257

>  <Formula> (697)
C28H29ClN4O3

>  <MolWeight> (697)
505.00786

>  <Cat> (697)
S7663

>  <Name> (697)
LY333531 HCl

>  <Synonyms> (697)
Ruboxistaurin

>  <Target> (697)
PKC

>  <Form> (697)
hydrochloride

>  <CAS> (697)
169939-93-9

>  <URL> (697)
http://www.selleckchem.com/products/ly333531.html

$$$$
MK-4101.cdx
csChFnd80/07292009162D

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  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13  6  1  0  0  0  0
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 14 17  1  0  0  0  0
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 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  8  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
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 25 26  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (698)
3262

>  <Formula> (698)
C24H24F5N5O

>  <MolWeight> (698)
493.472276

>  <Cat> (698)
S8200

>  <Name> (698)
MK-4101

>  <Synonyms> (698)
N/A

>  <Target> (698)
Hedgehog/Smoothened

>  <Form> (698)
Free Base

>  <CAS> (698)
935273-79-3

>  <URL> (698)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/07292009162D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (699)
3265

>  <Formula> (699)
C5H8NNaO4

>  <MolWeight> (699)
169.11109

>  <Cat> (699)
S4721

>  <Name> (699)
L-Glutamic acid monosodium salt

>  <Synonyms> (699)
Monosodium glutamate|MSG

>  <Target> (699)
Others

>  <Form> (699)
sodium salt

>  <CAS> (699)
142-47-2

>  <URL> (699)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/07292009162D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (700)
3266

>  <Formula> (700)
C8H12O4

>  <MolWeight> (700)
172.17848

>  <Cat> (700)
S4712

>  <Name> (700)
Diethylmaleate

>  <Target> (700)
Others

>  <Form> (700)
Free Base

>  <CAS> (700)
141-05-9

>  <URL> (700)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
Shikonin.cdx
csChFnd80/07292009162D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
 10  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (701)
3270

>  <Formula> (701)
C16H16O5

>  <MolWeight> (701)
288.29524

>  <Cat> (701)
S8279

>  <Name> (701)
Shikonin

>  <Synonyms> (701)
N/A

>  <Target> (701)
Others

>  <Form> (701)
Free Base

>  <CAS> (701)
517-89-5

>  <URL> (701)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    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    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
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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  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 10  1  0  0  0  0
 12 16  2  0  0  0  0
 14 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 15  2  0  0  0  0
 17 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (702)
3271

>  <Formula> (702)
C22H30N6O2

>  <MolWeight> (702)
410.5126

>  <Cat> (702)
S7221

>  <Name> (702)
GS-9620

>  <Synonyms> (702)
N/A

>  <Target> (702)
Others

>  <Form> (702)
Free Base

>  <CAS> (702)
1228585-88-3

>  <URL> (702)
http://www.selleckchem.com/products/gs-9620.html

$$$$
BAY-61-3606.cdx
csChFnd80/07292009162D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6835    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7918    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (703)
3275

>  <Formula> (703)
C20H20Cl2N6O3

>  <MolWeight> (703)
463.3172

>  <Cat> (703)
S7006

>  <Name> (703)
BAY-61-3606

>  <Synonyms> (703)
N/A

>  <Target> (703)
Syk

>  <Form> (703)
dihydrochloride

>  <CAS> (703)
648903-57-5

>  <URL> (703)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/07292009162D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8091    2.4013    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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 13  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (704)
3276

>  <Formula> (704)
C23H20N6O3

>  <MolWeight> (704)
428.4433

>  <Cat> (704)
S8246

>  <Name> (704)
RK-33

>  <Synonyms> (704)
N/A

>  <Target> (704)
DNA/RNA Synthesis

>  <Form> (704)
Free Base

>  <CAS> (704)
1070773-09-9

>  <URL> (704)
http://www.selleckchem.com/products/rk-33.html

$$$$
LOXO-101.cdx
csChFnd80/07292009162D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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 22 10  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
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 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (705)
3278

>  <Formula> (705)
C21H24F2N6O6S

>  <MolWeight> (705)
526.5136664

>  <Cat> (705)
S7960

>  <Name> (705)
LOXO-101(sulfate)

>  <Synonyms> (705)
N/A

>  <Target> (705)
Trk receptor

>  <Form> (705)
sulfate

>  <CAS> (705)
1223405-08-0

>  <URL> (705)
http://www.selleckchem.com/products/loxo-101.html

$$$$
RHPS4.cdx
csChFnd80/07292009162D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4597    5.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722    3.8150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 24  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  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
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (706)
3280

>  <Formula> (706)
C23H20F2N2O4S

>  <MolWeight> (706)
458.4777064

>  <Cat> (706)
S8118

>  <Name> (706)
RHPS 4 methosulfate

>  <Synonyms> (706)
NSC714187

>  <Target> (706)
Telomerase

>  <Form> (706)
methyl sulfate

>  <CAS> (706)
390362-78-4

>  <URL> (706)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/07292009162D

 20 19  0  0  0  0  0  0  0  0999 V2000
    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
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   10.9119    9.1000    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
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    4.8497    8.4000    0.0000 C   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
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    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    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  2  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (707)
3291

>  <Formula> (707)
C18H34O2

>  <MolWeight> (707)
282.46136

>  <Cat> (707)
S4707

>  <Name> (707)
Oleic Acid

>  <Synonyms> (707)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (707)
Others

>  <Form> (707)
Free Base

>  <CAS> (707)
112-80-1

>  <URL> (707)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/07292009162D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (708)
3294

>  <Formula> (708)
C18H20ClN5O4S

>  <MolWeight> (708)
437.9005

>  <Cat> (708)
S7518

>  <Name> (708)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (708)
N/A

>  <Target> (708)
Topoisomerase

>  <Form> (708)
hydrochloride

>  <CAS> (708)
175519-16-1

>  <URL> (708)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/07292009162D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (709)
3295

>  <Formula> (709)
C22H15F3N4O2

>  <MolWeight> (709)
424.3753096

>  <Cat> (709)
S8189

>  <Name> (709)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (709)
N/A

>  <Target> (709)
VEGFR

>  <Form> (709)
Free Base

>  <CAS> (709)
861875-60-7

>  <URL> (709)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
GGTI 298.cdx
csChFnd80/07292009162D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (710)
3298

>  <Formula> (710)
C29H34F3N3O5S

>  <MolWeight> (710)
593.6575696

>  <Cat> (710)
S7466

>  <Name> (710)
GGTI 298 TFA salt

>  <Synonyms> (710)
N/A

>  <Target> (710)
Transferase

>  <Form> (710)
trifluoroacetat

>  <CAS> (710)
1217457-86-7

>  <URL> (710)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/07292009162D

 19 21  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> (711)
3300

>  <Formula> (711)
C15H20O2

>  <MolWeight> (711)
232.3181

>  <Cat> (711)
S8318

>  <Name> (711)
Alantolactone

>  <Synonyms> (711)
helenin, helenine, Eupatal

>  <Target> (711)
Others

>  <Form> (711)
Free Base

>  <CAS> (711)
546-43-0

>  <URL> (711)
http://www.selleckchem.com/products/alantolactone.html

$$$$
BDA-366.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (712)
3305

>  <Formula> (712)
C24H29N3O4

>  <MolWeight> (712)
423.50476

>  <Cat> (712)
S7849

>  <Name> (712)
BDA-366

>  <Synonyms> (712)
N/A

>  <Target> (712)
Bcl-2

>  <Form> (712)
Free Base

>  <CAS> (712)
1909226-00-1

>  <URL> (712)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (713)
3306

>  <Formula> (713)
C38H47ClN4O4

>  <MolWeight> (713)
659.25718

>  <Cat> (713)
S7875

>  <Name> (713)
NVP-CGM097

>  <Synonyms> (713)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (713)
E3 Ligase

>  <Form> (713)
Free Base

>  <CAS> (713)
1313363-54-0

>  <URL> (713)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
CPI-1205.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (714)
3308

>  <Formula> (714)
C27H33F3N4O3

>  <MolWeight> (714)
518.5711296

>  <Cat> (714)
S8353

>  <Name> (714)
CPI-1205

>  <Synonyms> (714)
CPI 1205, CPI1205

>  <Target> (714)
Histone Methyltransferase

>  <Form> (714)
Free Base

>  <CAS> (714)
1621862-70-1

>  <URL> (714)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
NT157.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (715)
3313

>  <Formula> (715)
C16H14BrNO5S

>  <MolWeight> (715)
412.25506

>  <Cat> (715)
S8228

>  <Name> (715)
NT157

>  <Synonyms> (715)
N/A

>  <Target> (715)
IGF-1R

>  <Form> (715)
Free Base

>  <CAS> (715)
1384426-12-3

>  <URL> (715)
http://www.selleckchem.com/products/nt157.html

$$$$

csChFnd80/07292009162D

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HDAC

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Free Base

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537034-17-6

>  <URL> (716)
http://www.selleck.cn/products/bml210-cay10433.html

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MX69

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N/A

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Mdm2

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Free Base

>  <CAS> (717)
1005264-47-0

>  <URL> (717)
http://www.selleckchem.com/products/mx69.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/07292009162D

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3330

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Etomoxir (Na salt)

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N/A

>  <Target> (718)
Transferase

>  <Form> (718)
sodium salt

>  <CAS> (718)
828934-41-4

>  <URL> (718)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
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C25H30N6O2

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>  <Name> (719)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (719)
N/A

>  <Target> (719)
FGFR

>  <Form> (719)
Free Base

>  <CAS> (719)
1346242-81-6

>  <URL> (719)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
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HSP

>  <Form> (720)
Free Base

>  <CAS> (720)
1054543-47-3

>  <URL> (720)
http://www.selleckchem.com/products/apoptozole.html

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p53

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5291-32-7

>  <URL> (721)
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CeMMEC1 HCl

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N/A

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DNA/RNA Synthesis

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hydrochloride

>  <CAS> (722)
440662-09-9(free base)

>  <URL> (722)
http://www.selleckchem.com/products/cemmec1.html

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1001908-89-9

>  <URL> (723)
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$$$$
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329689-23-8

>  <URL> (724)
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csChFnd80/07292009162D

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3353

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Gamma-secretase

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Free Base

>  <CAS> (725)
1421438-81-4

>  <URL> (725)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/07292009162D

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3354

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C9H10O5

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198.1727

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S4741

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Danshensu

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Salvianic acid A

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P450

>  <Form> (726)
Free Base

>  <CAS> (726)
76822-21-4

>  <URL> (726)
http://www.selleckchem.com/products/danshensu.html

$$$$
Capsazepine.cdx
csChFnd80/07292009162D

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3356

>  <Formula> (727)
C19H21ClN2O2S

>  <MolWeight> (727)
376.90024

>  <Cat> (727)
S8137

>  <Name> (727)
Capsazepine

>  <Synonyms> (727)
N/A

>  <Target> (727)
TRPV

>  <Form> (727)
Free Base

>  <CAS> (727)
138977-28-3

>  <URL> (727)
http://www.selleckchem.com/products/capsazepine.html

$$$$
GSK583.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (728)
3359

>  <Formula> (728)
C20H19FN4O2S

>  <MolWeight> (728)
398.4538632

>  <Cat> (728)
S8261

>  <Name> (728)
GSK583

>  <Synonyms> (728)
N/A

>  <Target> (728)
NF-¦ÊB

>  <Form> (728)
Free Base

>  <CAS> (728)
1346547-00-9

>  <URL> (728)
http://www.selleckchem.com/products/gsk583.html

$$$$
KRIBB11.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (729)
3365

>  <Formula> (729)
C13H12N6O2

>  <MolWeight> (729)
284.27338

>  <Cat> (729)
S8402

>  <Name> (729)
KRIBB11

>  <Synonyms> (729)
N/A

>  <Target> (729)
HSP (e.g. HSP90)

