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>  <Mol_ID> (4)
8

>  <Formula> (4)
C19H25BN4O4

>  <MolWeight> (4)
384.2372

>  <Cat> (4)
S1013

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Bortezomib (Velcade)

>  <Synonyms> (4)
MG-341, PS-341

>  <Target> (4)
Proteasome

>  <Form> (4)
Free Base

>  <CAS> (4)
179324-69-7

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

$$$$
CI1040.cdx
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M  END
>  <Mol_ID> (5)
11

>  <Formula> (5)
C17H14ClF2IN2O2

>  <MolWeight> (5)
478.6595364

>  <Cat> (5)
S1020

>  <Name> (5)
CI-1040 (PD184352)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
MEK 

>  <Form> (5)
Free Base

>  <CAS> (5)
212631-79-3

>  <URL> (5)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
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>  <Mol_ID> (6)
12

>  <Formula> (6)
C22H26ClN7O2S

>  <MolWeight> (6)
488.00554

>  <Cat> (6)
S1021

>  <Name> (6)
Dasatinib

>  <Synonyms> (6)
BMS-354825

>  <Target> (6)
Src, Bcr-Abl, c-Kit

>  <Form> (6)
Free Base

>  <CAS> (6)
302962-49-8

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (7)
18

>  <Formula> (7)
C13H13N3O3

>  <MolWeight> (7)
259.26062

>  <Cat> (7)
S1029

>  <Name> (7)
Lenalidomide (CC-5013)

>  <Synonyms> (7)
CC-5013

>  <Target> (7)
TNF-alpha

>  <Form> (7)
Free Base

>  <CAS> (7)
191732-72-6

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

$$$$
untitled.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (8)
19

>  <Formula> (8)
C21H23N3O2

>  <MolWeight> (8)
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>  <Cat> (8)
S1030

>  <Name> (8)
Panobinostat (LBH589)

>  <Synonyms> (8)
N/A 

>  <Target> (8)
HDAC 

>  <Form> (8)
Free Base

>  <CAS> (8)
404950-80-7

>  <URL> (8)
http://www.selleckchem.com/products/LBH-589.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (9)
23

>  <Formula> (9)
C16H14F3IN2O4

>  <MolWeight> (9)
482.1930396

>  <Cat> (9)
S1036

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PD0325901

>  <Synonyms> (9)
N/A

>  <Target> (9)
MEK 

>  <Form> (9)
Free Base

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

>  <URL> (9)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
AR-42.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (10)
25

>  <Formula> (10)
C18H20N2O3

>  <MolWeight> (10)
312.363

>  <Cat> (10)
S2244

>  <Name> (10)
AR-42 (HDAC-42)

>  <Synonyms> (10)
OSU-HDAC42

>  <Target> (10)
HDAC 

>  <Form> (10)
Free Base

>  <CAS> (10)
935881-37-1

>  <URL> (10)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/10151915442D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (11)
26

>  <Formula> (11)
C19H16N4O3

>  <MolWeight> (11)
348.35534

>  <Cat> (11)
S1038

>  <Name> (11)
PI-103

>  <Synonyms> (11)
N/A

>  <Target> (11)
DNA-PK, PI3K, mTOR

>  <Form> (11)
Free Base

>  <CAS> (11)
371935-74-9

>  <URL> (11)
http://www.selleckchem.com/products/PI-103.html

$$$$

csChFnd80/10151915442D

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M  END
>  <Mol_ID> (12)
30

>  <Formula> (12)
C26H33FN4O7

>  <MolWeight> (12)
532.5612232

>  <Cat> (12)
S1042

>  <Name> (12)
Sunitinib Malate

>  <Synonyms> (12)
N/A

>  <Target> (12)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (12)
Malate

>  <CAS> (12)
341031-54-7

>  <URL> (12)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (13)
33

>  <Formula> (13)
C14H23Cl2N3O

>  <MolWeight> (13)
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>  <Cat> (13)
S1049

>  <Name> (13)
Y-27632 2HCl

>  <Synonyms> (13)
N/A

>  <Target> (13)
ROCK

>  <Form> (13)
Dihydrochloride

>  <CAS> (13)
129830-38-2

>  <URL> (13)
http://www.selleckchem.com/products/Y-27632.html

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STA-4783

>  <Target> (14)
HSP

>  <Form> (14)
Free Base

>  <CAS> (14)
488832-69-5

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

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>  <Formula> (15)
C21H20N4O3

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Entinostat (MS-275, SNDX-275)

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SNDX-275

>  <Target> (15)
HDAC 

>  <Form> (15)
Free Base

>  <CAS> (15)
209783-80-2

>  <URL> (15)
http://www.selleckchem.com/products/MS-275.html

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C32H29N5O2

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Enzastaurin (LY317615)

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N/A 

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PKC 

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Free Base

>  <CAS> (16)
170364-57-5

>  <URL> (16)
http://www.selleckchem.com/products/Enzastaurin.html

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C21H23N3O4S

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>  <Name> (17)
Obatoclax mesylate (GX15-070)

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N/A 

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Bcl-2 

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Mesylate

>  <CAS> (17)
803712-79-0

>  <URL> (17)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

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548472-68-0

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>  <Mol_ID> (19)
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RG7321

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PI3K 

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Free Base

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957054-30-7

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

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VER-52296

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HSP

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>  <URL> (20)
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N/A

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PI3K 

>  <Form> (21)
Free Base

>  <CAS> (21)
475110-96-4

>  <URL> (21)
http://www.selleckchem.com/products/ZSTK474.html

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>  <Mol_ID> (22)
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>  <Formula> (22)
C19H12Cl2N2O2

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>  <Synonyms> (22)
N/A

>  <Target> (22)
GSK-3 

>  <Form> (22)
Free Base

>  <CAS> (22)
280744-09-4

>  <URL> (22)
http://www.selleckchem.com/products/SB-216763.html

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1.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (23)
47

>  <Formula> (23)
C20H14FN3O

>  <MolWeight> (23)
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>  <Cat> (23)
S1077

>  <Name> (23)
SB202190 (FHPI)

>  <Synonyms> (23)
N/A

>  <Target> (23)
p38 MAPK 

>  <Form> (23)
Free Base

>  <CAS> (23)
152121-30-7

>  <URL> (23)
http://www.selleckchem.com/products/SB-202190.html

$$$$
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M  END
>  <Mol_ID> (24)
49

>  <Formula> (24)
C28H30ClN5O4S

>  <MolWeight> (24)
568.0869

>  <Cat> (24)
S1080

>  <Name> (24)
SU11274

>  <Synonyms> (24)
PKI-SU11274

>  <Target> (24)
c-Met 

>  <Form> (24)
Free Base

>  <CAS> (24)
658084-23-2

>  <URL> (24)
http://www.selleckchem.com/products/SU11274.html

$$$$
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>  <Mol_ID> (25)
52

>  <Formula> (25)
C15H14N2O4S

>  <MolWeight> (25)
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>  <Cat> (25)
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>  <Name> (25)
Belinostat (PXD101)

>  <Synonyms> (25)
N/A 

>  <Target> (25)
HDAC 

>  <Form> (25)
Free Base

>  <CAS> (25)
414864-00-9

>  <URL> (25)
http://www.selleckchem.com/products/Belinostat.html

$$$$
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C21H23N3O5

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S1090

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Abexinostat (PCI-24781)

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CRA-024781

>  <Target> (26)
HDAC 

>  <Form> (26)
Free Base

>  <CAS> (26)
783355-60-2

>  <URL> (26)
http://www.selleckchem.com/products/PCI-24781.html

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>  <Mol_ID> (27)
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>  <Formula> (27)
C20H17Cl3N4

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S1101

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Vatalanib (PTK787) 2HCl

>  <Synonyms> (27)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (27)
VEGFR, c-Kit, Flt

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Dihydrochloride

>  <CAS> (27)
212141-51-0

>  <URL> (27)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

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C29H31N5O4

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ZM-447439

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>  <Target> (28)
Aurora Kinase

>  <Form> (28)
Free Base

>  <CAS> (28)
331771-20-1

>  <URL> (28)
http://www.selleckchem.com/products/ZM-447439.html

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>  <Target> (29)
PI3K 

>  <Form> (29)
Free Base

>  <CAS> (29)
154447-36-6

>  <URL> (29)
http://www.selleckchem.com/products/LY294002.html

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M  END
>  <Mol_ID> (33)
76

>  <Formula> (33)
C23H20N6O

>  <MolWeight> (33)
396.4445

>  <Cat> (33)
S1122

>  <Name> (33)
Mocetinostat (MGCD0103)

>  <Synonyms> (33)
N/A 

>  <Target> (33)
HDAC 

>  <Form> (33)
Free Base

>  <CAS> (33)
726169-73-9

>  <URL> (33)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
XL-184 free base.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (34)
80

>  <Formula> (34)
C28H24FN3O5

>  <MolWeight> (34)
501.5056632

>  <Cat> (34)
S1119

>  <Name> (34)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (34)
N/A

>  <Target> (34)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (34)
Free Base

>  <CAS> (34)
849217-68-1

>  <URL> (34)
http://www.selleckchem.com/products/XL184.html

$$$$
untitled.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (35)
84

>  <Formula> (35)
C31H43N3O8

>  <MolWeight> (35)
585.68842

>  <Cat> (35)
S1141

>  <Name> (35)
17-AAG (Tanespimycin)

>  <Synonyms> (35)
N/A 

>  <Target> (35)
HSP

>  <Form> (35)
Free Base

>  <CAS> (35)
75747-14-7

>  <URL> (35)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (36)
86

>  <Formula> (36)
C32H49ClN4O8

>  <MolWeight> (36)
653.20646

>  <Cat> (36)
S1142

>  <Name> (36)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (36)
NSC 707545 

>  <Target> (36)
HSP

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
467214-21-7

>  <URL> (36)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/10151915442D

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133550-30-8 

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CDK 

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345627-80-7

>  <URL> (38)
http://www.selleckchem.com/products/SNS-032.html

$$$$
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>  <URL> (39)
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$$$$
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154361-50-9

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http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
untitled.cdx
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N/A 

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p53 

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Free Base

>  <CAS> (41)
881202-45-5

>  <URL> (41)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$
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csChFnd80/10151915442D

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>  <Mol_ID> (42)
110

>  <Formula> (42)
C21H25N7

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ENMD-2076

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N/A 

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Flt, Aurora Kinase, VEGFR

>  <Form> (42)
Tartaric Acid 

>  <CAS> (42)
934353-76-1

>  <URL> (42)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
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>  <Mol_ID> (43)
112

>  <Formula> (43)
C37H48N6O5S2

>  <MolWeight> (43)
720.94422

>  <Cat> (43)
S1185

>  <Name> (43)
Ritonavir

>  <Synonyms> (43)
Norvir, Norvir Softgel

>  <Target> (43)
HIV Protease

>  <Form> (43)
Free Base

>  <CAS> (43)
155213-67-5

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

$$$$
BIBR1532.cdx
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>  <Mol_ID> (44)
114

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BIBR1532

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N/A

>  <Target> (44)
Telomerase

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Free Base

>  <CAS> (44)
321674-73-1

>  <URL> (44)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Cladribine.cdx
csChFnd80/10151915442D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (45)
122

>  <Formula> (45)
C10H12ClN5O3

>  <MolWeight> (45)
285.68698

>  <Cat> (45)
S1199

>  <Name> (45)
Cladribine

>  <Synonyms> (45)
Leustatin

>  <Target> (45)
DNA/RNA Synthesis

>  <Form> (45)
Free Base

>  <CAS> (45)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/10151915442D

 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
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M  END
>  <Mol_ID> (46)
123