>  <Form> (729)
Free Base

>  <CAS> (729)
342639-96-7

>  <URL> (729)
http://www.selleckchem.com/products/kribb11.html

$$$$
Importazole.cdx
csChFnd80/07292009162D

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>  <Formula> (730)
C20H22N4

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>  <Cat> (730)
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>  <Name> (730)
Importazole

>  <Synonyms> (730)
N/A

>  <Target> (730)
Others

>  <Form> (730)
Free Base

>  <CAS> (730)
662163-81-7

>  <URL> (730)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/07292009162D

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3371

>  <Formula> (731)
C5H6BrN3O5

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268.02224

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S8405

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RRx-001

>  <Synonyms> (731)
N/A

>  <Target> (731)
Dehydrogenase

>  <Form> (731)
Free Base

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925206-65-1

>  <URL> (731)
http://www.selleckchem.com/products/rrx-001.html

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PNU-74654.cdx
csChFnd80/07292009162D

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3372

>  <Formula> (732)
C19H16N2O3

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S8429

>  <Name> (732)
PNU-74654

>  <Synonyms> (732)
N/A

>  <Target> (732)
Wnt/beta-catenin

>  <Form> (732)
Free Base

>  <CAS> (732)
113906-27-7

>  <URL> (732)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
LY2857785.cdx
csChFnd80/07292009162D

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3378

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CDK

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Free Base

>  <CAS> (733)
1619903-54-6

>  <URL> (733)
http://www.selleckchem.com/products/ly2857785.html

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csChFnd80/07292009162D

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>  <Mol_ID> (734)
3379

>  <Formula> (734)
C15H14BrNO3S2

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>  <Cat> (734)
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BH3I-1

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N/A

>  <Target> (734)
Bcl-2

>  <Form> (734)
Free Base

>  <CAS> (734)
300817-68-9

>  <URL> (734)
http://www.selleckchem.com/products/bh3i-1.html

$$$$
JTE-013.cdx
csChFnd80/07292009162D

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S1P Receptor

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Free Base

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383150-41-2

>  <URL> (735)
http://www.selleckchem.com/products/jte-013.html

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CC-122.cdx
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Avadomide(CC-122)

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N/A

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E3 Ligase

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Free Base

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1015474-32-4

>  <URL> (736)
http://www.selleckchem.com/products/cc-122.html

$$$$
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csChFnd80/07292009162D

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C25H23ClN6O3

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ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (737)
N/A

>  <Target> (737)
BTK

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hydrochloride

>  <CAS> (737)
1439901-97-9

>  <URL> (737)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/07292009162D

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N/A

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Sirtuin

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Free Base

>  <CAS> (738)
1105698-15-4

>  <URL> (738)
http://www.selleckchem.com/products/salermide.html

$$$$
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3393

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N/A

>  <Target> (739)
Epigenetic Reader Domain

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Free Base

>  <CAS> (739)
1445993-26-9

>  <URL> (739)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

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3399

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C22H12BrN3O4S

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Bioymifi

>  <Synonyms> (740)
N/A

>  <Target> (740)
TNF-alpha

>  <Form> (740)
Free Base

>  <CAS> (740)
1420071-30-2

>  <URL> (740)
http://www.selleckchem.com/products/bioymifi.html

$$$$
B02.cdx
csChFnd80/07292009162D

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3403

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B02

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N/A

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DNA/RNA Synthesis

>  <Form> (741)
Free Base

>  <CAS> (741)
1290541-46-6

>  <URL> (741)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (742)
3404

>  <Formula> (742)
C23H26Cl2N2O2S

>  <MolWeight> (742)
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>  <Cat> (742)
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>  <Name> (742)
OTS964

>  <Synonyms> (742)
N/A

>  <Target> (742)
Others

>  <Form> (742)
dihydrochloride

>  <CAS> (742)
1338545-07-5(HCl salt)

>  <URL> (742)
http://www.selleckchem.com/products/ots964.html

$$$$
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M  END
>  <Mol_ID> (743)
3407

>  <Formula> (743)
C18H12N4O3

>  <MolWeight> (743)
332.31288

>  <Cat> (743)
S8426

>  <Name> (743)
10074-G5

>  <Synonyms> (743)
N/A

>  <Target> (743)
c-Myc

>  <Form> (743)
Free Base

>  <CAS> (743)
413611-93-5

>  <URL> (743)
http://www.selleckchem.com/products/10074-g5.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (744)
3411

>  <Formula> (744)
C24H27NO5S

>  <MolWeight> (744)
441.53988

>  <Cat> (744)
S8432

>  <Name> (744)
Troglitazone (CS-045)

>  <Synonyms> (744)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (744)
PPAR

>  <Form> (744)
Free Base

>  <CAS> (744)
97322-87-7

>  <URL> (744)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (745)
3414

>  <Formula> (745)
C20H23ClN6O2

>  <MolWeight> (745)
414.88862

>  <Cat> (745)
S8523

>  <Name> (745)
GSK2256098

>  <Synonyms> (745)
GTPL7939

>  <Target> (745)
FAK

>  <Form> (745)
Free Base

>  <CAS> (745)
1224887-10-8

>  <URL> (745)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
Cl-amidine.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (746)
3421

>  <Formula> (746)
C16H20ClF3N4O4

>  <MolWeight> (746)
424.8026096

>  <Cat> (746)
S8141

>  <Name> (746)
Cl-amidine

>  <Synonyms> (746)
N/A

>  <Target> (746)
Immunology & Inflammation related

>  <Form> (746)
trifluoroacetate

>  <CAS> (746)
1043444-18-3

>  <URL> (746)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
KPT-8602.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (747)
3426

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>  <Cat> (747)
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>  <Name> (747)
KPT-8602

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Eltanexor

>  <Target> (747)
XPO1

>  <Form> (747)
free base

>  <CAS> (747)
1642300-52-4

>  <URL> (747)
http://www.selleckchem.com/products/kpt-8602.html

$$$$
TAS-102.cdx
csChFnd80/07292009162D

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>  <URL> (748)
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1629268-00-3

>  <URL> (749)
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>  <Mol_ID> (750)
3429

>  <Formula> (750)
C58H78N8O8

>  <MolWeight> (750)
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>  <Cat> (750)
S7362

>  <Name> (750)
AZD5582

>  <Synonyms> (750)
N/A

>  <Target> (750)
cIAP, XIAP,  cIAP2

>  <Form> (750)
free base

>  <CAS> (750)
1258392-53-8

>  <URL> (750)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (751)
3430

>  <Formula> (751)
C18H24Cl2N6O

>  <MolWeight> (751)
411.32876

>  <Cat> (751)
S8366

>  <Name> (751)
CRT0066101

>  <Synonyms> (751)
N/A

>  <Target> (751)
PKD1,PKD3,PKD2

>  <Form> (751)
dihydrochloride 

>  <CAS> (751)
1883545-60-5

>  <URL> (751)
http://www.selleckchem.com/products/crt0066101.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (752)
3432

>  <Formula> (752)
C20H30N4O11

>  <MolWeight> (752)
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>  <Cat> (752)
S7901

>  <Name> (752)
Ac-DEVD-CHO

>  <Synonyms> (752)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (752)
Caspase

>  <Form> (752)
free base

>  <CAS> (752)
169332-60-9

>  <URL> (752)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
AD80.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (753)
3435

>  <Formula> (753)
C22H19F4N7O

>  <MolWeight> (753)
473.4261728

>  <Cat> (753)
S8518

>  <Name> (753)
AD80

>  <Synonyms> (753)
N/A

>  <Target> (753)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (753)
free base

>  <CAS> (753)
1384071-99-1

>  <URL> (753)
http://www.selleckchem.com/products/ad80.html

$$$$
AUNP-12.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (754)
3437

>  <Formula> (754)
C142H226N40O48

>  <MolWeight> (754)
3261.55304

>  <Cat> (754)
S8549

>  <Name> (754)
AUNP-12

>  <Synonyms> (754)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (754)
PD-1

>  <CAS> (754)
1353563-85-5

>  <URL> (754)
http://www.selleckchem.com/products/aunp-12.html

$$$$
3BDO.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (755)
3447

>  <Formula> (755)
C18H17NO5

>  <MolWeight> (755)
327.33128

>  <Cat> (755)
S8317

>  <Name> (755)
3BDO

>  <Synonyms> (755)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (755)
FKBP1A

>  <Form> (755)
free base

>  <CAS> (755)
890405-51-3

>  <URL> (755)
http://www.selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/07292009162D

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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (756)
3450

>  <Formula> (756)
C20H19N5O3

>  <MolWeight> (756)
377.39656

>  <Cat> (756)
S8484

>  <Name> (756)
GSK2982772

>  <Synonyms> (756)
N/A

>  <Target> (756)
human RIP1

>  <Form> (756)
free base

>  <CAS> (756)
1622848-92-3

>  <URL> (756)
http://www.selleckchem.com/products/gsk2982772.html

$$$$
TAK-659.cdx
csChFnd80/07292009162D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (757)
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>  <Formula> (757)
C17H22ClFN6O

>  <MolWeight> (757)
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S8442

>  <Name> (757)
TAK-659

>  <Synonyms> (757)
N/A

>  <Target> (757)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (757)
hydrochloride 

>  <CAS> (757)
1952251-28-3

>  <URL> (757)
http://www.selleckchem.com/products/tak-659.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (758)
3458

>  <Formula> (758)
C22H12Cl4N2O4

>  <MolWeight> (758)
510.15368

>  <Cat> (758)
S7126

>  <Name> (758)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (758)
N/A

>  <Target> (758)
Mcl-1

>  <Form> (758)
free base

>  <CAS> (758)
1227962-62-0

>  <URL> (758)
http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
FX1.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (759)
3462

>  <Formula> (759)
C14H9ClN2O4S2

>  <MolWeight> (759)
368.81526

>  <Cat> (759)
S8591

>  <Name> (759)
FX1

>  <Synonyms> (759)
N/A

>  <Target> (759)
BCL6 BTB

>  <Form> (759)
free base

>  <CAS> (759)
1426138-42-2

>  <URL> (759)
http://www.selleckchem.com/products/fx1.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (760)
3464

>  <Formula> (760)
C19H17N3O2S2

>  <MolWeight> (760)
383.48718

>  <Cat> (760)
S8465

>  <Name> (760)
GSK'872 (GSK2399872A)

>  <Synonyms> (760)
N/A

>  <Target> (760)
RIP3K

>  <Form> (760)
Free base

>  <CAS> (760)
1346546-69-7

>  <URL> (760)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (761)
3467

>  <Formula> (761)
C2HCl2NaO2

>  <MolWeight> (761)
150.92391

>  <Cat> (761)
S8615

>  <Name> (761)
Sodium dichloroacetate (DCA)

>  <Synonyms> (761)
bichloroacetic acid, BCA

>  <Target> (761)
PDK

>  <Form> (761)
sodium salt

>  <CAS> (761)
2156-56-1

>  <URL> (761)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/07292009162D

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N/A

>  <Target> (762)
STAT3

>  <Form> (762)
hydrochloride

>  <CAS> (762)
1420290-99-8

>  <URL> (762)
http://www.selleckchem.com/products/hjc0152.html

$$$$
FIN56.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (763)
3471

>  <Formula> (763)
C25H31N3O5S2

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517.66074

>  <Cat> (763)
S8254

>  <Name> (763)
FIN56

>  <Synonyms> (763)
N/A

>  <Target> (763)
squalene synthase,ferroptosis

>  <Form> (763)
free base

>  <CAS> (763)
1083162-61-1

>  <URL> (763)
http://www.selleckchem.com/products/fin56.html

$$$$
LW 6.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (764)
3472

>  <Formula> (764)
C26H29NO5

>  <MolWeight> (764)
435.51216

>  <Cat> (764)
S8441

>  <Name> (764)
LW 6

>  <Synonyms> (764)
N/A

>  <Target> (764)
HIF-1¦Á

>  <Form> (764)
free base

>  <CAS> (764)
934593-90-5

>  <URL> (764)
http://www.selleckchem.com/products/lw-6.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (765)
3477

>  <Formula> (765)
C29H44N8O3

>  <MolWeight> (765)
552.71146

>  <Cat> (765)
S7754

>  <Name> (765)
Gilteritinib (ASP2215)

>  <Synonyms> (765)
N/A

>  <Target> (765)
FLT3,Axl 

>  <Form> (765)
free base

>  <CAS> (765)
1254053-43-4

>  <URL> (765)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Azoramide.cdx
csChFnd80/07292009162D

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C15H17ClN2OS

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S8304

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Azoramide

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N/A

>  <Target> (766)
UPR

>  <Form> (766)
free base

>  <CAS> (766)
932986-18-0

>  <URL> (766)
http://www.selleckchem.com/products/azoramide.html

$$$$
ROC-325.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (767)
3485

>  <Formula> (767)
C28H27ClN4OS

>  <MolWeight> (767)
503.05818

>  <Cat> (767)
S8527

>  <Name> (767)
ROC-325

>  <Synonyms> (767)
N/A

>  <Target> (767)
Autophagy

>  <Form> (767)
free base

>  <CAS> (767)
1859141-26-6

>  <URL> (767)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/07292009162D

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>  <Mol_ID> (768)
3486

>  <Formula> (768)
C20H14ClN3O2

>  <MolWeight> (768)
363.79706

>  <Cat> (768)
S8632

>  <Name> (768)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (768)
N/A

>  <Target> (768)
Chk2

>  <Form> (768)
free base

>  <CAS> (768)
516480-79-8

>  <URL> (768)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (769)
3488

>  <Formula> (769)
C14H25N4NaO11P2

>  <MolWeight> (769)
510.305792

>  <Cat> (769)
S3619

>  <Name> (769)
Citicoline sodium

>  <Synonyms> (769)
CDP-choline

>  <Target> (769)
Others

>  <Form> (769)
sodium salt

>  <CAS> (769)
33818-15-4

>  <URL> (769)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
LYN-1604.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (770)
3508

>  <Formula> (770)
C33H45Cl4N3O2

>  <MolWeight> (770)
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>  <Cat> (770)
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LYN-1604

>  <Synonyms> (770)
N/A

>  <Target> (770)
ULK1

>  <Form> (770)
dihydrochloride

>  <CAS> (770)
2088939-99-3(free base)

>  <URL> (770)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (771)
3514

>  <Formula> (771)
C26H28Cl2F3N7O2

>  <MolWeight> (771)
598.4474296

>  <Cat> (771)
S8576

>  <Name> (771)
EAD1

>  <Synonyms> (771)
N/A

>  <Target> (771)
Autophagy

>  <Form> (771)
Trifluoroacetate

>  <CAS> (771)
1644388-26-0(free base)

>  <URL> (771)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
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>  <Mol_ID> (772)
3515

>  <Formula> (772)
C19H22N6S

>  <MolWeight> (772)
366.48318

>  <Cat> (772)
S8580

>  <Name> (772)
COTI-2

>  <Synonyms> (772)
N/A

>  <Target> (772)
p53 mutants

>  <Form> (772)
free base

>  <CAS> (772)
1039455-84-9

>  <URL> (772)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3614 Lupeol.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (773)
3523

>  <Formula> (773)
C30H50O

>  <MolWeight> (773)
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>  <Cat> (773)
S3614

>  <Name> (773)
Lupeol

>  <Synonyms> (773)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (773)
Others

>  <Form> (773)
free base

>  <CAS> (773)
545-47-1

>  <URL> (773)
http://www.selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
csChFnd80/07292009162D

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C23H26N2O2S

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iCRT3

>  <Synonyms> (774)
N/A

>  <Target> (774)
Wnt/¦Â-catenin

>  <Form> (774)
free base

>  <CAS> (774)
901751-47-1

>  <URL> (774)
http://www.selleckchem.com/products/icrt3.html

$$$$
H3B-6527.cdx
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3533

>  <Formula> (775)
C29H34Cl2N8O4

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>  <Cat> (775)
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>  <Name> (775)
H3B-6527

>  <Synonyms> (775)
N/A

>  <Target> (775)
FGFR4

>  <Form> (775)
free base

>  <CAS> (775)
1702259-66-2

>  <URL> (775)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/07292009162D

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3541

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C7H14N2O3

>  <MolWeight> (776)
174.19766

>  <Cat> (776)
S3852

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L-Theanine

>  <Synonyms> (776)
N/A

>  <Target> (776)
Others

>  <Form> (776)
free base

>  <CAS> (776)
3081-61-6

>  <URL> (776)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (777)
3543

>  <Formula> (777)
C38H44N2O6

>  <MolWeight> (777)
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>  <Cat> (777)
S5144

>  <Name> (777)
Neferine

>  <Synonyms> (777)
(R)-1,2-Dimethoxyaporphine

>  <Target> (777)
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>  <Form> (777)
free base

>  <CAS> (777)
2292-16-2

>  <URL> (777)
http://www.selleckchem.com/products/neferine.html

$$$$
Takinib.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (778)
3550

>  <Formula> (778)
C18H18N4O2

>  <MolWeight> (778)
322.36112

>  <Cat> (778)
S8663

>  <Name> (778)
Takinib

>  <Synonyms> (778)
EDHS-206

>  <Target> (778)
TAK1,IRAK4,IRAK1

>  <Form> (778)
free base

>  <CAS> (778)
1111556-37-6

>  <URL> (778)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (779)
3551

>  <Formula> (779)
C23H27N3O5S2

>  <MolWeight> (779)
489.60758

>  <Cat> (779)
S8661

>  <Name> (779)
CA3

>  <Synonyms> (779)
N/A

>  <Target> (779)
YAP/TEAD interaction

>  <Form> (779)
free base

>  <CAS> (779)
300802-28-2

>  <URL> (779)
http://www.selleckchem.com/products/ca3.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/07292009162D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (780)
3558

>  <Formula> (780)
C6H11NO2S

>  <MolWeight> (780)
161.22204

>  <Cat> (780)
S4791

>  <Name> (780)
S-allyl-L-cysteine

>  <Synonyms> (780)
S-Allylcysteine

>  <Target> (780)
Others

>  <Form> (780)
free base

>  <CAS> (780)
21593-77-1

>  <URL> (780)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/07292009162D

 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
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    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (781)
3583

>  <Formula> (781)
C10H12O5

>  <MolWeight> (781)
212.19928

>  <Cat> (781)
S5113

>  <Name> (781)
Propyl gallate

>  <Synonyms> (781)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (781)
Others

>  <Form> (781)
free base

>  <CAS> (781)
121-79-9

>  <URL> (781)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
2-D08.cdx
csChFnd80/07292009162D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (782)
3609

>  <Formula> (782)
C15H10O5

>  <MolWeight> (782)
270.2369

>  <Cat> (782)
S8696

>  <Name> (782)
2-D08
2-D08

>  <Synonyms> (782)
2',3',4'-trihydroxy flavone

>  <Target> (782)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (782)
free base

>  <CAS> (782)
144707-18-6

>  <URL> (782)
http://selleckchem.com/products/2-d08.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/07292009162D

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    4.8497    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  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
  1  7  1  0  0  0  0
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 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (783)
3652

>  <Formula> (783)
C21H17ClF4N4O4

>  <MolWeight> (783)
500.8306928

>  <Cat> (783)
S5077

>  <Name> (783)
Regorafenib Monohydrate

>  <Synonyms> (783)
N/A

>  <Target> (783)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (783)
monohydrate

>  <CAS> (783)
1019206-88-2

>  <URL> (783)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/07292009162D

  3  2  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 Mn  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    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
M  END
>  <Mol_ID> (784)
3667

>  <Formula> (784)
Cl2Mn

>  <MolWeight> (784)
125.844049

>  <Cat> (784)
S4827

>  <Name> (784)
Manganese chloride

>  <Synonyms> (784)
N/A

>  <Target> (784)
Others

>  <Form> (784)
free base

>  <CAS> (784)
2145076

>  <URL> (784)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4957 Linalool.cdx
csChFnd80/07292009162D

 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
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
M  END
>  <Mol_ID> (785)
3674

>  <Formula> (785)
C10H18O

>  <MolWeight> (785)
154.24932

>  <Cat> (785)
S4957

>  <Name> (785)
Linalool

>  <Synonyms> (785)
Phantol

>  <Target> (785)
NMDAR

>  <Form> (785)
free base

>  <CAS> (785)
78-70-6

>  <URL> (785)
http://selleckchem.com/products/linalool.html

$$$$
S4970 Nerol.cdx
csChFnd80/07292009162D

 11 10  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    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    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  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (786)
3676

>  <Formula> (786)
C10H18O

>  <MolWeight> (786)
154.24932

>  <Cat> (786)
S4970

>  <Name> (786)
Nerol

>  <Synonyms> (786)
Cis-Geraniol, Neryl alcohol

>  <Target> (786)
Others

>  <Form> (786)
free base

>  <CAS> (786)
106-25-2

>  <URL> (786)
http://selleckchem.com/products/nerol.html

$$$$
BMS-935177.cdx
csChFnd80/07292009162D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.3314    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7562    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6060    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
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 22 23  2  0  0  0  0
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 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  2  0  0  0  0
 18 38  2  0  0  0  0
M  END
>  <Mol_ID> (787)
3678

>  <Formula> (787)
C31H26N4O3

>  <MolWeight> (787)
502.56314

>  <Cat> (787)
S8348

>  <Name> (787)
BMS-935177

>  <Synonyms> (787)
N/A

>  <Target> (787)
BTK,Trk receptor,c-RET

>  <Form> (787)
free base

>  <CAS> (787)
1231889-53-4

>  <URL> (787)
http://selleckchem.com/products/bms-935177.html

$$$$
KPT-9274.cdx
csChFnd80/07292009162D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  2  0  0  0  0
 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (788)
3679

>  <Formula> (788)
C35H29F3N4O3

>  <MolWeight> (788)
610.6249696

>  <Cat> (788)
S8444

>  <Name> (788)
KPT-9274

>  <Synonyms> (788)
N/A

>  <Target> (788)
NAMPT,PAK

>  <Form> (788)
free base

>  <CAS> (788)
1643913-93-2

>  <URL> (788)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/07292009162D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  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
  3 11  2  0  0  0  0
  3 12  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
 13 20  2  0  0  0  0
 21 22  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
 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
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (789)
3707

>  <Formula> (789)
C20H20N8Na2O5

>  <MolWeight> (789)
498.40294

>  <Cat> (789)
S5097

>  <Name> (789)
Methotrexate disodium

>  <Synonyms> (789)
N/A

>  <Target> (789)
DHFR,Dehydrogenase

>  <Form> (789)
disodium salt

>  <CAS> (789)
7413-34-5

>  <URL> (789)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/07292009162D

 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> (790)
3748

>  <Formula> (790)
C13H8O4

>  <MolWeight> (790)
228.20022

>  <Cat> (790)
S5312

>  <Synonyms> (790)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (790)
Autophagy

>  <Form> (790)
free base

>  <CAS> (790)
1143-70-0

>  <URL> (790)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5215 Abacavir.cdx
csChFnd80/07292009162D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    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
 10  5  1  1  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 11  1  0  0  0  0
 10 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
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (791)
3758

>  <Formula> (791)
C14H18N6O

>  <MolWeight> (791)
286.33232

>  <Cat> (791)
S5215

>  <Name> (791)
Abacavir

>  <Synonyms> (791)
N/A

>  <Target> (791)
Reverse Transcriptase

>  <Form> (791)
free base

>  <CAS> (791)
136470-78-5

>  <URL> (791)
http://selleckchem.com/products/abacavir.html

$$$$
S5313 SC66.cdx
csChFnd80/07292009162D

 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
    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (792)
3765

>  <Formula> (792)
C18H16N2O

>  <MolWeight> (792)
276.33244

>  <Cat> (792)
S5313

>  <Name> (792)
SC66

>  <Synonyms> (792)
N/A

>  <Target> (792)
Akt

>  <Form> (792)
free base

>  <CAS> (792)
871361-88-5

>  <URL> (792)
http://selleckchem.com/products/sc66.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/07292009162D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    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  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
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 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
M  END
>  <Mol_ID> (793)
3779