>  <Formula> (46)
C8H12N4O4

>  <MolWeight> (46)
228.20528

>  <Cat> (46)
S1200

>  <Name> (46)
Decitabine

>  <Synonyms> (46)
Dacogen

>  <Target> (46)
DNA/RNA Synthesis

>  <Form> (46)
Free Base

>  <CAS> (46)
2353-33-5

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10151915442D

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    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (47)
126

>  <Formula> (47)
C27H30ClNO11

>  <MolWeight> (47)
579.9802

>  <Cat> (47)
S1208

>  <Name> (47)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (47)
N/A 

>  <Target> (47)
Topoisomerase

>  <Form> (47)
Hydrochloride

>  <CAS> (47)
25316-40-9

>  <URL> (47)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10151915442D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
128

>  <Formula> (48)
C20H22N8O5

>  <MolWeight> (48)
454.43928

>  <Cat> (48)
S1210

>  <Name> (48)
Abitrexate (Methotrexate)

>  <Synonyms> (48)
Methotrexate, Rheumatrex, Trexall

>  <Target> (48)
DHFR

>  <Form> (48)
Free Base

>  <CAS> (48)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (49)
129

>  <Formula> (49)
C16H22Cl3N3O2

>  <MolWeight> (49)
394.72378

>  <Cat> (49)
S1212

>  <Name> (49)
Bendamustine HCL 

>  <Synonyms> (49)
Ribomustin, Treanda, SDX-105

>  <Target> (49)
DNA/RNA Synthesis

>  <Form> (49)
Hydrochloride

>  <CAS> (49)
3543-75-7

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/10151915442D

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 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (50)
130

>  <Formula> (50)
C11H15N5O5

>  <MolWeight> (50)
297.2673

>  <Cat> (50)
S1213

>  <Name> (50)
Nelarabine (Arranon)

>  <Synonyms> (50)
Arranon

>  <Target> (50)
DNA/RNA Synthesis 

>  <Form> (50)
Free Base

>  <CAS> (50)
121032-29-9

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

$$$$
OSI-930.cdx
csChFnd80/10151915442D

 31 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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M  END
>  <Mol_ID> (51)
132

>  <Formula> (51)
C22H16F3N3O2S

>  <MolWeight> (51)
443.4415496

>  <Cat> (51)
S1220

>  <Name> (51)
OSI-930

>  <Synonyms> (51)
N/A

>  <Target> (51)
c-Kit, VEGFR

>  <Form> (51)
Free Base

>  <CAS> (51)
728033-96-3

>  <URL> (51)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/10151915442D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (52)
134

>  <Formula> (52)
C27H30ClNO11

>  <MolWeight> (52)
579.9802

>  <Cat> (52)
S1223

>  <Name> (52)
Epirubicin Hydrochloride

>  <Synonyms> (52)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (52)
Topoisomerase 

>  <Form> (52)
Hydrochloride

>  <CAS> (52)
56390-09-1

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (53)
138

>  <Formula> (53)
C10H13FN5O7P

>  <MolWeight> (53)
365.2116842

>  <Cat> (53)
S1229

>  <Name> (53)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (53)
N/A 

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Phosphate

>  <CAS> (53)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (54)
139

>  <Formula> (54)
C23H24ClN3O5

>  <MolWeight> (54)
457.90676

>  <Cat> (54)
S1231

>  <Name> (54)
Topotecan HCl

>  <Synonyms> (54)
Hycamtin, NSC 609699

>  <Target> (54)
Topoisomerase 

>  <Form> (54)
Hydrochloride

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

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (55)
142

>  <Formula> (55)
C6H6N6O2

>  <MolWeight> (55)
194.15084

>  <Cat> (55)
S1237

>  <Name> (55)
Temozolomide

>  <Synonyms> (55)
Methazolastone, Temodar, Temodal

>  <Target> (55)
DNA/RNA Synthesis

>  <Form> (55)
Free Base

>  <CAS> (55)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/10151915442D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (56)
144

>  <Formula> (56)
C23H21N5O3S

>  <MolWeight> (56)
447.50954

>  <Cat> (56)
S1244

>  <Name> (56)
Amuvatinib (MP-470)

>  <Synonyms> (56)
N/A 

>  <Target> (56)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (56)
Free Base

>  <CAS> (56)
850879-09-3

>  <URL> (56)
http://www.selleckchem.com/products/MP-470.html

$$$$
JNJ-7706621.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (57)
146

>  <Formula> (57)
C15H12F2N6O3S

>  <MolWeight> (57)
394.3559864

>  <Cat> (57)
S1249

>  <Name> (57)
JNJ-7706621

>  <Synonyms> (57)
N/A 

>  <Target> (57)
CDK, Aurora Kinase

>  <Form> (57)
Free Base

>  <CAS> (57)
443797-96-4

>  <URL> (57)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
PD173074.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (58)
157

>  <Formula> (58)
C28H41N7O3

>  <MolWeight> (58)
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S1264

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PD173074

>  <Synonyms> (58)
N/A

>  <Target> (58)
FGFR, VEGFR

>  <Form> (58)
Free Base

>  <CAS> (58)
219580-11-7

>  <URL> (58)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (59)
158

>  <Formula> (59)
C24H29N7O5

>  <MolWeight> (59)
495.53096

>  <Cat> (59)
S1266

>  <Name> (59)
WYE-354

>  <Synonyms> (59)
N/A

>  <Target> (59)
mTOR 

>  <Form> (59)
Free Base

>  <CAS> (59)
1062169-56-5

>  <URL> (59)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Adapalene.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (60)
160

>  <Formula> (60)
C28H28O3

>  <MolWeight> (60)
412.52012

>  <Cat> (60)
S1276

>  <Name> (60)
Adapalene

>  <Synonyms> (60)
Differin

>  <Target> (60)
Retinoid Receptor

>  <Form> (60)
Free Base

>  <CAS> (60)
106685-40-9

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

$$$$
Celastrol.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (61)
169

>  <Formula> (61)
C29H38O4

>  <MolWeight> (61)
450.60962

>  <Cat> (61)
S1290

>  <Name> (61)
Celastrol

>  <Synonyms> (61)
N/A

>  <Target> (61)
Proteasome

>  <Form> (61)
Free Base

>  <CAS> (61)
34157-83-0

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

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/10151915442D

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    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
 12 14  1  0  0  0  0
  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> (62)
174

>  <Formula> (62)
C17H22ClNO

>  <MolWeight> (62)
291.81568

>  <Cat> (62)
S1866

>  <Name> (62)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (62)
Dimedrol

>  <Target> (62)
Histamine Receptor

>  <Form> (62)
Hydrochloride

>  <CAS> (62)
147-24-0 

>  <URL> (62)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/10151915442D

 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> (63)
191

>  <Formula> (63)
C6H9N3O3

>  <MolWeight> (63)
171.15396

>  <Cat> (63)
S1907

>  <Name> (63)
Metronidazole (Flagyl)

>  <Synonyms> (63)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (63)
DNA/RNA Synthesis

>  <Form> (63)
Free Base

>  <CAS> (63)
443-48-1

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

$$$$
Epothilone A.cdx
csChFnd80/10151915442D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (64)
204

>  <Formula> (64)
C26H39NO6S

>  <MolWeight> (64)
493.65596

>  <Cat> (64)
S1297

>  <Name> (64)
Epothilone A

>  <Synonyms> (64)
N/A

>  <Target> (64)
Microtubule Associated

>  <Form> (64)
Free Base

>  <CAS> (64)
152044-53-6

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

$$$$
Streptozocin.cdx
csChFnd80/10151915442D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (65)
211

>  <Formula> (65)
C8H15N3O7

>  <MolWeight> (65)
265.2206

>  <Cat> (65)
S1312

>  <Name> (65)
Streptozotocin (STZ)

>  <Synonyms> (65)
NSC-85998

>  <Target> (65)
DNA alkylator

>  <Form> (65)
Free Base

>  <CAS> (65)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/10151915442D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (66)
214

>  <Formula> (66)
C15H20O2

>  <MolWeight> (66)
232.3181

>  <Cat> (66)
S1319

>  <Name> (66)
Costunolide

>  <Synonyms> (66)
N/A

>  <Target> (66)
Telomerase

>  <Form> (66)
Free Base

>  <CAS> (66)
553-21-9

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

$$$$
Ginkgolide B.cdx
csChFnd80/10151915442D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9981    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    2.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    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
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PAFR

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Free Base

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15291-77-7

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http://www.selleckchem.com/products/Ginkgolide-B.html

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875337-44-3

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Rigosertib (ON-01910)

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ON-01910

>  <Target> (69)
PLK

>  <Form> (69)
Sodium Salt

>  <CAS> (69)
1225497-78-8

>  <URL> (69)
http://www.selleckchem.com/products/ON-01910.html

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234

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C27H41NO6S

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>  <Target> (70)
Microtubule Associated

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Free Base

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152044-54-7

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

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>  <Mol_ID> (71)
238

>  <Formula> (71)
C21H26O3

>  <MolWeight> (71)
326.42934

>  <Cat> (71)
S1368

>  <Name> (71)
Acitretin

>  <Synonyms> (71)
Etretin, RO 10-1670

>  <Target> (71)
Retinoid Receptor

>  <Form> (71)
Free Base

>  <CAS> (71)
55079-83-9

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (72)
245

>  <Formula> (72)
C21H25N5O8S2

>  <MolWeight> (72)
539.5819

>  <Cat> (72)
S1386

>  <Name> (72)
Nafamostat mesylate

>  <Synonyms> (72)
Futhan, FUT-175

>  <Target> (72)
Proteasome

>  <Form> (72)
Dimesylate

>  <CAS> (72)
82956-11-4

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

$$$$
resveratrol.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (73)
251

>  <Formula> (73)
C14H12O3

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228.24328

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S1396

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Resveratrol

>  <Synonyms> (73)
N/A

>  <Target> (73)
Sirtuin

>  <Form> (73)
Free Base

>  <CAS> (73)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (74)
255

>  <Formula> (74)
C20H19BrN4O3

>  <MolWeight> (74)
443.29386

>  <Cat> (74)
S1130

>  <Name> (74)
YM155 (Sepantronium Bromide)

>  <Synonyms> (74)
N/A

>  <Target> (74)
Survivin

>  <Form> (74)
Bromide

>  <CAS> (74)
781661-94-7

>  <URL> (74)
http://www.selleckchem.com/products/YM155.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (75)
263

>  <Formula> (75)
C5H10ClNO3

>  <MolWeight> (75)
167.5908

>  <Cat> (75)
S2553

>  <Name> (75)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (75)
Levulan, ALA

>  <Target> (75)
Others

>  <Form> (75)
Hydrochloride

>  <CAS> (75)
1297222

>  <URL> (75)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (76)
264

>  <Formula> (76)
C11H14ClNO3

>  <MolWeight> (76)
243.68676

>  <Cat> (76)
S1422

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Droxinostat

>  <Synonyms> (76)
N/A

>  <Target> (76)
HDAC 

>  <Form> (76)
Free Base

>  <CAS> (76)
99873-43-5

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

$$$$
Sildenafil citrate.cdx
csChFnd80/10151915442D

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    5.2207   10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   11.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538    9.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   12.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   11.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8538   14.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2206   11.2995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3975    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 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  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (77)
269

>  <Formula> (77)
C28H38N6O11S

>  <MolWeight> (77)
666.69992

>  <Cat> (77)
S1431

>  <Name> (77)
Sildenafil citrate

>  <Synonyms> (77)
Viagra, Revatio 

>  <Target> (77)
PDE

>  <Form> (77)
Citrate

>  <CAS> (77)
171599-83-0

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/10151915442D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (78)
279