>  <Formula> (793)
C23H26ClN

>  <MolWeight> (793)
351.91224

>  <Cat> (793)
S5279

>  <Name> (793)
Fendiline hydrochloride

>  <Synonyms> (793)
N/A

>  <Target> (793)
Calcium Channel,Ras

>  <Form> (793)
hydrochloride 

>  <CAS> (793)
13636-18-5

>  <URL> (793)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (794)
3785

>  <Formula> (794)
C9H14Cl2N6O2

>  <MolWeight> (794)
309.15246

>  <Cat> (794)
S5293

>  <Name> (794)
Nimustine Hydrochloride

>  <Synonyms> (794)
Nidran hydrochloride

>  <Target> (794)
DNA/RNA Synthesis

>  <Form> (794)
hydrochloride

>  <CAS> (794)
55661-38-6

>  <URL> (794)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
GSK'963.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (795)
3823

>  <Formula> (795)
C14H18N2O

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230.30552

>  <Cat> (795)
S8642

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GSK'963

>  <Synonyms> (795)
N/A

>  <Target> (795)
NF-¦ÊB,TNF-alpha

>  <Form> (795)
free base

>  <CAS> (795)
2049868-46-2

>  <URL> (795)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (796)
3824

>  <Formula> (796)
C6H4K2NO8V

>  <MolWeight> (796)
347.23596

>  <Cat> (796)
S8651

>  <Name> (796)
bpV (HOpic)

>  <Synonyms> (796)
Bisperoxovanadium(HOpic)

>  <Target> (796)
PTEN

>  <Form> (796)
potassium 

>  <CAS> (796)
722494-26-0

>  <URL> (796)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (797)
3825

>  <Formula> (797)
C15H9BrN2O6S2

>  <MolWeight> (797)
457.27576

>  <Cat> (797)
S8250

>  <Name> (797)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (797)
N/A

>  <Target> (797)
Bcl-6

>  <CAS> (797)
301356-95-6

>  <URL> (797)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (798)
3830

>  <Formula> (798)
C6H5ClN2O4S

>  <MolWeight> (798)
236.6329

>  <Cat> (798)
S8728

>  <Name> (798)
PK11007

>  <Synonyms> (798)
N/A

>  <Target> (798)
p53

>  <Form> (798)
free base

>  <CAS> (798)
38275-34-2

>  <URL> (798)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (799)
3832

>  <Formula> (799)
C21H28O2

>  <MolWeight> (799)
312.44582

>  <Cat> (799)
S3792

>  <Name> (799)
Guggulsterone E&Z

>  <Synonyms> (799)
N/A

>  <Target> (799)
FXR

>  <Form> (799)
free base

>  <CAS> (799)
95975-55-6

>  <URL> (799)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/07292009162D

 21 24  0  0  0  0  0  0  0  0999 V2000
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    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
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 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
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 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (800)
3854

>  <Formula> (800)
C17H12N2O2

>  <MolWeight> (800)
276.28938

>  <Cat> (800)
S5327

>  <Name> (800)
Meisoindigo

>  <Synonyms> (800)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (800)
Others

>  <Form> (800)
free base

>  <CAS> (800)
97207-47-1

>  <URL> (800)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5362 Citicholine.cdx
csChFnd80/07292009162D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0334    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4175    2.9369    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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   12.9725    0.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8080    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596    0.3235    0.0000 C   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
 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
 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
M  END
>  <Mol_ID> (801)
3874

>  <Formula> (801)
C14H26N4O11P2

>  <MolWeight> (801)
488.323962

>  <Cat> (801)
S5362

>  <Name> (801)
Citicholine

>  <Synonyms> (801)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (801)
Others

>  <Form> (801)
inner salt

>  <CAS> (801)
987-78-0

>  <URL> (801)
http://selleckchem.com/products/citicholine.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/07292009162D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (802)
3920

>  <Formula> (802)
C20H14ClNO4

>  <MolWeight> (802)
367.78246

>  <Cat> (802)
S5452

>  <Name> (802)
Sanguinarine chloride

>  <Synonyms> (802)
N/A

>  <Target> (802)
phosphatase

>  <Form> (802)
chloride 

>  <CAS> (802)
5578-73-4

>  <URL> (802)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5455 Akebia saponin D.cdx
csChFnd80/07292009162D

 67 74  0  0  0  0  0  0  0  0999 V2000
    1.4853   10.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2806    9.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3608    8.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    8.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8528   10.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   10.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1713    7.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6568    7.5238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1060   10.2797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12  7  1  0  0  0  0
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 16 11  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 52  1  6  0  0  0
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 35 36  1  0  0  0  0
 40 35  1  0  0  0  0
 35 44  1  1  0  0  0
 36 37  1  0  0  0  0
 36 49  1  6  0  0  0
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 37 45  1  1  0  0  0
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 38 50  1  6  0  0  0
 39 40  1  0  0  0  0
 39 64  1  1  0  0  0
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 46 64  1  0  0  0  0
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 58 60  2  0  0  0  0
 61 62  1  0  0  0  0
 16 66  1  6  0  0  0
 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (803)
3923

>  <Formula> (803)
C47H76O18

>  <MolWeight> (803)
929.09554

>  <Cat> (803)
S5455

>  <Name> (803)
Akebia saponin D

>  <Synonyms> (803)
Asperosaponin VI

>  <Target> (803)
Others

>  <Form> (803)
free base

>  <CAS> (803)
39524-08-8

>  <URL> (803)
http://selleckchem.com/products/akebia-saponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/07292009162D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (804)
3924

>  <Formula> (804)
C20H20O4

>  <MolWeight> (804)
324.3704

>  <Cat> (804)
S5456

>  <Name> (804)
Isobavachalcone

>  <Synonyms> (804)
Corylifolinin

>  <Target> (804)
Anti-infection

>  <Form> (804)
free base

>  <CAS> (804)
20784-50-3

>  <URL> (804)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/07292009162D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (805)
3926

>  <Formula> (805)
C29H36O15

>  <MolWeight> (805)
624.58714

>  <Cat> (805)
S5458

>  <Name> (805)
Verbascoside

>  <Synonyms> (805)
Acteoside, Kusaginin

>  <Target> (805)
Immunology & Inflammation related

>  <Form> (805)
free base

>  <CAS> (805)
61276-17-3

>  <URL> (805)
http://selleckchem.com/products/verbascoside.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/07292009162D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  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  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  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
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (806)
3976

>  <Formula> (806)
C9H16NNaO5

>  <MolWeight> (806)
241.21681

>  <Cat> (806)
S5558

>  <Name> (806)
D-Pantothenate Sodium

>  <Synonyms> (806)
N/A

>  <Target> (806)
Vitamin

>  <Form> (806)
sodium salt

>  <CAS> (806)
867-81-2

>  <URL> (806)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/07292009162D

 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> (807)
3989

>  <Formula> (807)
C7H4O6

>  <MolWeight> (807)
184.10306

>  <Cat> (807)
S5579

>  <Name> (807)
Chelidonic acid

>  <Synonyms> (807)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (807)
Immunology & Inflammation related

>  <Form> (807)
free base

>  <CAS> (807)
99-32-1

>  <URL> (807)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/07292009162D

 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
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    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
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  1  8  1  0  0  0  0
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 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
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  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (808)
3991

>  <Formula> (808)
C9H14ClN3O5

>  <MolWeight> (808)
279.67756

>  <Cat> (808)
S5582

>  <Name> (808)
Cytarabine hydrochloride

>  <Synonyms> (808)
N/A

>  <Target> (808)
DNA/RNA Synthesis

>  <Form> (808)
hydrochloride 

>  <CAS> (808)
69-74-9

>  <URL> (808)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/07292009162D

 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
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    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
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  1  2  1  0  0  0  0
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  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (809)
3993

>  <Formula> (809)
C10H20O

>  <MolWeight> (809)
156.2652

>  <Cat> (809)
S5584

>  <Name> (809)
Citronellol

>  <Synonyms> (809)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (809)
Others

>  <Form> (809)
free base

>  <CAS> (809)
106-22-9

>  <URL> (809)
http://selleckchem.com/products/citronellol.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/07292009162D

  7  6  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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (810)
4014

>  <Formula> (810)
C3H7NO2S

>  <MolWeight> (810)
121.15818

>  <Cat> (810)
S5635

>  <Name> (810)
L-cysteine

>  <Synonyms> (810)
N/A

>  <Target> (810)
Others

>  <Form> (810)
free base

>  <CAS> (810)
 52-90-4

>  <URL> (810)
http://selleckchem.com/products/l-cysteine.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/07292009162D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 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
    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
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    5.6000    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
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    2.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    4.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798    2.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    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  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 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  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
 21 23  1  0  0  0  0
 19 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
  2 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (811)
4029

>  <Formula> (811)
C22H23ClN4O7S

>  <MolWeight> (811)
522.95862

>  <Cat> (811)
S5240

>  <Name> (811)
lenvatinib Mesylate

>  <Synonyms> (811)
N/A

>  <Target> (811)
VEGFR

>  <Form> (811)
Mesylate

>  <CAS> (811)
 857890-39-2

>  <URL> (811)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/07292009162D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  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 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  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  2  0  0  0  0
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 25 26  2  0  0  0  0
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 18 21  2  0  0  0  0
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 30 31  2  0  0  0  0
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 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (812)
4034

>  <Formula> (812)
C22H28FN4O6P

>  <MolWeight> (812)
494.4530842

>  <Cat> (812)
S5272

>  <Name> (812)
Toceranib phosphate

>  <Synonyms> (812)
SU11654

>  <Target> (812)
PDGFR¦Â

>  <Form> (812)
phosphate 

>  <CAS> (812)
874819-74-6

>  <URL> (812)
http://selleckchem.com/products/.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/07292009162D

 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
   16.9824    4.2335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1920    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9500    5.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6038    2.6126    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (813)
4063

>  <Formula> (813)
C44H44CaN2O8S4

>  <MolWeight> (813)
897.16676

>  <Cat> (813)
S5712

>  <Name> (813)
Zofenopril calcium

>  <Form> (813)
calcium salt

>  <CAS> (813)
81938-43-4 

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (814)
4072

>  <Formula> (814)
C21H25NO4

>  <MolWeight> (814)
355.4275

>  <Cat> (814)
S5559

>  <Name> (814)
Tetrahydropalmatine

>  <Form> (814)
free base

>  <CAS> (814)
2934-97-6

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (815)
4087

>  <Formula> (815)
C9H10O5

>  <MolWeight> (815)
198.1727

>  <Cat> (815)
S5550

>  <Name> (815)
Ethyl gallate

>  <Synonyms> (815)
N/A

>  <Target> (815)
NF-¦ÊB

>  <CAS> (815)
831-61-8

>  <URL> (815)
http://selleckchem.com/products/.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (816)
4105

>  <Formula> (816)
C22H24N2O7S

>  <MolWeight> (816)
460.50016

>  <Cat> (816)
S8034

>  <Name> (816)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (816)
N/A

>  <Target> (816)
PDE

>  <Form> (816)
Free Base

>  <CAS> (816)
608141-41-9

>  <URL> (816)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/07292009162D

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M  END
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>  <Name> (817)
Sophocarpine Monohydrate

>  <Form> (817)
free base

>  <CAS> (817)
 145572-44-7

$$$$

csChFnd80/07292009162D

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>  <Mol_ID> (818)
4149

>  <Formula> (818)
C32H40O8

>  <MolWeight> (818)
552.6552

>  <Cat> (818)
S9410

>  <Name> (818)
Euphorbia factor L1

>  <CAS> (818)
76376-43-7

$$$$
S9412 Flavokawain B.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (819)
4151

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C17H16O4

>  <MolWeight> (819)
284.30654

>  <Cat> (819)
S9412

>  <Name> (819)
Flavokawain B

>  <Form> (819)
free base

>  <CAS> (819)
1775-97-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/07292009162D