>  <Formula> (78)
C31H31ClFN7O2

>  <MolWeight> (78)
588.0749432

>  <Cat> (78)
S1451

>  <Name> (78)
Aurora A Inhibitor I

>  <Synonyms> (78)
N/A

>  <Target> (78)
Aurora Kinase

>  <Form> (78)
Free Base

>  <CAS> (78)
1158838-45-9

>  <URL> (78)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/10151915442D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    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
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
  9 14  2  0  0  0  0
 10 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 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (79)
280

>  <Formula> (79)
C30H33ClN4O2

>  <MolWeight> (79)
517.06162

>  <Cat> (79)
S1452

>  <Name> (79)
Ispinesib (SB-715992)

>  <Synonyms> (79)
N/A 

>  <Target> (79)
Kinesin

>  <Form> (79)
Free Base

>  <CAS> (79)
336113-53-2

>  <URL> (79)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/10151915442D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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JNK

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http://www.selleckchem.com/products/SP600125.html

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Calcitriol (Rocaltrol)

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Free Base

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32222-06-3

>  <URL> (82)
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VEGFR, PDGFR , FGFR 

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252916-29-3

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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (84)
304

>  <Formula> (84)
C27H32N6

>  <MolWeight> (84)
440.58318

>  <Cat> (84)
S1486

>  <Name> (84)
AEE788 (NVP-AEE788)

>  <Synonyms> (84)
N/A 

>  <Target> (84)
EGFR, Flt, VEGFR, HER2

>  <Form> (84)
Free Base

>  <CAS> (84)
497839-62-0

>  <URL> (84)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/10151915442D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
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  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
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 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
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 22 24  1  0  0  0  0
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 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (85)
305

>  <Formula> (85)
C19H31N5O2

>  <MolWeight> (85)
361.48174

>  <Cat> (85)
S1487

>  <Name> (85)
PHA-793887

>  <Synonyms> (85)
N/A

>  <Target> (85)
CDK

>  <Form> (85)
Free Base

>  <CAS> (85)
718630-59-2

>  <URL> (85)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Fludarabine.cdx
csChFnd80/10151915442D

 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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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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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
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 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> (86)
309

>  <Formula> (86)
C10H12FN5O4

>  <MolWeight> (86)
285.2317832

>  <Cat> (86)
S1491

>  <Name> (86)
Fludarabine (Fludara)

>  <Synonyms> (86)
F-ara-A, NSC 118218 

>  <Target> (86)
STAT, DNA/RNA Synthesis

>  <Form> (86)
Free Base

>  <CAS> (86)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/10151915442D

 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
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    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 12  5  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (87)
311

>  <Formula> (87)
C23H31NO7

>  <MolWeight> (87)
433.49474

>  <Cat> (87)
S1501

>  <Name> (87)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (87)
CellCept, RS 61443, TM-MMF

>  <Target> (87)
Dehydrogenase

>  <Form> (87)
Free Base

>  <CAS> (87)
128794-94-5

>  <URL> (87)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/10151915442D

 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
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (88)
314

>  <Formula> (88)
C22H19N3O4

>  <MolWeight> (88)
389.40396

>  <Cat> (88)
S1512

>  <Name> (88)
Tadalafil (Cialis)

>  <Synonyms> (88)
IC 351

>  <Target> (88)
PDE

>  <Form> (88)
Free Base

>  <CAS> (88)
171596-29-5

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

$$$$
SB 939.cdx
csChFnd80/10151915442D

 26 27  0  0  0  0  0  0  0  0999 V2000
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mTOR

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1009298-09-2

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http://www.selleckchem.com/products/AZD8055.html

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Akt, PDK-1

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Free Base

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1191951-57-1

>  <URL> (94)
http://www.selleckchem.com/products/PHT-427.html

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347

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C13H11N3O4

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Pomalidomide

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CC-4047

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TNF-alpha, COX

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Free Base

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19171-19-8

>  <URL> (95)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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>  <Mol_ID> (96)
351

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C22H33ClN6

>  <MolWeight> (96)
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>  <Name> (96)
BS-181 HCl

>  <Synonyms> (96)
N/A

>  <Target> (96)
CDK 

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Hydrochloride

>  <CAS> (96)
1397219-81-6

>  <URL> (96)
http://www.selleckchem.com/products/BS-181.html

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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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (97)
360

>  <Formula> (97)
C27H30Cl2F2N6O

>  <MolWeight> (97)
563.4695064

>  <Cat> (97)
S2686

>  <Name> (97)
NVP-BSK805 2HCl

>  <Synonyms> (97)
N/A

>  <Target> (97)
JAK

>  <Form> (97)
HCl

>  <CAS> (97)
1092499-93-8 (free base)

>  <URL> (97)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/10151915442D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (98)
373

>  <Formula> (98)
C21H26O5

>  <MolWeight> (98)
358.42814

>  <Cat> (98)
S1622

>  <Name> (98)
Prednisone (Adasone)

>  <Synonyms> (98)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (98)
Glucocorticoid Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/10151915442D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
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  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (99)
374

>  <Formula> (99)
C5H9NO3S

>  <MolWeight> (99)
163.19486

>  <Cat> (99)
S1623

>  <Name> (99)
Acetylcysteine

>  <Synonyms> (99)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (99)
AChR

>  <Form> (99)
Free Base

>  <CAS> (99)
616-91-1

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

$$$$
ALLI (orlistat).cdx
csChFnd80/10151915442D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  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
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (100)
379

>  <Formula> (100)
C29H53NO5

>  <MolWeight> (100)
495.73482

>  <Cat> (100)
S1629

>  <Name> (100)
Orlistat (Alli, Xenical)

>  <Synonyms> (100)
Tetrahydrolipstatin

>  <Target> (100)
Lipase

>  <Form> (100)
Free Base

>  <CAS> (100)
96829-58-2

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

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/10151915442D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 14  8  1  0  0  0  0
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 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> (101)
388

>  <Formula> (101)
C16H14O3

>  <MolWeight> (101)
254.28056

>  <Cat> (101)
S1645

>  <Name> (101)
Ketoprofen (Actron)

>  <Synonyms> (101)
Orudis, Oruvail 

>  <Target> (101)
COX

>  <Form> (101)
Free Base

>  <CAS> (101)
22071-15-4

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

$$$$
AT101.cdx
csChFnd80/10151915442D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (102)
392

>  <Formula> (102)
C32H34O10

>  <MolWeight> (102)
578.60636

>  <Cat> (102)
S2812

>  <Name> (102)
AT101

>  <Synonyms> (102)
N/A

>  <Target> (102)
Bcl-2

>  <Form> (102)
Free Base

>  <CAS> (102)
866541-93-7

>  <URL> (102)
http://www.selleckchem.com/products/at101.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/10151915442D

 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
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  3 10  1  0  0  0  0
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 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (103)
409

>  <Formula> (103)
C10H20N2S4

>  <MolWeight> (103)
296.5392

>  <Cat> (103)
S1680

>  <Name> (103)
Disulfiram (Antabuse)

>  <Synonyms> (103)
Antabuse, Antabus

>  <Target> (103)
Dehydrogenase

>  <Form> (103)
Free Base

>  <CAS> (103)
97-77-8

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/10151915442D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (104)
416

>  <Formula> (104)
C6H14O6S2

>  <MolWeight> (104)
246.30176

>  <Cat> (104)
S1692

>  <Name> (104)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (104)
Myleran, Busulfex

>  <Target> (104)
NULL

>  <Form> (104)
Free Base

>  <CAS> (104)
55-98-1

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10151915442D

 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
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    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
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    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (105)
422

>  <Formula> (105)
C16H31NaO4

>  <MolWeight> (105)
310.40471

>  <Cat> (105)
S1703

>  <Name> (105)
Divalproex sodium

>  <Synonyms> (105)
Depakote, Epival

>  <Target> (105)
HDAC

>  <Form> (105)
Sodium Salt

>  <CAS> (105)
76584-70-8

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

$$$$
DCC-2036.cdx
csChFnd80/10151915442D

 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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    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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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    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
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 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
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
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 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
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 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> (106)
427

>  <Formula> (106)
C30H28FN7O3

>  <MolWeight> (106)
553.5868232

>  <Cat> (106)
S2634

>  <Name> (106)
DCC-2036 (Rebastinib)

>  <Synonyms> (106)
N/A 

>  <Target> (106)
Bcr-Abl

>  <Form> (106)
Free Base

>  <CAS> (106)
1020172-07-9

>  <URL> (106)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/10151915442D

 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
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    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> (107)
433

>  <Formula> (107)
C9H7N7O2S

>  <MolWeight> (107)
277.26258

>  <Cat> (107)
S1721

>  <Name> (107)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (107)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (107)
Rho

>  <Form> (107)
Free Base

>  <CAS> (107)
446-86-6

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/10151915442D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (108)
439

>  <Formula> (108)
C14H13N3O4S2

>  <MolWeight> (108)
351.40072

>  <Cat> (108)
S1734

>  <Name> (108)
Meloxicam (Mobic)

>  <Synonyms> (108)
Metacam, Parocin 

>  <Target> (108)
COX

>  <Form> (108)
Free Base

>  <CAS> (108)
71125-38-7

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/10151915442D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 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
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 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> (109)
448

>  <Formula> (109)
C50H46CaF2N2O8

>  <MolWeight> (109)
880.9836464

>  <Cat> (109)
S1759

>  <Name> (109)
Pitavastatin calcium (Livalo)

>  <Synonyms> (109)
Livalo

>  <Target> (109)
HMG-CoA Reductase

>  <Form> (109)
Calcium salt

>  <CAS> (109)
147526-32-7

>  <URL> (109)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/10151915442D

 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> (110)
455

>  <Formula> (110)
C5H5N5S

>  <MolWeight> (110)
167.1917

>  <Cat> (110)
S1774

>  <Name> (110)
Thioguanine

>  <Synonyms> (110)
6-Thioguanine

>  <Target> (110)
Others

>  <Form> (110)
Free Base

>  <CAS> (110)
154-42-7

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10151915442D

 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
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 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> (111)
463

>  <Formula> (111)
C25H38O5

>  <MolWeight> (111)
418.56622

>  <Cat> (111)
S1792

>  <Name> (111)
Simvastatin (Zocor)

>  <Synonyms> (111)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (111)
HMG-CoA Reductase

>  <Form> (111)
Free Base

>  <CAS> (111)
79902-63-9

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/10151915442D

 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
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    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> (112)
464

>  <Formula> (112)
C23H32N2O5

>  <MolWeight> (112)
416.51058

>  <Cat> (112)
S1793

>  <Name> (112)
Ramipril (Altace)

>  <Synonyms> (112)
Tritace

>  <Target> (112)
RAAS

>  <Form> (112)
Free Base

>  <CAS> (112)
87333-19-5

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

$$$$
CEENU (lomustine).cdx
csChFnd80/10151915442D

 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> (113)
476

>  <Formula> (113)
C9H16ClN3O2

>  <MolWeight> (113)
233.69524

>  <Cat> (113)
S1840

>  <Name> (113)
Lomustine (CeeNU)

>  <Synonyms> (113)
CCNU 

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

>  <CAS> (113)
13010-47-4

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10151915442D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (114)
492

>  <Formula> (114)
C32H37NO8

>  <MolWeight> (114)
563.63808

>  <Cat> (114)
S1972

>  <Name> (114)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (114)
Istubal

>  <Target> (114)
Estrogen/progestogen Receptor

>  <Form> (114)
Citrate

>  <CAS> (114)
54965-24-1

>  <URL> (114)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Tangeretin.cdx
csChFnd80/10151915442D

 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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  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
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 17 11  1  0  0  0  0
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 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> (115)
507

>  <Formula> (115)
C20H20O7

>  <MolWeight> (115)
372.3686

>  <Cat> (115)
S2363

>  <Name> (115)
Tangeretin (Tangeritin)

>  <Synonyms> (115)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (115)
ROS

>  <Form> (115)
Free Base

>  <CAS> (115)
481-53-8

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

$$$$
Tanshinone IIA.cdx
csChFnd80/10151915442D

 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
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    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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M  END
>  <Mol_ID> (116)
509

>  <Formula> (116)
C19H18O3

>  <MolWeight> (116)
294.34442

>  <Cat> (116)
S2365

>  <Name> (116)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (116)
Tanshinone B, Tanshinone II

>  <Target> (116)
Lipase

>  <Form> (116)
Free Base

>  <CAS> (116)
568-72-9

>  <URL> (116)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/10151915442D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 12  7  1  0  0  0  0
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 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (117)
517

>  <Formula> (117)
C21H22O9

>  <MolWeight> (117)
418.39398

>  <Cat> (117)
S2375

>  <Name> (117)
Aloin (Barbaloin)

>  <Synonyms> (117)
Barbaloin

>  <Target> (117)
Tyrosinase

>  <Form> (117)
Free Base

>  <CAS> (117)
1415-73-2 

>  <URL> (117)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Dioscin.cdx
csChFnd80/10151915442D

 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> (118)
521

>  <Formula> (118)
C45H72O16

>  <MolWeight> (118)
869.04358

>  <Cat> (118)
S2379

>  <Name> (118)
Dioscin (Collettiside III)

>  <Synonyms> (118)
Collettiside III, CCRIS 4123 

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
19057-60-4 

>  <URL> (118)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Polydatin.cdx
csChFnd80/10151915442D

 28 30  0  0  0  0  0  0  0  0999 V2000
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    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   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
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    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
  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  6  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
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (119)
531

>  <Formula> (119)
C20H22O8

>  <MolWeight> (119)
390.38388

>  <Cat> (119)
S2390

>  <Name> (119)
Polydatin(Piceid)

>  <Synonyms> (119)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (119)
Phospholipase (e.g. PLA)

>  <Form> (119)
Free Base

>  <CAS> (119)
65914-17-2

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

$$$$
Salidroside.cdx
csChFnd80/10151915442D

 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
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    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
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (120)
536

>  <Formula> (120)
C14H20O7

>  <MolWeight> (120)
300.3044

>  <Cat> (120)
S2396

>  <Name> (120)
Salidroside (Rhodioloside)

>  <Synonyms> (120)
Rhodioloside

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <CAS> (120)
10338-51-9

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

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/10151915442D

 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
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   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
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  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 21  2  0  0  0  0
 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
 23 26  1  0  0  0  0
 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 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 41  1  0  0  0  0
M  END
>  <Mol_ID> (121)
540

>  <Formula> (121)
C33H34N6O6

>  <MolWeight> (121)
610.65966

>  <Cat> (121)
S2037

>  <Name> (121)
Candesartan cilexetil (Atacand)

>  <Synonyms> (121)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (121)
RAAS

>  <Form> (121)
Free Base

>  <CAS> (121)
145040-37-5

>  <URL> (121)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/10151915442D

 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
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 16 17  1  0  0  0  0
 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> (122)
545

>  <Formula> (122)
C16H21NO3

>  <MolWeight> (122)
275.34284

>  <Cat> (122)
S2127

>  <Name> (122)
S-(+)-Rolipram

>  <Synonyms> (122)
N/A

>  <Target> (122)
PDE

>  <Form> (122)
Free Base

>  <CAS> (122)
85416-73-5

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

$$$$
KW2449.cdx
csChFnd80/10151915442D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    5.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0649    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (123)
562

>  <Formula> (123)
C20H20N4O

>  <MolWeight> (123)
332.399

>  <Cat> (123)
S2158

>  <Name> (123)
KW 2449

>  <Synonyms> (123)
N/A

>  <Target> (123)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (123)
Free Base

>  <CAS> (123)
1000669-72-6

>  <URL> (123)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (124)
564

>  <Formula> (124)
C24H16F6N6O

>  <MolWeight> (124)
518.4138592

>  <Cat> (124)
S2161

>  <Name> (124)
RAF265 (CHIR-265)

>  <Synonyms> (124)
N/A 

>  <Target> (124)
Raf, VEGFR

>  <Form> (124)
Free Base

>  <CAS> (124)
927880-90-8

>  <URL> (124)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (125)
567

>  <Formula> (125)
C7H17Cl2N2O3P

>  <MolWeight> (125)
279.101241

>  <Cat> (125)
S2057

>  <Name> (125)
Cyclophosphamide monohydrate

>  <Synonyms> (125)
N/A

>  <Target> (125)
DNA alkylator

>  <Form> (125)
Monohydrate

>  <CAS> (125)
6055-19-2

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

$$$$
Avasimibe.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (126)
578

>  <Formula> (126)
C29H43NO4S

>  <MolWeight> (126)
501.72102

>  <Cat> (126)
S2187

>  <Name> (126)
Avasimibe (CI-1011)

>  <Synonyms> (126)
CI-1011

>  <Target> (126)
P450

>  <Form> (126)
Free Base

>  <CAS> (126)
166518-60-1 

>  <URL> (126)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
CYT997.cdx
csChFnd80/10151915442D

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Free Base

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917111-44-5

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http://www.selleckchem.com/products/CYT997.html

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Pim

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Free Base

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1025065-69-3

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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

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183320-51-6

>  <URL> (129)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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JAK

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Free Base

>  <CAS> (130)
905586-69-8

>  <URL> (130)
http://www.selleckchem.com/products/AZ-960.html

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Gamma-secretase, Beta Amyloid

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208255-80-5

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>  <Mol_ID> (132)
594

>  <Formula> (132)
C16H16N6O

>  <MolWeight> (132)
308.33784

>  <Cat> (132)
S2218

>  <Name> (132)
Torkinib (PP242)

>  <Synonyms> (132)
TORKinib 

>  <Target> (132)
mTOR

>  <Form> (132)
Free Base

>  <CAS> (132)
1092351-67-1

>  <URL> (132)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (133)
595

>  <Formula> (133)
C23H22N6O2

>  <MolWeight> (133)
414.45978

>  <Cat> (133)
S2219

>  <Name> (133)
Momelotinib (CYT387)

>  <Synonyms> (133)
CYT 11387 

>  <Target> (133)
JAK 

>  <Form> (133)
Free Base

>  <CAS> (133)
1056634-68-4

>  <URL> (133)
http://www.selleckchem.com/products/Cyt387.html

$$$$
VX 765.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (134)
613

>  <Formula> (134)
C24H33ClN4O6

>  <MolWeight> (134)
508.99502

>  <Cat> (134)
S2228

>  <Name> (134)
Belnacasan (VX-765)

>  <Synonyms> (134)
N/A

>  <Target> (134)
Caspase

>  <Form> (134)
Free Base

>  <CAS> (134)
273404-37-8

>  <URL> (134)
http://www.selleckchem.com/products/VX-765.html

$$$$
dihydroartemisinin.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (135)
625

>  <Formula> (135)
C15H24O5

>  <MolWeight> (135)
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>  <Cat> (135)
S2290

>  <Name> (135)
Dihydroartemisinin (DHA)

>  <Synonyms> (135)
N/A 

>  <Target> (135)
Others

>  <Form> (135)
Free Base

>  <CAS> (135)
71939-50-9

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

$$$$
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csChFnd80/10151915442D

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M  END
>  <Mol_ID> (136)
629

>  <Formula> (136)
C20H16N2O5

>  <MolWeight> (136)
364.35144

>  <Cat> (136)
S2423

>  <Name> (136)
10-Hydroxycamptothecin

>  <Synonyms> (136)
N/A 

>  <Target> (136)
Topoisomerase

>  <Form> (136)
Free Base

>  <CAS> (136)
19685-09-7

>  <URL> (136)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Limonin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (137)
647

>  <Formula> (137)
C26H30O8

>  <MolWeight> (137)
470.5116

>  <Cat> (137)
S2319

>  <Name> (137)
Limonin

>  <Synonyms> (137)
N/A

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (138)
650

>  <Formula> (138)
C15H24N2O

>  <MolWeight> (138)
248.36386

>  <Cat> (138)
S2322

>  <Name> (138)
Matrine ((+)-Matrine)

>  <Synonyms> (138)
(+)-Matrine

>  <Target> (138)
Opioid Receptor

>  <Form> (138)
Free Base

>  <CAS> (138)
519-02-8 

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

$$$$
Myricitrin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (139)
653

>  <Formula> (139)
C21H20O12

>  <MolWeight> (139)
464.3763

>  <Cat> (139)
S2327

>  <Name> (139)
Myricitrin (Myricitrine)

>  <Synonyms> (139)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (139)
PKC

>  <Form> (139)
Free Base

>  <CAS> (139)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/10151915442D

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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
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (140)
655

>  <Formula> (140)
C27H32O14

>  <MolWeight> (140)
580.53458

>  <Cat> (140)
S2329

>  <Name> (140)
Naringin (Naringoside)

>  <Synonyms> (140)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (140)
P450 (e.g. CYP17)

>  <Form> (140)
Free Base

>  <CAS> (140)
10236-47-2 

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

$$$$
Osthole.cdx
csChFnd80/10151915442D

 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> (141)
661

>  <Formula> (141)
C15H16O3

>  <MolWeight> (141)
244.28574

>  <Cat> (141)
S2337

>  <Name> (141)
Osthole (Osthol)

>  <Synonyms> (141)
Osthol, Ostole, Ostol

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
484-12-8

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

$$$$
Oxymatrine.cdx
csChFnd80/10151915442D

 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> (142)
662

>  <Formula> (142)
C15H24N2O2

>  <MolWeight> (142)
264.36326

>  <Cat> (142)
S2338

>  <Name> (142)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (142)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (142)
Others

>  <Form> (142)
Free Base

>  <CAS> (142)
16837-52-8 

>  <URL> (142)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/10151915442D

 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> (143)
664

>  <Formula> (143)
C15H20O3

>  <MolWeight> (143)
248.3175

>  <Cat> (143)
S2341

>  <Name> (143)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (143)
N/A 

>  <Target> (143)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (143)
Free Base

>  <CAS> (143)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/10151915442D

 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> (144)
669

>  <Formula> (144)
C15H14O9

>  <MolWeight> (144)
338.26626

>  <Cat> (144)
S2347

>  <Name> (144)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (144)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (144)
Others

>  <Form> (144)
Dihydrate

>  <CAS> (144)
6151-25-3

>  <URL> (144)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Sclareol.cdx
csChFnd80/10151915442D

 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
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M  END
>  <Mol_ID> (145)
673

>  <Formula> (145)
C20H36O2

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S2354

>  <Name> (145)
Sclareol

>  <Synonyms> (145)
N/A

>  <Target> (145)
Others

>  <Form> (145)
Free Base

>  <CAS> (145)
515-03-7

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (146)
676

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C15H12O4

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Isoliquiritigenin

>  <Synonyms> (146)
N/A

>  <Target> (146)
Others

>  <Form> (146)
Free Base

>  <CAS> (146)
961-29-5

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

$$$$
Curcumol.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (147)
679

>  <Formula> (147)
C15H24O2

>  <MolWeight> (147)
236.34986

>  <Cat> (147)
S2407

>  <Name> (147)
Curcumol

>  <Synonyms> (147)
N/A

>  <Target> (147)
JAK

>  <Form> (147)
Free Base

>  <CAS> (147)
4871-97-0

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

$$$$
LY 411575.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (148)
701

>  <Formula> (148)
C26H23F2N3O4

>  <MolWeight> (148)
479.4753264

>  <Cat> (148)
S2714

>  <Name> (148)
LY411575

>  <Synonyms> (148)
N/A 

>  <Target> (148)
Gamma-secretase

>  <Form> (148)
Free Base

>  <CAS> (148)
209984-57-6

>  <URL> (148)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (149)
704

>  <Formula> (149)
C26H35N7O2S

>  <MolWeight> (149)
509.6668

>  <Cat> (149)
S2692

>  <Name> (149)
TG101209

>  <Synonyms> (149)
N/A

>  <Target> (149)
Flt, JAK, c-RET

>  <Form> (149)
Free Base

>  <CAS> (149)
936091-14-4

>  <URL> (149)
http://www.selleckchem.com/products/tg101209.html

$$$$
Mycophenolic acid.cdx
csChFnd80/10151915442D

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    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
  7 14  2  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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (150)
711