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>  <MolWeight> (820)
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>  <Cat> (820)
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free base

>  <CAS> (820)
17680-84-1

$$$$
S9428 Brazilin.cdx
csChFnd80/07292009162D

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4164

>  <Formula> (821)
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>  <MolWeight> (821)
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>  <Cat> (821)
S9428

>  <Name> (821)
Brazilin

>  <Form> (821)
free base

>  <CAS> (821)
474-07-7

$$$$
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csChFnd80/07292009162D

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   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (822)
4167

>  <Formula> (822)
C22H24NO4+

>  <MolWeight> (822)
366.43026

>  <Cat> (822)
S9431

>  <Name> (822)
Dehydrocorydalin

>  <Form> (822)
free base

>  <CAS> (822)
30045-16-0

$$$$

csChFnd80/07292009162D

 18 19  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
    6.0622    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
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M  END
>  <Mol_ID> (823)
4198

>  <Formula> (823)
C16H14O2

>  <MolWeight> (823)
238.28116

>  <Cat> (823)
S5851

>  <Name> (823)
4'-Methoxychalcone

>  <Synonyms> (823)
N/A

>  <Target> (823)
Others

>  <Form> (823)
Free Base

>  <CAS> (823)
959-23-9

>  <URL> (823)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/07292009162D

 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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M  END
>  <Mol_ID> (824)
4217

>  <Formula> (824)
C8H16N2O4

>  <MolWeight> (824)
204.22364

>  <Cat> (824)
S5905

>  <Name> (824)
Suberohydroxamic acid

>  <Synonyms> (824)
suberic bishydroxamic acid

>  <Target> (824)
HDAC

>  <Form> (824)
Free Base

>  <CAS> (824)
38937-66-5

>  <URL> (824)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/07292009162D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 13  2  1  0  0  0  0
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 12  3  2  0  0  0  0
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 10  5  2  0  0  0  0
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  8  7  1  0  0  0  0
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 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
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M  END
>  <Mol_ID> (825)
4223

>  <Formula> (825)
C21H16N2O2S

>  <MolWeight> (825)
360.42894

>  <Cat> (825)
S5913

>  <Name> (825)
Cambinol

>  <Synonyms> (825)
N/A

>  <Target> (825)
TNF-alpha

>  <Form> (825)
Free Base

>  <CAS> (825)
14513-15-6

>  <URL> (825)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/07292009162D

 29 32  0  0  0  0  0  0  0  0999 V2000
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 16  8  2  0  0  0  0
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M  END
>  <Mol_ID> (826)
4230

>  <Formula> (826)
C24H24N2O3

>  <MolWeight> (826)
388.45896

>  <Cat> (826)
S5920

>  <Name> (826)
CA-5f

>  <Synonyms> (826)
N/A

>  <Target> (826)
Autophagy

>  <Form> (826)
Free Base

>  <CAS> (826)
1370032-19-1

>  <URL> (826)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/07292009162D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (827)
4240

>  <Formula> (827)
C13H15N3O2S

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Kinesin

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72926-24-0

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csChFnd80/07292009162D

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Necrostatin-1 stable

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TNF-alpha

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Free Base

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852391-15-2

>  <URL> (828)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/07292009162D

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4261

>  <Formula> (829)
C20H21N3O5S

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415.46284

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S8714

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INCB057643

>  <Synonyms> (829)
N/A

>  <Target> (829)
Epigenetic Reader Do

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Free Base

>  <CAS> (829)
1820889-23-3

>  <URL> (829)
http://www.selleckchem.com/products/incb057643.html

$$$$

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4265

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IACS-010759 (IACS-10759)

>  <Synonyms> (830)
N/A

>  <Target> (830)
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Free Base

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1570496-34-2

>  <URL> (830)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

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 31 35  1  1  0  0  0
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M  END
>  <Mol_ID> (831)
4268

>  <Formula> (831)
C30H30O12

>  <MolWeight> (831)
582.552

>  <Cat> (831)
S8744

>  <Name> (831)
PHY34

>  <Synonyms> (831)
N/A

>  <Target> (831)
Autophagy

>  <Form> (831)
Free Base

>  <CAS> (831)
2130033-55-3

>  <URL> (831)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (832)
4273

>  <Formula> (832)
C19H15N3O6S

>  <MolWeight> (832)
413.4039

>  <Cat> (832)
S8754

>  <Name> (832)
Alofanib(RPT835)

>  <Synonyms> (832)
N/A

>  <Target> (832)
FGFR

>  <Form> (832)
Free Base

>  <CAS> (832)
1612888-66-0

>  <URL> (832)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/07292009162D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (833)
4275

>  <Formula> (833)
C24H21BrFN5O2

>  <MolWeight> (833)
510.3582432

>  <Cat> (833)
S8757

>  <Name> (833)
Ripretinib (DCC-2618)

>  <Synonyms> (833)
N/A

>  <Target> (833)
c-Kit

>  <Form> (833)
Free Base

>  <CAS> (833)
1442472-39-0

>  <URL> (833)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (834)
4276

>  <Formula> (834)
C43H42N4O6

>  <MolWeight> (834)
710.81678

>  <Cat> (834)
S8759

>  <Name> (834)
S55746 (S 055746,BCL201)

>  <Synonyms> (834)
N/A

>  <Target> (834)
Bcl-2

>  <Form> (834)
Free Base

>  <CAS> (834)
1448584-12-0

>  <URL> (834)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/07292009162D

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IITZ-01

>  <Synonyms> (835)
N/A

>  <Target> (835)
Autophagy

>  <Form> (835)
Free Base

>  <CAS> (835)
1807988-47-1

>  <URL> (835)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (836)
4290

>  <Formula> (836)
C36H62O8

>  <MolWeight> (836)
622.87268

>  <Cat> (836)
S9023

>  <Name> (836)
20S-Ginsenoside Rh2

>  <Form> (836)
free base

>  <CAS> (836)
78214-33-2

$$$$
S9075 Mulberroside A.cdx
csChFnd80/07292009162D

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>  <Formula> (837)
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>  <MolWeight> (837)
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>  <Cat> (837)
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free base

>  <CAS> (837)
102841-42-9

$$$$
S9080 Anhydroicaritin.cdx
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M  END
>  <Mol_ID> (838)
4330

>  <Formula> (838)
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>  <MolWeight> (838)
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>  <Cat> (838)
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>  <Name> (838)
Anhydroicaritin

>  <Form> (838)
free base

>  <CAS> (838)
118525-40-9

$$$$
S9090 Corilagin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (839)
4340

>  <Formula> (839)
C27H22O18

>  <MolWeight> (839)
634.45278

>  <Cat> (839)
S9090

>  <Name> (839)
Corilagin

>  <Form> (839)
free base

>  <CAS> (839)
23094-69-1

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (840)
4346

>  <Formula> (840)
C32H50O5

>  <MolWeight> (840)
514.7364

>  <Cat> (840)
S9097

>  <Name> (840)
Alisol B Acetate

>  <Form> (840)
free base

>  <CAS> (840)
26575-95-1

$$$$
S9107 Glycitein.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (841)
4354

>  <Formula> (841)
C16H12O5

>  <MolWeight> (841)
284.26348

>  <Cat> (841)
S9107

>  <Name> (841)
Glycitein

>  <Form> (841)
free base

>  <CAS> (841)
40957-83-3

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (842)
4355

>  <Formula> (842)
C39H64O13

>  <MolWeight> (842)
740.91766

>  <Cat> (842)
S9108

>  <Name> (842)
Timosaponin A3

>  <Form> (842)
free base

>  <CAS> (842)
41059-79-4

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (843)
4361

>  <Formula> (843)
C44H70O16

>  <MolWeight> (843)
855.017

>  <Cat> (843)
S9114

>  <Name> (843)
Polyphyllin I

>  <Form> (843)
free base

>  <CAS> (843)
50773-41-6

$$$$
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csChFnd80/07292009162D

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   13.6964   10.9324    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 45  1  1  0  0  0
  2  5  1  0  0  0  0
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 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
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 15 49  1  6  0  0  0
 22 17  1  1  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  1  0  0  0
 26 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  6  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  1  0  0  0
 34 39  1  1  0  0  0
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 36 40  2  0  0  0  0
 37 41  1  6  0  0  0
 38 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (844)
4372

>  <Formula> (844)
C36H62O9

>  <MolWeight> (844)
638.87208

>  <Cat> (844)
S9129

>  <Name> (844)
20(S)-Ginsenoside Rh1

>  <Form> (844)
free base

>  <CAS> (844)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/07292009162D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1052    3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3239    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  4 13  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 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
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (845)
4378

>  <Formula> (845)
C16H18O9

>  <MolWeight> (845)
354.30872

>  <Cat> (845)
S9136

>  <Name> (845)
Neochlorogenic acid

>  <Form> (845)
free base

>  <CAS> (845)
906-33-2

$$$$
S9141 Berbamine.cdx
csChFnd80/07292009162D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    9.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    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
  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
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  1  0  0  0
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 15 20  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 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
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (846)
4383

>  <Formula> (846)
C37H40N2O6

>  <MolWeight> (846)
608.7233

>  <Cat> (846)
S9141

>  <Name> (846)
Berbamine

>  <Form> (846)
free base

>  <CAS> (846)
478-61-5

$$$$
S9154 Chelidonine.cdx
csChFnd80/07292009162D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  1  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
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 N   0  0  0  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
    7.0041    0.7000    0.0000 C   0  0  2  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
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    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
    9.4290    2.1000    0.0000 C   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
    8.2166    0.0000    0.0000 O   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
    2.1544    2.1000    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
   10.6414    2.8000    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
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    6.2694    0.0000 O   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
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    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 27  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  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  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  1  0  0  0
  7 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (847)
4393

>  <Formula> (847)
C20H19NO5

>  <MolWeight> (847)
353.36856

>  <Cat> (847)
S9154

>  <Name> (847)
Chelidonine

>  <Form> (847)
free base

>  <CAS> (847)
476-32-4

$$$$
S9159 Momordin Ic.cdx
csChFnd80/07292009162D

 59 65  0  0  0  0  0  0  0  0999 V2000
    1.3599    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802    3.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7743    2.0963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9791    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    3.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (848)
4396

>  <Formula> (848)
C41H64O13

>  <MolWeight> (848)
764.93906

>  <Cat> (848)
S9159

>  <Name> (848)
Momordin Ic

>  <Form> (848)
free base

>  <CAS> (848)
96990-18-0

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (849)
4397

>  <Formula> (849)
C41H66O13

>  <MolWeight> (849)
766.95494

>  <Cat> (849)
S9160

>  <Name> (849)
Ziyu-glycoside I

>  <Form> (849)
free base

>  <CAS> (849)
35286-58-9

$$$$
S9181 Periplocin.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (850)
4413

>  <Formula> (850)
C36H56O13

>  <MolWeight> (850)
696.82204

>  <Cat> (850)
S9181

>  <Name> (850)
Periplocin

>  <Form> (850)
free base

>  <CAS> (850)
13137-64-9

$$$$
S9184 Forsythoside B.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (851)
4416

>  <Formula> (851)
C34H44O19

>  <MolWeight> (851)
756.70176

>  <Cat> (851)
S9184

>  <Name> (851)
Forsythoside B

>  <Form> (851)
free base

>  <CAS> (851)
81525-13-5

$$$$
S9190 Oroxin B.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (852)
4421

>  <Formula> (852)
C27H30O15

>  <MolWeight> (852)
594.5181

>  <Cat> (852)
S9190

>  <Name> (852)
Oroxin B

>  <Form> (852)
free base

>  <CAS> (852)
114482-86-9

$$$$
S9211 Eriocitrin.cdx
csChFnd80/07292009162D

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    3.6386    7.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2169    7.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8496    8.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    9.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    8.3935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2713    9.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4823    7.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   10.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0606   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933    8.3935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6933    9.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040    7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9040   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  6  0  0  0
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 13 15  1  0  0  0  0
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 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  6  0  0  0
 38 41  1  6  0  0  0
 38 39  1  0  0  0  0
 39 42  1  1  0  0  0
M  END
>  <Mol_ID> (853)
4431