>  <Formula> (150)
C17H20O6

>  <MolWeight> (150)
320.3371

>  <Cat> (150)
S2487

>  <Name> (150)
Mycophenolic acid

>  <Synonyms> (150)
Mycophenolate, RS-61443

>  <Target> (150)
Dehydrogenase

>  <Form> (150)
Free Base

>  <CAS> (150)
24280-93-1

>  <URL> (150)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
CP-690550 citrate.cdx
csChFnd80/10151915442D

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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  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
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (151)
748

>  <Formula> (151)
C22H28N6O8

>  <MolWeight> (151)
504.49312

>  <Cat> (151)
S5001

>  <Name> (151)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (151)
N/A 

>  <Target> (151)
JAK

>  <Form> (151)
Citrate

>  <CAS> (151)
540737-29-9

>  <URL> (151)
http://www.selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/10151915442D

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    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
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 31 37  2  0  0  0  0
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 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (152)
749

>  <Formula> (152)
C32H36ClNO8

>  <MolWeight> (152)
598.08314

>  <Cat> (152)
S1776

>  <Name> (152)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (152)
Fareston, Acapodene

>  <Target> (152)
Estrogen/progestogen Receptor

>  <Form> (152)
Citrate 

>  <CAS> (152)
89778-27-8

>  <URL> (152)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
BI 6727.cdx
csChFnd80/10151915442D

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PLK 

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Free Base

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755038-65-4

>  <URL> (153)
http://www.selleckchem.com/products/BI6727-Volasertib.html

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Proteasome

>  <Form> (154)
Free Base

>  <CAS> (154)
133407-82-6 

>  <URL> (154)
http://www.selleckchem.com/products/MG132.html

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765

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C17H17N7

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PP-121

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N/A

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DNA-PK, mTOR, PDGF

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Free Base

>  <CAS> (155)
1092788-83-4

>  <URL> (155)
http://www.selleckchem.com/products/PP121.html

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768

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DUB, Bcr-Abl

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Free Base

>  <CAS> (156)
856243-80-6

>  <URL> (156)
http://www.selleckchem.com/products/WP1130.html

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N/A 

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PI3K

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Free Base

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944396-07-0

>  <URL> (157)
http://www.selleckchem.com/products/BKM-120.html

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JAK 

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Free Base

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936091-26-8

>  <URL> (170)
http://www.selleckchem.com/products/tg-101348.html

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N/A 

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mTOR, PI3K

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Free Base

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1032754-93-0

>  <URL> (171)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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EGFR

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1110813-31-4

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855

>  <Formula> (173)
C16H10ClN3O5

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SB 415286

>  <Synonyms> (173)
N/A

>  <Target> (173)
GSK-3

>  <Form> (173)
Free Base

>  <CAS> (173)
264218-23-7

>  <URL> (173)
http://www.selleckchem.com/products/sb-415286.html

$$$$
SCH727965.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (174)
858

>  <Formula> (174)
C21H28N6O2

>  <MolWeight> (174)
396.48602

>  <Cat> (174)
S2768

>  <Name> (174)
Dinaciclib (SCH727965)

>  <Synonyms> (174)
N/A 

>  <Target> (174)
CDK

>  <Form> (174)
Free Base

>  <CAS> (174)
779353-01-4

>  <URL> (174)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (175)
864

>  <Formula> (175)
C23H28N4O2

>  <MolWeight> (175)
392.49402

>  <Cat> (175)
S2738

>  <Name> (175)
PAC-1

>  <Synonyms> (175)
Procaspase activating compound 1

>  <Target> (175)
Caspase

>  <Form> (175)
Free Base

>  <CAS> (175)
315183-21-2

>  <URL> (175)
http://www.selleckchem.com/products/pac-1.html

$$$$
PF-04691502.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (176)
868

>  <Formula> (176)
C22H27N5O4

>  <MolWeight> (176)
425.48088

>  <Cat> (176)
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>  <Name> (176)
PF-04691502

>  <Synonyms> (176)
N/A

>  <Target> (176)
mTOR, PI3K, Akt

>  <Form> (176)
Free Base

>  <CAS> (176)
1013101-36-4 

>  <URL> (176)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lonidamine.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (177)
899

>  <Formula> (177)
C15H10Cl2N2O2

>  <MolWeight> (177)
321.1581

>  <Cat> (177)
S2610

>  <Name> (177)
Lonidamine

>  <Synonyms> (177)
N/A

>  <Target> (177)
Others

>  <Form> (177)
Free Base

>  <CAS> (177)
50264-69-2

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

$$$$
Geniposidic acid.cdx
csChFnd80/10151915442D

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Geniposidic acid

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N/A

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Immunology & Inflammation related

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Free Base

>  <CAS> (178)
27741-01-1

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

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>  <Mol_ID> (179)
937

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C30H29N5O5

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>  <Name> (179)
AMG458

>  <Synonyms> (179)
N/A

>  <Target> (179)
c-Met

>  <Form> (179)
Free Base

>  <CAS> (179)
913376-83-7 

>  <URL> (179)
http://www.selleckchem.com/products/amg458.html

$$$$
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csChFnd80/10151915442D

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C27H25N5O2

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AZ628

>  <Synonyms> (180)
N/A

>  <Target> (180)
Raf 

>  <Form> (180)
Free Base

>  <CAS> (180)
878739-06-1

>  <URL> (180)
http://www.selleckchem.com/products/az628.html

$$$$
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>  <Mol_ID> (181)
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>  <Formula> (181)
C20H20N4O3

>  <MolWeight> (181)
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>  <Cat> (181)
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>  <Name> (181)
Ganetespib (STA-9090)

>  <Synonyms> (181)
N/A 

>  <Target> (181)
HSP

>  <Form> (181)
Free Base

>  <CAS> (181)
888216-25-9

>  <URL> (181)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
NVP-BGT226.cdx
csChFnd80/10151915442D

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1245537-68-1

>  <URL> (182)
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AG1024.cdx
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IGF-1R

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65678-07-1

>  <URL> (183)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
KW-2478.cdx
csChFnd80/10151915442D

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http://www.selleckchem.com/products/kw-2478.html

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>  <URL> (185)
http://www.selleckchem.com/products/arq-197.html

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N/A

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PDK-1 

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Free Base

>  <CAS> (186)
702674-56-4

>  <URL> (186)
http://www.selleckchem.com/products/bx-912.html

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PCI-34051

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HDAC 

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950762-95-5

>  <URL> (187)
http://www.selleckchem.com/products/pci-34051.html

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1339928-25-4

>  <URL> (188)
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31430-18-9

>  <URL> (189)
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M  END
>  <Mol_ID> (195)
988

>  <Formula> (195)
C17H14BrN3O

>  <MolWeight> (195)
356.21656

>  <Cat> (195)
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>  <Name> (195)
WP1066

>  <Synonyms> (195)
N/A

>  <Target> (195)
JAK 

>  <Form> (195)
Free Base

>  <CAS> (195)
857064-38-1

>  <URL> (195)
http://www.selleckchem.com/products/wp1066.html

$$$$
Piceatannol.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (196)
995

>  <Formula> (196)
C14H12O4

>  <MolWeight> (196)
244.24268

>  <Cat> (196)
S3026

>  <Name> (196)
Piceatannol

>  <Synonyms> (196)
N/A 

>  <Target> (196)
Others

>  <Form> (196)
Free Base

>  <CAS> (196)
10083-24-6

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

$$$$
Lonafarnib.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (197)
998

>  <Formula> (197)
C27H31Br2ClN4O2

>  <MolWeight> (197)
638.82164

>  <Cat> (197)
S2797

>  <Name> (197)
Lonafarnib (SCH66336)

>  <Synonyms> (197)
N/A 

>  <Target> (197)
Transferase

>  <Form> (197)
Free Base

>  <CAS> (197)
193275-84-2

>  <URL> (197)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (198)
999

>  <Formula> (198)
C27H44O7

>  <MolWeight> (198)
480.63406

>  <Cat> (198)
S2417

>  <Name> (198)
20-Hydroxyecdysone

>  <Synonyms> (198)
N/A 

>  <Target> (198)
Others

>  <Form> (198)
Free Base

>  <CAS> (198)
5289-74-7

>  <URL> (198)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (199)
1001

>  <Formula> (199)
C26H22N2O2

>  <MolWeight> (199)
394.46508

>  <Cat> (199)
S2804

>  <Name> (199)
Sirtinol

>  <Synonyms> (199)
N/A 

>  <Target> (199)
Sirtuin 

>  <Form> (199)
Free Base

>  <CAS> (199)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (200)
1005

>  <Formula> (200)
C41H42N4O8

>  <MolWeight> (200)
718.79418

>  <Cat> (200)
S1786

>  <Name> (200)
Verteporfin (Visudyne)

>  <Synonyms> (200)
Visudyne

>  <Target> (200)
5-alpha Reductase 

>  <Form> (200)
Free Base

>  <CAS> (200)
129497-78-5

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

$$$$
AG-879.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (201)
1011

>  <Formula> (201)
C18H24N2OS

>  <MolWeight> (201)
316.46096

>  <Cat> (201)
S2816

>  <Name> (201)
Tyrphostin AG 879 (AG 879)

>  <Synonyms> (201)
N/A 

>  <Target> (201)
HER2

>  <Form> (201)
Free Base

>  <CAS> (201)
148741-30-4

>  <URL> (201)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Torin 2.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (202)
1012

>  <Formula> (202)
C24H15F3N4O

>  <MolWeight> (202)
432.3973096

>  <Cat> (202)
S2817

>  <Name> (202)
Torin 2

>  <Synonyms> (202)
N/A 

>  <Target> (202)
mTOR

>  <Form> (202)
Free Base

>  <CAS> (202)
1223001-51-1

>  <URL> (202)
http://www.selleckchem.com/products/torin-2.html

$$$$
vildagliptin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (203)
1014

>  <Formula> (203)
C17H25N3O2

>  <MolWeight> (203)
303.3993

>  <Cat> (203)
S3033

>  <Name> (203)
Vildagliptin (LAF-237)

>  <Synonyms> (203)
Galvus 

>  <Target> (203)
DPP-4

>  <Form> (203)
Free Base

>  <CAS> (203)
274901-16-5

>  <URL> (203)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (204)
1016

>  <Formula> (204)
C15H15N3O2

>  <MolWeight> (204)
269.2985

>  <Cat> (204)
S2818

>  <Name> (204)
CI994 (Tacedinaline)

>  <Synonyms> (204)
PD-123654 

>  <Target> (204)
HDAC

>  <Form> (204)
Free Base

>  <CAS> (204)
112522-64-2

>  <URL> (204)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (205)
1018

>  <Formula> (205)
C27H30ClNO10

>  <MolWeight> (205)
563.9808

>  <Cat> (205)
S3035

>  <Name> (205)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (205)
N/A 

>  <Target> (205)
Telomerase

>  <Form> (205)
Hydrochloride

>  <CAS> (205)
23541-50-6

>  <URL> (205)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/10151915442D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (206)
1019

>  <Formula> (206)
C23H25ClN6O3

>  <MolWeight> (206)
468.936

>  <Cat> (206)
S2820

>  <Name> (206)
NVP-TAE226

>  <Synonyms> (206)
N/A 

>  <Target> (206)
FAK

>  <Form> (206)
Free Base

>  <CAS> (206)
761437-28-9

>  <URL> (206)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Thalidomide.cdx
csChFnd80/10151915442D

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 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (207)
1024

>  <Formula> (207)
C13H10N2O4

>  <MolWeight> (207)
258.2295

>  <Cat> (207)
S1193

>  <Name> (207)
Thalidomide

>  <Synonyms> (207)
Thalomid 

>  <Target> (207)
E3 Ligase ,TNF-alpha

>  <Form> (207)
Free Base

>  <CAS> (207)
50-35-1

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

$$$$
Dacarbazine.cdx
csChFnd80/10151915442D

 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
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
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  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 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> (208)
1027

>  <Formula> (208)
C6H10N6O

>  <MolWeight> (208)
182.1832

>  <Cat> (208)
S1221

>  <Name> (208)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (208)
DTIC 

>  <Target> (208)
DNA/RNA Synthesis

>  <Form> (208)
Free Base

>  <CAS> (208)
891986

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

$$$$
PHA.cdx
csChFnd80/10151915442D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (209)
1035

>  <Formula> (209)
C12H11N3O

>  <MolWeight> (209)
213.23524

>  <Cat> (209)
S2742

>  <Name> (209)
PHA-767491

>  <Synonyms> (209)
N/A 

>  <Target> (209)
CDK

>  <Form> (209)
Free Base

>  <CAS> (209)
845714-00-3

>  <URL> (209)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/10151915442D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (210)
1037

>  <Formula> (210)
C7H6NaO3

>  <MolWeight> (210)
161.11051

>  <Cat> (210)
S3137

>  <Name> (210)
Sodium salicylate

>  <Synonyms> (210)
N/A 

>  <Target> (210)
NF-¦ÊB

>  <Form> (210)
sodium salt

>  <CAS> (210)
54-21-7

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

$$$$
Tideglusib.cdx
csChFnd80/10151915442D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7353    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
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
 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 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (211)
1069

>  <Formula> (211)
C19H14N2O2S

>  <MolWeight> (211)
334.39166

>  <Cat> (211)
S2823

>  <Name> (211)
Tideglusib

>  <Synonyms> (211)
N/A 

>  <Target> (211)
GSK-3

>  <Form> (211)
Free Base

>  <CAS> (211)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/10151915442D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    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  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1071

>  <Formula> (212)
C6H8O6

>  <MolWeight> (212)
176.12412

>  <Cat> (212)
S3114

>  <Name> (212)
Vitamin C (Ascorbic acid)

>  <Synonyms> (212)
N/A 

>  <Target> (212)
Vitamin

>  <Form> (212)
Free Base

>  <CAS> (212)
50-81-7

>  <URL> (212)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/10151915442D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    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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 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 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
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
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 43 45  1  0  0  0  0
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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (213)
1073

>  <Formula> (213)
C40H57N5O7

>  <MolWeight> (213)
719.90988

>  <Cat> (213)
S2853

>  <Name> (213)
Carfilzomib (PR-171)

>  <Synonyms> (213)
N/A 

>  <Target> (213)
Proteasome

>  <Form> (213)
Free Base

>  <CAS> (213)
868540-17-4

>  <URL> (213)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
WHI-P154.cdx
csChFnd80/10151915442D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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> (214)
1091

>  <Formula> (214)
C16H14BrN3O3

>  <MolWeight> (214)
376.20466

>  <Cat> (214)
S2867

>  <Name> (214)
WHI-P154

>  <Synonyms> (214)
N/A

>  <Target> (214)
JAK, EGFR

>  <Form> (214)
Free Base

>  <CAS> (214)
211555-04-3

>  <URL> (214)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/10151915442D

 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
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  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> (215)
1108

>  <Formula> (215)
C9H10O3

>  <MolWeight> (215)
166.1739

>  <Cat> (215)
S2425

>  <Name> (215)
Apocynin (Acetovanillone)

>  <Synonyms> (215)
N/A

>  <Target> (215)
NADPH oxidase

>  <Form> (215)
Free Base

>  <CAS> (215)
498-02-2

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

$$$$
Gambogic acid.cdx
csChFnd80/10151915442D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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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 14 17  2  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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 21 27  1  0  0  0  0
 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> (216)
1110

>  <Formula> (216)
C38H44O8

>  <MolWeight> (216)
628.75116

>  <Cat> (216)
S2448

>  <Name> (216)
Gambogic Acid

>  <Synonyms> (216)
N/A

>  <Target> (216)
Bcl-2,Caspase

>  <Form> (216)
Free Base

>  <CAS> (216)
2752-65-0

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

$$$$
MRS 2578.cdx
csChFnd80/10151915442D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    5.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1029    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 12  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  8  2  0  0  0  0
  9  3  2  0  0  0  0
  4  7  2  0  0  0  0
 10  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 13  2  0  0  0  0
 23 13  1  0  0  0  0
 16 14  2  0  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 28 17  1  0  0  0  0
 18 27  1  0  0  0  0
 26 19  2  0  0  0  0
 25 20  2  0  0  0  0
 21 23  2  0  0  0  0
 26 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (217)
1114

>  <Formula> (217)
C20H20N6S4

>  <MolWeight> (217)
472.673

>  <Cat> (217)
S2855

>  <Name> (217)
MRS 2578

>  <Synonyms> (217)
N/A

>  <Target> (217)
P2 Receptor

>  <Form> (217)
Free Base

>  <CAS> (217)
711019-86-2

>  <URL> (217)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Triptolide.cdx
csChFnd80/10151915442D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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Free Base

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137975-06-5

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

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1180

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C23H23N7O5

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Pralatrexate(Folotyn)

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Folotyn

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DHFR

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Free Base

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146464-95-1

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

$$$$
Pranoprofen.cdx
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Pranoprofen

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COX

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52549-17-4

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

$$$$
Moexipril hydrochloride.cdx
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1206

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C27H35ClN2O7

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Moexipril HCl

>  <Synonyms> (225)
N/A

>  <Target> (225)
RAAS

>  <Form> (225)
Hydrochloride

>  <CAS> (225)
82586-52-5

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

$$$$
Rasagiline mesylate.cdx
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267.34398

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S2102

>  <Name> (226)
Rasagiline mesylate

>  <Synonyms> (226)
N/A

>  <Target> (226)
MAO

>  <Form> (226)
Mesylate

>  <CAS> (226)
161735-79-1

>  <URL> (226)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (227)
1241

>  <Formula> (227)
C18H14N4O5S

>  <MolWeight> (227)
398.39256

>  <Cat> (227)
S1576

>  <Name> (227)
Sulfasalazine (Azulfidine)

>  <Synonyms> (227)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (227)
COX,NF-¦ÊB

>  <Form> (227)
Free Base

>  <CAS> (227)
599-79-1

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

$$$$
BAY 11-7082.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (228)
1243

>  <Formula> (228)
C10H9NO2S

>  <MolWeight> (228)
207.24896

>  <Cat> (228)
S2913

>  <Name> (228)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (228)
N/A

>  <Target> (228)
I¦ÊB/IKK

>  <Form> (228)
Free Base

>  <CAS> (228)
19542-67-7

>  <URL> (228)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (229)
1244

>  <Formula> (229)
C15H9Cl2NO2

>  <MolWeight> (229)
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>  <Cat> (229)
S2927

>  <Name> (229)
Apoptosis Activator 2

>  <Synonyms> (229)
N/A

>  <Target> (229)
Caspase

>  <Form> (229)
Free Base

>  <CAS> (229)
79183-19-0

>  <URL> (229)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (230)
1245

>  <Formula> (230)
C18H13F3N4O2

>  <MolWeight> (230)
374.3166296

>  <Cat> (230)
S2899

>  <Name> (230)
GNF-2

>  <Synonyms> (230)
N/A

>  <Target> (230)
Bcr-Abl

>  <Form> (230)
Free Base

>  <CAS> (230)
778270-11-4

>  <URL> (230)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10151915442D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (231)
1246

>  <Formula> (231)
C16H19BrN2OS

>  <MolWeight> (231)
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>  <Cat> (231)
S2929

>  <Name> (231)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (231)
N/A

>  <Target> (231)
p53

>  <Form> (231)
HBr

>  <CAS> (231)
63208-82-2

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

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (232)
1260

>  <Formula> (232)
C32H30FN3O10

>  <MolWeight> (232)
635.5931032

>  <Cat> (232)
S4001

>  <Name> (232)
Cabozantinib malate

>  <Synonyms> (232)
N/A

>  <Target> (232)
VEGFR

>  <Form> (232)
Malate

>  <CAS> (232)
1140909-48-3

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

$$$$
PF-06405761.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (233)
1265

>  <Formula> (233)
C16H17N3O4S

>  <MolWeight> (233)
347.38888

>  <Cat> (233)
S1216

>  <Name> (233)
PFI-1(PF-6405761) 

>  <Synonyms> (233)
PF-06405761

>  <Target> (233)
Epigenetic Reader Domain

>  <Form> (233)
Free Base

>  <CAS> (233)
1403764-72-6

>  <URL> (233)
http://www.selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (234)
1269

>  <Formula> (234)
C24H40O3

>  <MolWeight> (234)
376.5726

>  <Cat> (234)
S4003

>  <Name> (234)
Lithocholic acid

>  <Synonyms> (234)
N/A

>  <Target> (234)
FXR

>  <Form> (234)
Free Base

>  <CAS> (234)
434-13-9

>  <URL> (234)
http://www.selleckchem.com/products/lithocholic-acid.html

$$$$
QNZ.cdx
csChFnd80/10151915442D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (235)
1282

>  <Formula> (235)
C22H20N4O

>  <MolWeight> (235)
356.4204

>  <Cat> (235)
S4902

>  <Name> (235)
QNZ (EVP4593)

>  <Synonyms> (235)
N/A

>  <Target> (235)
NF-¦ÊB

>  <Form> (235)
Free Base

>  <CAS> (235)
545380-34-5

>  <URL> (235)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Griseofulvin.cdx
csChFnd80/10151915442D

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   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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  2 17  1  0  0  0  0
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  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (236)
1312

>  <Formula> (236)
C17H17ClO6

>  <MolWeight> (236)
352.76628

>  <Cat> (236)
S4071

>  <Name> (236)
Griseofulvin

>  <Synonyms> (236)
N/A

>  <Target> (236)
Microtubule Associated

>  <Form> (236)
Free Base

>  <CAS> (236)
126-07-8

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

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10151915442D

 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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    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 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (237)
1334

>  <Formula> (237)
C10H11NaO2

>  <MolWeight> (237)
186.18291

>  <Cat> (237)
S4125

>  <Name> (237)
Sodium Phenylbutyrate

>  <Synonyms> (237)
N/A

>  <Target> (237)
HDAC

>  <Form> (237)
Sodium Salt

>  <CAS> (237)
1716-12-7

>  <URL> (237)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/10151915442D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 12  1  0  0  0  0
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 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> (238)
1380

>  <Formula> (238)
C16H19N3O4S

>  <MolWeight> (238)
349.40476

>  <Cat> (238)
S2693

>  <Name> (238)
Resminostat (RAS2410)