>  <Formula> (853)
C27H32O15

>  <MolWeight> (853)
596.53398

>  <Cat> (853)
S9211

>  <Name> (853)
Eriocitrin

>  <Form> (853)
free base

>  <CAS> (853)
13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/07292009162D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805    4.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (854)
4437

>  <Formula> (854)
C10H10O3

>  <MolWeight> (854)
178.1846

>  <Cat> (854)
S9221

>  <Name> (854)
Ferulaldehyde

>  <Form> (854)
free base

>  <CAS> (854)
458-36-6

$$$$
S9227 Sinensetin.cdx
csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    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    4.9000    0.0000 O   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
    7.2746    2.8000    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (855)
4445

>  <Formula> (855)
C20H20O7

>  <MolWeight> (855)
372.3686

>  <Cat> (855)
S9227

>  <Name> (855)
Sinensetin

>  <Form> (855)
free base

>  <CAS> (855)
2306-27-6

$$$$
S9228 Schisandrin C.cdx
csChFnd80/07292009162D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.5768    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234    5.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9958    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    5.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9624    7.0260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1573    6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    5.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    8.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4781    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    7.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    9.3357    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 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (856)
4446

>  <Formula> (856)
C22H24O6

>  <MolWeight> (856)
384.42236

>  <Cat> (856)
S9228

>  <Name> (856)
Schisandrin C

>  <Form> (856)
free base

>  <CAS> (856)
61301-33-5

$$$$
S9243 Protosappanin B.cdx
csChFnd80/07292009162D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  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
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (857)
4458

>  <Formula> (857)
C16H16O6

>  <MolWeight> (857)
304.29464

>  <Cat> (857)
S9243

>  <Name> (857)
Protosappanin B

>  <CAS> (857)
102036-29-3

$$$$
S9276 Alisol B.cdx
csChFnd80/07292009162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    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
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
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 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (858)
4482

>  <Formula> (858)
C30H48O4

>  <MolWeight> (858)
472.69972

>  <Cat> (858)
S9276

>  <Name> (858)
Alisol B

>  <Form> (858)
free base

>  <CAS> (858)
18649-93-9

$$$$

csChFnd80/07292009162D

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2489    5.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2436    3.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    3.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6687    5.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387    5.7223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2248    7.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4375    9.9114    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
  4  3  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
  4 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  6  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  2  0  0  0  0
 15 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 35 37  1  0  0  0  0
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 23 22  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (859)
4484

>  <Formula> (859)
C31H38O7

>  <MolWeight> (859)
522.62922

>  <Cat> (859)
S9279

>  <Name> (859)
Euphorbia factor L3

>  <Form> (859)
free base

>  <CAS> (859)
218916-52-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/07292009162D

 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
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (860)
4485

>  <Formula> (860)
C20H18O5

>  <MolWeight> (860)
338.35392

>  <Cat> (860)
S9280

>  <Name> (860)
Demethoxycurcumin

>  <Form> (860)
free base

>  <CAS> (860)
22608-11-3

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/07292009162D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    6.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  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  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
 10 15  1  0  0  0  0
 11 14  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
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (861)
4491

>  <Formula> (861)
C20H18O4

>  <MolWeight> (861)
322.35452

>  <Cat> (861)
S9286

>  <Name> (861)
Neobavaisoflavone

>  <CAS> (861)
41060-15-5

$$$$
S9289 Astragalin.cdx
csChFnd80/07292009162D

 32 35  0  0  0  0  0  0  0  0999 V2000
    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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    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
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    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    8.4000    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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>  <MolWeight> (867)
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Topotecan

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free base

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123948-87-8

$$$$
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csChFnd80/07292009162D

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4582

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C18H18O5

>  <MolWeight> (868)
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S5600

>  <Name> (868)
Flavokawain A

>  <Target> (868)
ABCG2

>  <Form> (868)
free base

>  <CAS> (868)
3420-72-2

>  <URL> (868)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (869)
4591

>  <Formula> (869)
C10H13N2Na3O8

>  <MolWeight> (869)
358.18813

>  <Cat> (869)
S5706

>  <Name> (869)
Edetate Trisodium

>  <Target> (869)
Others

>  <Form> (869)
free base

>  <CAS> (869)
150-38-9 

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

$$$$
S9038 Calycosin.cdx
csChFnd80/07292009162D

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4603

>  <Formula> (870)
C16H12O5

>  <MolWeight> (870)
284.26348

>  <Cat> (870)
S9038

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Calycosin

>  <Form> (870)
free base

>  <CAS> (870)
20575-57-9

$$$$
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csChFnd80/07292009162D

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(20R)Ginsenoside Rh2

>  <Form> (871)
free base

>  <CAS> (871)
112246-15-8

$$$$
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csChFnd80/07292009162D

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M  END
>  <Mol_ID> (872)
4612

>  <Formula> (872)
C16H10O7

>  <MolWeight> (872)
314.2464

>  <Cat> (872)
S9042

>  <Name> (872)
Wedelolactone

>  <Form> (872)
free base

>  <CAS> (872)
524-12-9

$$$$
S9017 Columbianadin.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (873)
4618

>  <Formula> (873)
C19H20O5

>  <MolWeight> (873)
328.3591

>  <Cat> (873)
S9017

>  <Name> (873)
Columbianadin

>  <Form> (873)
free base

>  <CAS> (873)
5058-13-9

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (874)
4671

>  <Formula> (874)
C22H27Cl2N7O2S

>  <MolWeight> (874)
524.46648

>  <Cat> (874)
S5254

>  <Name> (874)
Dasatinib hydrochloride

>  <Synonyms> (874)
BMS 354825 hydrochloride

>  <Target> (874)
Abl/Src

>  <Form> (874)
hydrochloride 

>  <CAS> (874)
854001-07-3

>  <URL> (874)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/07292009162D

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M  END
>  <Mol_ID> (875)
4675

>  <Formula> (875)
C21H33N3O4

>  <MolWeight> (875)
391.50442

>  <Cat> (875)
S8660

>  <Name> (875)
GI254023X

>  <Synonyms> (875)
GI 4023

>  <Target> (875)
Immunology & Inflammation related

>  <Form> (875)
free base

>  <CAS> (875)
260264-93-5

>  <URL> (875)
http://selleckchem.com/products/gi254023x.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/07292009162D

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>  <Mol_ID> (876)
4685

>  <Formula> (876)
C17H14F3N3O3S

>  <MolWeight> (876)
397.3715696

>  <Cat> (876)
S5711

>  <Name> (876)
Deracoxib

>  <Synonyms> (876)
SC-046

>  <Target> (876)
COX

>  <Form> (876)
free base

>  <CAS> (876)
169590-41-4 

>  <URL> (876)
http://selleckchem.com/products/deracoxib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/07292009162D

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    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (877)
4695

>  <Formula> (877)
C20H21N3O2

>  <MolWeight> (877)
335.39964

>  <Cat> (877)
S8049

>  <Name> (877)
Tubastatin A

>  <Target> (877)
others

>  <CAS> (877)
1252003-15-8

>  <URL> (877)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/07292009162D

 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> (878)
4743

>  <Formula> (878)
C12H12ClN

>  <MolWeight> (878)
205.68338

>  <Cat> (878)
S5604

>  <Name> (878)
Diphenylamine Hydrochloride

>  <Synonyms> (878)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (878)
Others

>  <Form> (878)
Hydrochloride

>  <CAS> (878)
537-67-7

>  <URL> (878)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/07292009162D

 44 42  0  0  0  0  0  0  0  0999 V2000
   14.5492    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.4509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.7509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.9509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.7334    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9 12  1  0  0  0  0
 10 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
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 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
 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> (879)
4788

>  <Formula> (879)
C26H52N6O11S

>  <MolWeight> (879)
656.78968

>  <Cat> (879)
S5742

>  <Name> (879)
Deferoxamine mesylate

>  <Synonyms> (879)
desferrioxamine B

>  <Target> (879)
Others

>  <Form> (879)
mesylate

>  <CAS> (879)
138-14-7

>  <URL> (879)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

$$$$

csChFnd80/07292009162D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (880)
4806

>  <Formula> (880)
C6H8O7

>  <MolWeight> (880)
192.12352

>  <Cat> (880)
S5761

>  <Name> (880)
Citric acid

>  <Synonyms> (880)
N/A

>  <Target> (880)
Others

>  <Form> (880)
Free Base

>  <CAS> (880)
77-92-9

>  <URL> (880)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/07292009162D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  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    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (881)
4815

>  <Formula> (881)
C6H11NOS2

>  <MolWeight> (881)
177.28764

>  <Cat> (881)
S5771

>  <Name> (881)
sulforaphane

>  <Synonyms> (881)
N/A

>  <Target> (881)
Nrf2

>  <Form> (881)
Free Base

>  <CAS> (881)
4478-93-7

>  <URL> (881)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/07292009162D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (882)
4828

>  <Formula> (882)
C16H17BrN2S

>  <MolWeight> (882)
349.28858

>  <Cat> (882)
S5791

>  <Name> (882)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (882)
N/A

>  <Target> (882)
p53

>  <Form> (882)
hydrobromide 

>  <CAS> (882)
511296-88-1

>  <URL> (882)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/07292009162D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4136    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466    2.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    4.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5613    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704    6.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1704    6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3597    3.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4496    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7450    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6497    2.4788    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  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  2  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 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
M  END
>  <Mol_ID> (883)
4829

>  <Formula> (883)
C22H21ClN2O3

>  <MolWeight> (883)
396.86674

>  <Cat> (883)
S5792

>  <Name> (883)
CID 2011756

>  <Synonyms> (883)
N/A

>  <Target> (883)
Serine/threonin kina

>  <Form> (883)
Free Base

>  <CAS> (883)
638156-11-3

>  <URL> (883)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/07292009162D

 37 40  0  0  0  0  0  0  0  0999 V2000
   14.6931   11.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    9.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1911    9.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124   12.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0759   11.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  2  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
    2.4248    3.5000    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
    3.6373    1.4000    0.0000 C   0  0  1  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
    6.0621    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4288    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    8.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4208    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    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    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   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
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.5516    0.0000 H   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  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
 17 16  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
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (884)
4831

>  <Formula> (884)
C26H43NO5

>  <MolWeight> (884)
449.62332

>  <Cat> (884)
S5794

>  <Name> (884)
Glycochenodeoxycholic acid

>  <Synonyms> (884)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (884)
Others

>  <Form> (884)
Free Base

>  <CAS> (884)
640-79-9

>  <URL> (884)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/07292009162D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    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
    1.2125    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
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  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
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    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
    8.4869    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  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
  7 10  1  0  0  0  0
  3 11  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
 13 17  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
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (885)
4833

>  <Formula> (885)
C15H11Cl2NO3

>  <MolWeight> (885)
324.15874

>  <Cat> (885)
S5800

>  <Name> (885)
Alda 1

>  <Synonyms> (885)
N/A

>  <Target> (885)
Dehydrogenase

>  <Form> (885)
Free Base

>  <CAS> (885)
349438-38-6

>  <URL> (885)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/07292009162D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.2594    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2152    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   12.5203    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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  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 11  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
 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
 16 29  1  0  0  0  0
M  END
>  <Mol_ID> (886)
4866

>  <Formula> (886)
C24H24N4O

>  <MolWeight> (886)
384.47356

>  <Cat> (886)
S8775

>  <Name> (886)
HS-1371

>  <Synonyms> (886)
N/A

>  <Target> (886)
Serine/threonin kina

>  <Form> (886)
Free Base

>  <CAS> (886)
2158197-70-5

>  <URL> (886)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/07292009162D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.6052    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1138    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (887)
4869