>  <Synonyms> (238)
4SC-201, BYK408740

>  <Target> (238)
HDAC

>  <Form> (238)
Free Base

>  <CAS> (238)
864814-88-0

>  <URL> (238)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Cepharanthine.cdx
csChFnd80/10151915442D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.9803    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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 17 12  1  0  0  0  0
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 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 38 33  1  0  0  0  0
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 38 40  1  0  0  0  0
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 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (239)
1386

>  <Formula> (239)
C37H38N2O6

>  <MolWeight> (239)
606.70742

>  <Cat> (239)
S4238

>  <Name> (239)
Cepharanthine

>  <Synonyms> (239)
N/A

>  <Target> (239)
TNF-alpha

>  <Form> (239)
Free Base

>  <CAS> (239)
481-49-2

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

$$$$
b-AP15.cdx
csChFnd80/10151915442D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (240)
1400

>  <Formula> (240)
C22H17N3O6

>  <MolWeight> (240)
419.38688

>  <Cat> (240)
S4920

>  <Name> (240)
b-AP15

>  <Synonyms> (240)
N/A

>  <Target> (240)
DUB

>  <Form> (240)
Free Base

>  <CAS> (240)
1009817-63-3

>  <URL> (240)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Benzbromarone .cdx
csChFnd80/10151915442D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (241)
1420

>  <Formula> (241)
C17H12Br2O3

>  <MolWeight> (241)
424.08338

>  <Cat> (241)
S4221

>  <Name> (241)
Benzbromarone

>  <Synonyms> (241)
N/A

>  <Target> (241)
P450 (e.g. CYP17)

>  <Form> (241)
Free Base

>  <CAS> (241)
3562-84-3

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

$$$$
Clofibric acid.cdx
csChFnd80/10151915442D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (242)
1429

>  <Formula> (242)
C10H11ClO3

>  <MolWeight> (242)
214.64554

>  <Cat> (242)
S4207

>  <Name> (242)
Clofibric acid

>  <Synonyms> (242)
N/A

>  <Target> (242)
PPAR

>  <Form> (242)
Free Base

>  <CAS> (242)
882-09-7

>  <URL> (242)
http://www.selleckchem.com/products/clofibric-acid.html

$$$$
fidaxomicin.cdx
csChFnd80/10151915442D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (243)
1433

>  <Formula> (243)
C52H74Cl2O18

>  <MolWeight> (243)
1058.03916

>  <Cat> (243)
S4227

>  <Name> (243)
Fidaxomicin

>  <Synonyms> (243)
N/A

>  <Target> (243)
DNA/RNA Synthes

>  <Form> (243)
Free Base

>  <CAS> (243)
873857-62-6

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

$$$$
HA14-1.cdx
csChFnd80/10151915442D

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64984-31-2

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COX

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51543-39-6

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http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

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Mitotane.cdx
csChFnd80/10151915442D

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Mitotane

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53-19-0

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$$$$
Tamibarotene.cdx
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C22H25NO3

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Tamibarotene

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N/A

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Retinoid Receptor

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Free Base

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94497-51-5

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

$$$$
TTNPB.cdx
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TTNPB

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Retinoid Receptor

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Free Base

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71441-28-6

>  <URL> (249)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
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M  END
>  <Mol_ID> (250)
1500

>  <Formula> (250)
C25H35ClN4O2S

>  <MolWeight> (250)
491.089

>  <Cat> (250)
S4900

>  <Name> (250)
Tenovin-6

>  <Synonyms> (250)
N/A

>  <Target> (250)
p53,Sirtuin

>  <Form> (250)
Free Base

>  <CAS> (250)
1011557-82-6

>  <URL> (250)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (251)
1503

>  <Formula> (251)
C46H58N4O14S

>  <MolWeight> (251)
923.03612

>  <Cat> (251)
S1241

>  <Name> (251)
Vincristine Sulfate

>  <Synonyms> (251)
Leurocristine

>  <Target> (251)
Microtubule Associ

>  <Form> (251)
Free Base

>  <CAS> (251)
2068-78-2

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

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (252)
1535

>  <Formula> (252)
C44H69NO12

>  <MolWeight> (252)
804.01816

>  <Cat> (252)
S5003

>  <Name> (252)
Tacrolimus (FK506)

>  <Synonyms> (252)
FR900506

>  <Target> (252)
mTOR

>  <Form> (252)
Free Base

>  <CAS> (252)
104987-11-3

>  <URL> (252)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (253)
1538

>  <Formula> (253)
C56H87NO16

>  <MolWeight> (253)
1030.28708

>  <Cat> (253)
S1044

>  <Name> (253)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (253)
N/A

>  <Target> (253)
mTOR

>  <Form> (253)
Free Base

>  <CAS> (253)
162635-04-3

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

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (254)
1543

>  <Formula> (254)
C25H31N7O6

>  <MolWeight> (254)
525.55694

>  <Cat> (254)
S2018

>  <Name> (254)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (254)
N/A

>  <Target> (254)
FLT3

>  <Form> (254)
Free Base

>  <CAS> (254)
1291074-87-7

>  <URL> (254)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

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Fenoprofen calcium hydrate

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Immunology & Inflammation related

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Calcium dihydrate salt

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71720-56-4

>  <URL> (255)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

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>  <Name> (256)
Calcium D-Panthotenate

>  <Synonyms> (256)
D-Pantothenic Acid Calcium

>  <Target> (256)
Vitamin

>  <Form> (256)
Free Base

>  <CAS> (256)
137-08-6

>  <URL> (256)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

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Quisinostat (JNJ-26481585) 2HCl

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N/A

>  <Target> (257)
HDAC

>  <Form> (257)
Dihydrochloride

>  <CAS> (257)
875320-31-3

>  <URL> (257)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
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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  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> (258)
1564

>  <Formula> (258)
C32H37NO8

>  <MolWeight> (258)
563.63808

>  <Cat> (258)
S1238

>  <Name> (258)
Tamoxifen

>  <Synonyms> (258)
10540-29-1

>  <Target> (258)
Estrogen/progestogen Receptor

>  <Form> (258)
Free Base

>  <CAS> (258)
ICI 46474

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

$$$$
Pantoprazole sodium.cdx
csChFnd80/10151915442D

 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> (259)
1598

>  <Formula> (259)
C16H14F2N3NaO4S

>  <MolWeight> (259)
405.3516364

>  <Cat> (259)
S4538

>  <Name> (259)
Pantoprazole sodium

>  <Synonyms> (259)
SKF96022 sodium, BY-1023 sodium

>  <Target> (259)
Proton Pump

>  <Form> (259)
Free Base

>  <CAS> (259)
138786-67-1

>  <URL> (259)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/10151915442D

 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> (260)
1644

>  <Formula> (260)
C16H13N3O3

>  <MolWeight> (260)
295.29272

>  <Cat> (260)
S4610

>  <Name> (260)
Mebendazole

>  <Synonyms> (260)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (260)
Antifection

>  <Form> (260)
Free Base

>  <CAS> (260)
31431-39-7

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

$$$$
S4603 Gallic acid.cdx
csChFnd80/10151915442D

 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> (261)
1646

>  <Formula> (261)
C7H6O5

>  <MolWeight> (261)
170.11954

>  <Cat> (261)
S4603

>  <Name> (261)
Gallic acid

>  <Synonyms> (261)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (261)
ROS

>  <Form> (261)
Free Base

>  <CAS> (261)
149-91-7

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

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/10151915442D

 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
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (262)
1683

>  <Formula> (262)
C18H20N3NaO3S

>  <MolWeight> (262)
381.42447

>  <Cat> (262)
S4665

>  <Name> (262)
Rebeprazole sodium

>  <Synonyms> (262)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (262)
Proton Pump

>  <Form> (262)
sodium salt

>  <CAS> (262)
117976-90-6

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

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/10151915442D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (263)
1690

>  <Formula> (263)
C14H23ClN2O

>  <MolWeight> (263)
270.79822

>  <Cat> (263)
S4667

>  <Name> (263)
Lidocaine hydrochloride

>  <Synonyms> (263)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (263)
Others

>  <Form> (263)
hydrochloride

>  <CAS> (263)
73-78-9

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

$$$$
AT-406.cdx
csChFnd80/10151915442D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (264)
1696

>  <Formula> (264)
C32H43N5O4

>  <MolWeight> (264)
561.71492

>  <Cat> (264)
S2754

>  <Name> (264)
AT-406

>  <Synonyms> (264)
N/A

>  <Target> (264)
IAP

>  <Form> (264)
Free Base

>  <CAS> (264)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (264)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (265)
1699

>  <Formula> (265)
C55H86O24

>  <MolWeight> (265)
1131.25694

>  <Cat> (265)
S4690

>  <Name> (265)
Escin

>  <Synonyms> (265)
Aescin

>  <Target> (265)
Immunology & Inflammation related

>  <Form> (265)
Free Base

>  <CAS> (265)
6805-41-0

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

$$$$
TH-302.cdx
csChFnd80/10151915442D

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 13 16  1  0  0  0  0
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 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1700

>  <Formula> (266)
C9H16Br2N5O4P

>  <MolWeight> (266)
449.036201

>  <Cat> (266)
S2757

>  <Name> (266)
TH-302

>  <Synonyms> (266)
N/A

>  <Target> (266)
P450

>  <Form> (266)
free base

>  <CAS> (266)
918633-87-1

>  <URL> (266)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/10151915442D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (267)
1703

>  <Formula> (267)
C9H6O4

>  <MolWeight> (267)
178.14154

>  <Cat> (267)
S4711

>  <Name> (267)
Esculetin

>  <Synonyms> (267)
Cichorigenin|Aesculetin

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <CAS> (267)
305-01-1

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

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/10151915442D

 14 15  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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (268)
1704

>  <Formula> (268)
C10H7NO3

>  <MolWeight> (268)
189.16748

>  <Cat> (268)
S4719

>  <Name> (268)
Kynurenic acid

>  <Synonyms> (268)
Quinurenic acid|Kynurenate

>  <Target> (268)
Others

>  <Form> (268)
Free Base

>  <CAS> (268)
492-27-3

>  <URL> (268)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/10151915442D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (269)
1706

>  <Formula> (269)
C8H5NO2

>  <MolWeight> (269)
147.1308

>  <Cat> (269)
S4717

>  <Name> (269)
Isatin

>  <Synonyms> (269)
2,3-Indolinedione

>  <Target> (269)
MAO

>  <Form> (269)
Free Base

>  <CAS> (269)
91-56-5

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

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/10151915442D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (270)
1710

>  <Formula> (270)
C10H20O

>  <MolWeight> (270)
156.2652

>  <Cat> (270)
S4714

>  <Name> (270)
(-)-Menthol

>  <Synonyms> (270)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (270)
Others

>  <Form> (270)
Free Base

>  <CAS> (270)
2216-51-5

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

$$$$
TEGISON (etretinate).cdx
csChFnd80/10151915442D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    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
    1.2124    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (271)
1711

>  <Formula> (271)
C23H30O3

>  <MolWeight> (271)
354.4825

>  <Cat> (271)
S4699

>  <Name> (271)
Etretinate

>  <Synonyms> (271)
N/A

>  <Target> (271)
Retinoid Receptor

>  <Form> (271)
Free Base

>  <CAS> (271)
54350-48-0

>  <URL> (271)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/10151915442D

 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
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (272)
1712

>  <Formula> (272)
C12H24O2

>  <MolWeight> (272)
200.31776

>  <Cat> (272)
S4726

>  <Name> (272)
Lauric Acid

>  <Synonyms> (272)
N/A

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <CAS> (272)
143-07-7

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

$$$$
Pantoprazole.cdx
csChFnd80/10151915442D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    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
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    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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  1 10  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  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> (273)
1714