>  <Formula> (887)
C19H21N3O3S

>  <MolWeight> (887)
371.45334

>  <Cat> (887)
S8789

>  <Name> (887)
SSE15206

>  <Synonyms> (887)
N/A

>  <Target> (887)
Microtubule Associat

>  <Form> (887)
Free Base

>  <CAS> (887)
1370046-40-4

>  <URL> (887)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (888)
4870

>  <Formula> (888)
C29H25N3O4S

>  <MolWeight> (888)
511.5915

>  <Cat> (888)
S8790

>  <Name> (888)
ML385

>  <Synonyms> (888)
N/A

>  <Target> (888)
Nrf2

>  <Form> (888)
Free Base

>  <CAS> (888)
846557-71-9

>  <URL> (888)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/07292009162D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (889)
4875

>  <Formula> (889)
C24H28O4

>  <MolWeight> (889)
380.47672

>  <Cat> (889)
S9201

>  <Name> (889)
Levistilide A

>  <Synonyms> (889)
Diligustilide

>  <Target> (889)
P-gp

>  <Form> (889)
Free Base

>  <CAS> (889)
88182-33-6

>  <URL> (889)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/07292009162D

 68 71  0  0  0  0  0  0  0  0999 V2000
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   15.7326    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    1.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1594    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
 11 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 25 19  1  1  0  0  0
 26 21  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
 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
 30 37  1  1  0  0  0
 28 38  1  1  0  0  0
 35 39  1  1  0  0  0
 33 40  1  1  0  0  0
 31 41  1  6  0  0  0
 29 42  1  6  0  0  0
 34 43  1  6  0  0  0
 36 44  1  6  0  0  0
 38 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 50 52  1  1  0  0  0
 48 53  1  1  0  0  0
 51 54  1  6  0  0  0
 49 55  1  6  0  0  0
 53 56  1  0  0  0  0
 40 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 62 64  1  1  0  0  0
 60 65  1  1  0  0  0
 61 66  1  6  0  0  0
 63 67  1  6  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (890)
4922

>  <Formula> (890)
C44H64O24

>  <MolWeight> (890)
976.96456

>  <Cat> (890)
S9511

>  <Name> (890)
Crocin I

>  <Synonyms> (890)
N/A

>  <Target> (890)
Others

>  <Form> (890)
Free Base

>  <CAS> (890)
94238-00-3

>  <URL> (890)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/07292009162D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2128    3.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0627    4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.0120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2748    2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    3.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    5.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9123    4.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    3.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250    5.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    7.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    8.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7007    9.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    7.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0091    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4875    4.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    5.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    6.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8500    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6378    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  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  6  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  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 28 25  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 13 30  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 36  1  1  0  0  0
  7 35  1  0  0  0  0
 35 37  1  0  0  0  0
  1 37  1  0  0  0  0
 11 33  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (891)
4930

>  <Formula> (891)
C30H48O4

>  <MolWeight> (891)
472.69972

>  <Cat> (891)
S9562

>  <Name> (891)
Pomolic acid

>  <Synonyms> (891)
N/A

>  <Target> (891)
Others

>  <Form> (891)
Free Base

>  <CAS> (891)
13849-91-7

>  <URL> (891)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/07292009162D

 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> (892)
4937

>  <Formula> (892)
C10H8O5

>  <MolWeight> (892)
208.16752

>  <Cat> (892)
S9503

>  <Name> (892)
Fraxetin

>  <Synonyms> (892)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (892)
Others

>  <Form> (892)
free base

>  <CAS> (892)
574-84-5

>  <URL> (892)
http://selleckchem.com/products/.html

$$$$

csChFnd80/07292009162D

 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> (893)
4971

>  <Formula> (893)
C15H24O

>  <MolWeight> (893)
220.35046

>  <Cat> (893)
S6202

>  <Name> (893)
Butylated hydroxytoluene

>  <Synonyms> (893)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (893)
Others

>  <Form> (893)
free base

>  <CAS> (893)
128-37-0

>  <URL> (893)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/07292009162D

 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> (894)
5046

>  <Formula> (894)
C14H11Cl2NO2

>  <MolWeight> (894)
296.14864

>  <Cat> (894)
S6073

>  <Name> (894)
Diclofenac acid

>  <Synonyms> (894)
N/A

>  <Target> (894)
COX

>  <Form> (894)
free base

>  <CAS> (894)
15307-86-5

>  <URL> (894)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/07292009162D

 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> (895)
5054

>  <Formula> (895)
C7H9N5

>  <MolWeight> (895)
163.17986

>  <Cat> (895)
S6088

>  <Name> (895)
6-(Dimethylamino)purine

>  <Synonyms> (895)
N,N-Dimethyladenine

>  <Target> (895)
Serine/threonin kina

>  <Form> (895)
free base

>  <CAS> (895)
938-55-6

>  <URL> (895)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/07292009162D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 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
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 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (896)
5065

>  <Formula> (896)
C29H50O2

>  <MolWeight> (896)
430.7061

>  <Cat> (896)
S6104

>  <Name> (896)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (896)
N/A

>  <Target> (896)
Vitamin

>  <Form> (896)
free base

>  <CAS> (896)
10191-41-0

>  <URL> (896)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/07292009162D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (897)
5110

>  <Formula> (897)
C5H8O3

>  <MolWeight> (897)
116.11522

>  <Cat> (897)
S6243

>  <Name> (897)
Ethyl pyruvate

>  <Synonyms> (897)
CTI-01

>  <Target> (897)
Immunology & Inflamm

>  <Form> (897)
free base

>  <CAS> (897)
617-35-6

>  <URL> (897)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/07292009162D

 37 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (898)
5195

>  <Formula> (898)
C26H42NNaO5

>  <MolWeight> (898)
471.60515

>  <Cat> (898)
S6355

>  <Name> (898)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (898)
N/A

>  <Target> (898)
Others

>  <Form> (898)
sodium salt

>  <CAS> (898)
16564-43-5

>  <URL> (898)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/07292009162D

 38 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (899)
5198

>  <Formula> (899)
C25H23FN8O2S2

>  <MolWeight> (899)
550.6309232

>  <Cat> (899)
S7564

>  <Name> (899)
SAR125844

>  <Synonyms> (899)
N/A

>  <Target> (899)
c-Met

>  <Form> (899)
free base

>  <CAS> (899)
1116743-46-4

>  <URL> (899)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/07292009162D

 55 61  0  0  0  0  0  0  0  0999 V2000
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free base

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1799711-21-9

>  <URL> (900)
http://www.selleck.cn/products/bet1.html

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>  <Synonyms> (901)
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>  <Target> (901)
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>  <Form> (901)
free base

>  <CAS> (901)
1323403-33-3

>  <URL> (901)
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M  END
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>  <Formula> (902)
C42H45ClN8O7S

>  <MolWeight> (902)
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>  <Cat> (902)
S8762

>  <Name> (902)
dBET6

>  <Synonyms> (902)
N/A

>  <Target> (902)
Epigenetic Reader Do

>  <Form> (902)
free base

>  <CAS> (902)
1950634-92-0

>  <URL> (902)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/07292009162D

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  2 11  1  0  0  0  0
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M  END
>  <Mol_ID> (903)
5207

>  <Formula> (903)
C18H11F3N2O

>  <MolWeight> (903)
328.2879496

>  <Cat> (903)
S8807

>  <Name> (903)
PFK158

>  <Synonyms> (903)
N/A

>  <Target> (903)
Autophagy

>  <Form> (903)
free base

>  <CAS> (903)
1462249-75-7

>  <URL> (903)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/07292009162D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (904)
5208

>  <Formula> (904)
C31H39Cl2N5

>  <MolWeight> (904)
552.58086

>  <Cat> (904)
S8808

>  <Name> (904)
DC661

>  <Synonyms> (904)
N/A

>  <Target> (904)
Autophagy

>  <Form> (904)
free base

>  <CAS> (904)
1872387-43-3

>  <URL> (904)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/07292009162D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (905)
5240

>  <Formula> (905)
C5H9NO4

>  <MolWeight> (905)
147.12926

>  <Cat> (905)
S6266

>  <Name> (905)
(S)-Glutamic acid

>  <Synonyms> (905)
L-Glutamic acid

>  <Target> (905)
GluR

>  <Form> (905)
free base

>  <CAS> (905)
56-86-0

>  <URL> (905)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (906)
5252

>  <Formula> (906)
C21H19ClNO4+

>  <MolWeight> (906)
384.83286

>  <Cat> (906)
S1292

>  <Name> (906)
Chelerythrine Chloride

>  <Synonyms> (906)
N/A

>  <Target> (906)
PKC

>  <Form> (906)
Chloride

>  <CAS> (906)
3895-92-9

>  <URL> (906)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/07292009162D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (907)
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>  <Synonyms> (907)
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1627856-64-7

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http://www.selleck.cn/products/gsk3179106.html

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 12  7  1  0  0  0  0
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 16  6  1  0  0  0  0
 20  5  1  0  0  0  0
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>  <Formula> (908)
C25H25N3O2S

>  <MolWeight> (908)
431.5499

>  <Cat> (908)
S6501

>  <Name> (908)
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>  <Synonyms> (908)
N/A

>  <Target> (908)
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>  <Form> (908)
free base

>  <CAS> (908)
362003-83-6

>  <URL> (908)
http://www.selleck.cn/products/nvp-231.html

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csChFnd80/07292009162D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  8  2  0  0  0  0
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  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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>  <Formula> (909)
C13H19NO2

>  <MolWeight> (909)
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>  <Cat> (909)
S6511

>  <Name> (909)
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>  <Synonyms> (909)
N/A

>  <Target> (909)
TNF-alpha

>  <Form> (909)
free base

>  <CAS> (909)
1956370-21-0

>  <URL> (909)
http://www.selleck.cn/products/ripa-56.html

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csChFnd80/07292009162D

 22 24  0  0  0  0  0  0  0  0999 V2000
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6686

>  <Formula> (910)
C16H15N3O3

>  <MolWeight> (910)
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>  <Cat> (910)
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>  <Name> (910)
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>  <Synonyms> (910)
N/A

>  <Target> (910)
VEGFR

>  <Form> (910)
free base

>  <CAS> (910)
211555-08-7

>  <URL> (910)
http://www.selleck.cn/products/whi-p180.html

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csChFnd80/07292009162D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 19 20  2  0  0  0  0
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 22 24  1  0  0  0  0
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 26 27  2  0  0  0  0
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  1  2  2  0  0  0  0
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6692

>  <Formula> (911)
C14H9F4N5O4S

>  <MolWeight> (911)
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>  <Cat> (911)
S6527

>  <Name> (911)
Kobe2602

>  <Synonyms> (911)
N/A

>  <Target> (911)
Rho

>  <Form> (911)
free base

>  <CAS> (911)
454453-49-7

>  <URL> (911)
http://www.selleck.cn/products/kobe2602.html

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 39 42  0  0  0  0  0  0  0  0999 V2000
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free base

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2244904-70-7

>  <URL> (913)
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303997-35-5

>  <URL> (914)
http://www.selleck.cn/products/r-7050.html

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1456551-16-8

>  <URL> (915)
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (916)
6824

>  <Formula> (916)
C21H23ClFNO2

>  <MolWeight> (916)
375.8642232

>  <Cat> (916)
S6727

>  <Name> (916)
AX-024 HCl

>  <Synonyms> (916)
N/A

>  <Target> (916)
CDK

>  <Form> (916)
Hydrochloride

>  <CAS> (916)
1704801-24-0

>  <URL> (916)
http://www.selleck.cn/products/ax-024-hcl.html

$$$$

csChFnd80/07292009162D

 33 38  0  0  0  0  0  0  0  0999 V2000
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   10.7714    9.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5340   10.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8985   11.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005   12.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  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
  8 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 15  7  1  0  0  0  0
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 18 16  1  0  0  0  0
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 16 20  1  0  0  0  0
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 24 25  1  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
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 26 25  2  0  0  0  0
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 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (917)
6839

>  <Formula> (917)
C25H19N5OS2

>  <MolWeight> (917)
469.58126

>  <Cat> (917)
S6744

>  <Name> (917)
Inauhzin

>  <Synonyms> (917)
N/A

>  <Target> (917)
Sirtuin

>  <Form> (917)
Free Base

>  <CAS> (917)
309271-94-1

>  <URL> (917)
http://www.selleck.cn/products/inauhzin.html

$$$$

csChFnd80/07292009162D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.2302    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2899    3.6690    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 19 28  1  0  0  0  0
 18 21  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (918)
6850

>  <Formula> (918)
C30H32ClFN2O

>  <MolWeight> (918)
491.0392832

>  <Cat> (918)
S6756

>  <Name> (918)
Siramesine HCl

>  <Synonyms> (918)
Lu 28-179 HCl

>  <Target> (918)
Others

>  <Form> (918)
Hydrochloride

>  <CAS> (918)
224177-60-0

>  <URL> (918)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/07292009162D

 27 28  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
  2  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
  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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  1  0  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 17  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (919)
6859

>  <Formula> (919)
C22H33ClN2O2

>  <MolWeight> (919)
392.96262

>  <Cat> (919)
S8828

>  <Name> (919)
Gboxin

>  <Synonyms> (919)
N/A

>  <Target> (919)
Others

>  <Form> (919)
Free Base

>  <CAS> (919)
2101315-36-8

>  <URL> (919)
http://www.selleck.cn/products/gboxin.html

$$$$

csChFnd80/07292009162D

 25 28  0  0  0  0  0  0  0  0999 V2000
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   10.2441    7.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1441    8.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441    7.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  2 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
  8 14  1  0  0  0  0
 11 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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (920)
6867

>  <Formula> (920)
C19H21Br2N3O

>  <MolWeight> (920)
467.19754

>  <Cat> (920)
S8865

>  <Name> (920)
BAI1

>  <Synonyms> (920)
N/A

>  <Target> (920)
Bcl-2

>  <Form> (920)
Free Base

>  <CAS> (920)
335165-68-9

>  <URL> (920)
http://www.selleck.cn/products/bai1.html

$$$$

csChFnd80/07292009162D

 47 52  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 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
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (921)
6870

>  <Formula> (921)
C35H35ClN6O5

>  <MolWeight> (921)
655.1426

>  <Cat> (921)
S8877

>  <Name> (921)
Imidazole ketone erastin

>  <Synonyms> (921)
PUN30119, IKE

>  <Target> (921)
Ferroptosis

>  <Form> (921)
Free Base

>  <CAS> (921)
1801530-11-9

>  <URL> (921)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

$$$$

csChFnd80/07292009162D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.4240    5.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2116    5.9915    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8539    5.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.2920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8541    3.8909    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
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  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (922)
6913

>  <Formula> (922)
C11H14ClN3O5

>  <MolWeight> (922)
303.69896

>  <Cat> (922)
S6670

>  <Name> (922)
GPNA

>  <Synonyms> (922)
N/A

>  <Target> (922)
Amino acid transporter

>  <Form> (922)
Free Base

>  <CAS> (922)
67953-08-6

>  <URL> (922)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/07292009162D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.6225    5.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1360    4.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 19  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 20  1  0  0  0  0
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 19 23  2  0  0  0  0
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 21 24  1  0  0  0  0
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 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  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  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (923)
6925

>  <Formula> (923)
C28H38N4O3

>  <MolWeight> (923)
478.62632

>  <Cat> (923)
S8812

>  <Name> (923)
CM272(CM-272)

>  <Synonyms> (923)
N/A

>  <Target> (923)
DNA Methyltransferase

>  <Form> (923)
Free Base

>  <CAS> (923)
1846570-31-7

>  <URL> (923)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/07292009162D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (924)
6931

>  <Formula> (924)
C21H23N4O7PS2

>  <MolWeight> (924)
538.533681

>  <Cat> (924)
S8927

>  <Name> (924)
GSK2983559 (compound 3)

>  <Synonyms> (924)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (924)
RIP

>  <Form> (924)
Free Base

>  <CAS> (924)
1579965-12-0

>  <URL> (924)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (925)
6933

>  <Formula> (925)
C42H72O13

>  <MolWeight> (925)
785.01328

>  <Cat> (925)
S9044

>  <Name> (925)
Ginsenoside F2

>  <Synonyms> (925)
N/A

>  <Target> (925)
Others

>  <Form> (925)
Free Base

>  <CAS> (925)
62025-49-4

>  <URL> (925)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

csChFnd80/07292009162D

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 16  9  1  0  0  0  0
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  4 32  1  6  0  0  0
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 57 47  1  0  0  0  0
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 39 60  1  1  0  0  0
 61 55  1  0  0  0  0
 62 57  1  0  0  0  0
 48 63  1  6  0  0  0
 62 64  1  1  0  0  0
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M  END
>  <Mol_ID> (926)
6939

>  <Formula> (926)
C45H73NO15

>  <MolWeight> (926)
868.05882

>  <Cat> (926)
S9145

>  <Name> (926)
Solamargine

>  <Synonyms> (926)
N/A

>  <Target> (926)
P-gp

>  <Form> (926)
Free Base

>  <CAS> (926)
20311-51-7

>  <URL> (926)
http://www.selleck.cn/products/solamargine.html

$$$$

csChFnd80/07292009162D

 42 46  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (927)
6941

>  <Formula> (927)
C28H34O14

>  <MolWeight> (927)
594.56116

>  <Cat> (927)
S9235

>  <Name> (927)
Didymin

>  <Synonyms> (927)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (927)
p53

>  <Form> (927)
Free Base

>  <CAS> (927)
14259-47-3

>  <URL> (927)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/07292009162D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4480    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 13  1  0  0  0  0
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 10 14  2  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
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 17 19  2  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (928)
6948

>  <Formula> (928)
C18H16N2O3

>  <MolWeight> (928)
308.33124

>  <Cat> (928)
S2307

>  <Name> (928)
Roquinimex

>  <Synonyms> (928)
FCF 89, Linomide, LS 2616

>  <Target> (928)
Immunology & Inflammation related

>  <Form> (928)
Free Base

>  <CAS> (928)
84088-42-6

>  <URL> (928)
http://www.selleck.cn/products/roquinimex.html

$$$$

csChFnd80/07292009162D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
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  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (929)
6962

>  <Formula> (929)
C13H18N2O2

>  <MolWeight> (929)
234.29422

>  <Cat> (929)
S2465

>  <Name> (929)
CPI-1189

>  <Synonyms> (929)
REN 1654,REN 1189

>  <Target> (929)
TNF-alpha

>  <Form> (929)
Free Base

>  <CAS> (929)
183619-38-7

>  <URL> (929)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/07292009162D

 21 24  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
  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> (930)
6973

>  <Formula> (930)
C12H15N3O6

>  <MolWeight> (930)
297.264

>  <Cat> (930)
S2427

>  <Name> (930)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (930)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (930)
p53

>  <Form> (930)
Free Base

>  <CAS> (930)
2451-62-9

>  <URL> (930)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/07292009162D

 14 13  0  0  0  0  0  0  0  0999 V2000
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    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
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>  <Mol_ID> (931)
6974

>  <Formula> (931)
C8H18N2O3S

>  <MolWeight> (931)
222.30512

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S2433

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DL-Buthionine-Sulfoximine

>  <Synonyms> (931)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (931)
Others

>  <Form> (931)
Free Base

>  <CAS> (931)
5072-26-4

>  <URL> (931)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

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csChFnd80/07292009162D

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>  <Mol_ID> (932)
6980

>  <Formula> (932)
C21H20Cl2N10O

>  <MolWeight> (932)
499.3559

>  <Cat> (932)
S8894

>  <Name> (932)
SR-4835

>  <Synonyms> (932)
N/A

>  <Target> (932)
CDK

>  <Form> (932)
Free Base

>  <CAS> (932)
2387704-62-1

>  <URL> (932)
http://www.selleckchem.com/products/sr-4835.html

$$$$

csChFnd80/07292009162D

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6985

>  <Formula> (933)
C17H15N7

>  <MolWeight> (933)
317.3479

>  <Cat> (933)
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VLX600

>  <Synonyms> (933)
N/A

>  <Target> (933)
OXPHOS

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Free Base

>  <CAS> (933)
327031-55-0

>  <URL> (933)
http://www.selleckchem.com/products/vlx600.html

$$$$

csChFnd80/07292009162D

 20 21  0  0  0  0  0  0  0  0999 V2000
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7009

>  <Formula> (934)
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Free Base

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93718-83-3

>  <URL> (934)
http://www.selleckchem.com/products/nsc95397.html

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csChFnd80/07292009162D

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1190221-43-2

>  <URL> (935)
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$$$$

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 26 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 11 16  2  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (936)
7025

>  <Formula> (936)
C23H18N2O

>  <MolWeight> (936)
338.40182

>  <Cat> (936)
S6799

>  <Name> (936)
DIM-C-pPhOH

>  <Synonyms> (936)
C-DIM8, CDIM8

>  <Target> (936)
Others

>  <Form> (936)
Free Base

>  <CAS> (936)
151358-47-3

>  <URL> (936)
http://www.selleckchem.com/products/dim-c-pphoh.html

$$$$

csChFnd80/07292009162D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    7.6196    8.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    5.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2588    7.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
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 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 25  1  0  0  0  0
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 25 27  2  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (937)
7049

>  <Formula> (937)
C27H32F3IN2O2

>  <MolWeight> (937)
600.4548596

>  <Cat> (937)
S0096

>  <Name> (937)
S-Gboxin

>  <Synonyms> (937)
N/A

>  <Target> (937)
OXPHOS

>  <Form> (937)
Free Base

>  <CAS> (937)
2101317-21-7

>  <URL> (937)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

csChFnd80/07292009162D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (938)
7051

>  <Formula> (938)
C19H18N4O4

>  <MolWeight> (938)
366.37062

>  <Cat> (938)
S0103

>  <Name> (938)
ML327

>  <Synonyms> (938)
N/A

>  <Target> (938)
c-Myc

>  <Form> (938)
Free Base

>  <CAS> (938)
1883510-31-3

>  <URL> (938)
http://www.selleckchem.com/products/ml327.html

$$$$

csChFnd80/07292009162D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (939)
7069

>  <Formula> (939)
C21H18F3N5O

>  <MolWeight> (939)
413.3957296

>  <Cat> (939)
S0360

>  <Name> (939)
EGFR?Inhibitor

>  <Synonyms> (939)
N/A

>  <Target> (939)
EGFR

>  <Form> (939)
Free Base

>  <CAS> (939)
879127-07-8

>  <URL> (939)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/07292009162D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (940)
7084

>  <Formula> (940)
C22H20Cl2N4O4

>  <MolWeight> (940)
475.3246

>  <Cat> (940)
S0788

>  <Name> (940)
ML210

>  <Synonyms> (940)
CID 49766530

>  <Target> (940)
Glutathione Peroxida

>  <Form> (940)
Free Base

>  <CAS> (940)
1360705-96-9

>  <URL> (940)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/07292009162D

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M  END
>  <Mol_ID> (941)
7086

>  <Formula> (941)
C23H22ClNO2

>  <MolWeight> (941)
379.87928

>  <Cat> (941)
S2121

>  <Name> (941)
Licofelone

>  <Synonyms> (941)
ML3000

>  <Target> (941)
COX

>  <Form> (941)
Free Base

>  <CAS> (941)
156897-06-2

>  <URL> (941)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/07292009162D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (942)
7093

>  <Formula> (942)
C21H19NO3S

>  <MolWeight> (942)
365.44546

>  <Cat> (942)
S6615

>  <Name> (942)
ATB 346

>  <Synonyms> (942)
N/A

>  <Target> (942)
COX

>  <Form> (942)
Free Base

>  <CAS> (942)
1226895-20-0

>  <URL> (942)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/07292009162D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (943)
7115

>  <Formula> (943)
C30H28O8

>  <MolWeight> (943)
516.53852

>  <Cat> (943)
S7862

>  <Name> (943)
Rottlerin

>  <Synonyms> (943)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (943)
PKC

>  <Form> (943)
Free Base

>  <CAS> (943)
82-08-6

>  <URL> (943)
http://www.selleckchem.com/products/rottlerin.html

$$$$