>  <Formula> (273)
C16H15F2N3O4S

>  <MolWeight> (273)
383.3698064

>  <Cat> (273)
S2105

>  <Name> (273)
Pantoprazole (Protonix)

>  <Synonyms> (273)
N/A

>  <Target> (273)
Proton Pump

>  <Form> (273)
Free Base

>  <CAS> (273)
102625-70-7

>  <URL> (273)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/10151915442D

 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
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    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
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  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1715

>  <Formula> (274)
C6H12O5

>  <MolWeight> (274)
164.15648

>  <Cat> (274)
S4701

>  <Name> (274)
2-Deoxy-D-glucose

>  <Synonyms> (274)
2-deoxyglucose, NSC 15193

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <CAS> (274)
154-17-6

>  <URL> (274)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/10151915442D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1720

>  <Formula> (275)
C12H16ClN

>  <MolWeight> (275)
209.71514

>  <Cat> (275)
S4732

>  <Name> (275)
MPTP hydrochloride

>  <Synonyms> (275)
N/A

>  <Target> (275)
Dopamine Receptor

>  <Form> (275)
hydrochloride

>  <CAS> (275)
23007-85-4

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

$$$$
MK4827.cdx
csChFnd80/10151915442D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
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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> (276)
1721

>  <Formula> (276)
C19H20N4O

>  <MolWeight> (276)
320.3883

>  <Cat> (276)
S2741

>  <Name> (276)
MK-4827(Niraparib)

>  <Synonyms> (276)
N/A

>  <Target> (276)
PARP

>  <Form> (276)
Free Base

>  <CAS> (276)
1038915-60-4

>  <URL> (276)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/10151915442D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0  0  0  0
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 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
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 32 37  1  1  0  0  0
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 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
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 39 43  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1723

>  <Formula> (277)
C36H30O16

>  <MolWeight> (277)
718.6138

>  <Cat> (277)
S4735

>  <Name> (277)
Salvianolic acid B

>  <Synonyms> (277)
Lithospermate B

>  <Target> (277)
Others

>  <Form> (277)
Free Base

>  <CAS> (277)
121521-90-2

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

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/10151915442D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   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
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  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
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  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
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  9 16  1  0  0  0  0
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 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
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 20 35  1  0  0  0  0
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M  END
>  <Mol_ID> (278)
1728

>  <Formula> (278)
C30H52O3

>  <MolWeight> (278)
460.73208

>  <Cat> (278)
S4746

>  <Name> (278)
(20S)-Protopanaxadiol

>  <Synonyms> (278)
20-Epiprotopanaxadiol

>  <Target> (278)
Others

>  <Form> (278)
Free Base

>  <CAS> (278)
30636-90-9

>  <URL> (278)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/10151915442D

 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
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    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
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (279)
1731

>  <Formula> (279)
C11H6O3

>  <MolWeight> (279)
186.16354

>  <Cat> (279)
S4737

>  <Name> (279)
Psoralen

>  <Synonyms> (279)
psoralene, Ficusin, Furocoumarin

>  <Target> (279)
DNA/RNA Synthesis

>  <Form> (279)
Free Base

>  <CAS> (279)
66-97-7

>  <URL> (279)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/10151915442D

 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
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    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
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 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> (280)
1734

>  <Formula> (280)
C16H12O5

>  <MolWeight> (280)
284.26348

>  <Cat> (280)
S4743

>  <Name> (280)
Wogonin

>  <Synonyms> (280)
Vogonin

>  <Target> (280)
CDK

>  <Form> (280)
Free Base

>  <CAS> (280)
632-85-9

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

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/10151915442D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
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 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (281)
1744

>  <Formula> (281)
C30H44O7

>  <MolWeight> (281)
516.66616

>  <Cat> (281)
S4753

>  <Name> (281)
Ganoderic acid A

>  <Synonyms> (281)
N/A

>  <Target> (281)
others

>  <Form> (281)
free base

>  <CAS> (281)
81907-62-2

>  <URL> (281)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/10151915442D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (282)
1745

>  <Formula> (282)
C10H12N2O4

>  <MolWeight> (282)
224.21328

>  <Cat> (282)
S1398

>  <Name> (282)
Stavudine

>  <Synonyms> (282)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (282)
Reverse Transcriptase

>  <Form> (282)
free base

>  <CAS> (282)
3056-17-5

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

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/10151915442D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 H   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
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  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 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 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
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (283)
1747

>  <Formula> (283)
C29H36O6

>  <MolWeight> (283)
480.59254

>  <Cat> (283)
S3608

>  <Name> (283)
Demethylzeylasteral (T-96)

>  <Synonyms> (283)
N/A

>  <Target> (283)
UGT1A6,UGT2B7

>  <Form> (283)
free base

>  <CAS> (283)
107316-88-1

>  <URL> (283)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/10151915442D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
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 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1749

>  <Formula> (284)
C37H42Cl2N2O6

>  <MolWeight> (284)
681.64518

>  <Cat> (284)
S3609

>  <Name> (284)
Berbamine (dihydrochloride)

>  <Synonyms> (284)
N/A

>  <Target> (284)
NF-¦ÊB,bcr/abl

>  <Form> (284)
dihydrochloride

>  <CAS> (284)
6078-17-7

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

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/10151915442D

 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> (285)
1750

>  <Formula> (285)
C18H16O8

>  <MolWeight> (285)
360.31484

>  <Cat> (285)
S3612

>  <Name> (285)
Rosmarinic acid

>  <Synonyms> (285)
Rosemary acid

>  <Target> (285)
IKK ¦Â

>  <Form> (285)
free base

>  <CAS> (285)
20283-92-5

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

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/10151915442D

 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
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    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> (286)
1758

>  <Formula> (286)
C19H22ClN

>  <MolWeight> (286)
299.83768

>  <Cat> (286)
S3698

>  <Name> (286)
Nortriptyline hydrochloride

>  <Synonyms> (286)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (286)
Kv channels

>  <Form> (286)
hydrochloride

>  <CAS> (286)
894-71-3

>  <URL> (286)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/10151915442D

 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
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M  END
>  <Mol_ID> (287)
1764

>  <Formula> (287)
C48H78O19

>  <MolWeight> (287)
959.12152

>  <Cat> (287)
S3616

>  <Name> (287)
Asiaticoside

>  <Synonyms> (287)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (287)
Others

>  <Form> (287)
free base

>  <CAS> (287)
16830-15-2

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (288)
1765

>  <Formula> (288)
C30H52O4

>  <MolWeight> (288)
476.73148

>  <Cat> (288)
S3617

>  <Name> (288)
(20S)-Protopanaxatriol

>  <Synonyms> (288)
g-PPT, 20(S)-APPT

>  <Target> (288)
GR,ER

>  <Form> (288)
free base

>  <CAS> (288)
34080-08-5

>  <URL> (288)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/10151915442D

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   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3756   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    8.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  2  1  0  0  0  0
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 34  3  1  0  0  0  0
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 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
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 16  5  1  0  0  0  0
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 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
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 18  7  1  0  0  0  0
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 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
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 36 15  2  0  0  0  0
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 40 26  1  0  0  0  0
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 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
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 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (289)
1768

>  <Formula> (289)
C42H68N2O16

>  <MolWeight> (289)
856.99312

>  <Cat> (289)
S3622

>  <Name> (289)
Diammonium Glycyrrhizinate

>  <Synonyms> (289)
N/A

>  <Target> (289)
Others

>  <Form> (289)
ammonium salt 

>  <CAS> (289)
79165-06-3

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

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/10151915442D

 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
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    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
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  6 13  1  0  0  0  0
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  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
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  4 17  2  0  0  0  0
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  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (290)
1771

>  <Formula> (290)
C15H18O2

>  <MolWeight> (290)
230.30222

>  <Cat> (290)
S3615

>  <Name> (290)
Dehydrocostus Lactone

>  <Synonyms> (290)
N/A

>  <Target> (290)
 IKK¦Â

>  <Form> (290)
free base

>  <CAS> (290)
477-43-0

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

$$$$
S3626 Sesamol.cdx
csChFnd80/10151915442D

 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
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    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
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  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> (291)
1778

>  <Formula> (291)
C7H6O3

>  <MolWeight> (291)
138.12074

>  <Cat> (291)
S3626

>  <Name> (291)
Sesamol

>  <Synonyms> (291)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (291)
Others

>  <Form> (291)
free base

>  <CAS> (291)
533-31-3

>  <URL> (291)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/10151915442D

 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> (292)
1786

>  <Formula> (292)
C9H6O3

>  <MolWeight> (292)
162.14214

>  <Cat> (292)
S3675

>  <Name> (292)
Umbelliferone

>  <Synonyms> (292)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (292)
Others

>  <Form> (292)
free base

>  <CAS> (292)
93-35-6

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

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/10151915442D

  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> (293)
1790

>  <Formula> (293)
C3H5NO4

>  <MolWeight> (293)
119.0761

>  <Cat> (293)
S3652

>  <Name> (293)
3-Nitropropionic acid

>  <Synonyms> (293)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (293)
mitochondrial respiratory Complex II succin

>  <Form> (293)
free base

>  <CAS> (293)
504-88-1

>  <URL> (293)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/10151915442D

 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
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    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  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> (294)
1795

>  <Formula> (294)
C14H18O4

>  <MolWeight> (294)
250.29032

>  <Cat> (294)
S3665

>  <Name> (294)
Trolox

>  <Synonyms> (294)
N/A

>  <Target> (294)
Vitamin

>  <Form> (294)
free base

>  <CAS> (294)
53188-07-1

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

$$$$
S3725 ELR-510444.cdx
csChFnd80/10151915442D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (295)
1806

>  <Formula> (295)
C19H16N2O2S2

>  <MolWeight> (295)
368.47254

>  <Cat> (295)
S3725

>  <Name> (295)
ELR-510444

>  <Synonyms> (295)
N/A

>  <Target> (295)
microtubule

>  <Form> (295)
free base

>  <CAS> (295)
1233948-35-0

>  <URL> (295)
http://www.selleckchem.com/products/elr-510444.html

$$$$
Rotenone.cdx
csChFnd80/10151915442D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
1863

>  <Formula> (296)
C23H22O6

>  <MolWeight> (296)
394.41718

>  <Cat> (296)
S2348

>  <Name> (296)
Rotenone (Barbasco)

>  <Synonyms> (296)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (296)
Antifection

>  <Form> (296)
free base

>  <CAS> (296)
83-79-4

>  <URL> (296)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (297)
1877

>  <Formula> (297)
C26H45NO6S

>  <MolWeight> (297)
499.7036

>  <Cat> (297)
S3654

>  <Name> (297)
Tauroursodeoxycholic Acid

>  <Synonyms> (297)
N/A

>  <Target> (297)
Others

>  <Form> (297)
free base

>  <CAS> (297)
14605-22-2

>  <URL> (297)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (298)
1878

>  <Formula> (298)
C19H16O4

>  <MolWeight> (298)
308.32794

>  <Cat> (298)
S3938

>  <Name> (298)
Bisdemethoxycurcumin

>  <Synonyms> (298)
N/A

>  <Target> (298)
Others

>  <Form> (298)
free base

>  <CAS> (298)
33171-05-0

>  <URL> (298)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (299)
1882

>  <Formula> (299)
C16H14O4

>  <MolWeight> (299)
270.27996

>  <Cat> (299)
S3867

>  <Name> (299)
Cardamoni

>  <Synonyms> (299)
Alpinetin chalcone, cardamomin

>  <Target> (299)
NF-¦ÊB,Calcium Channel

>  <Form> (299)
free base

>  <CAS> (299)
 19309-14-9

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/10151915442D

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  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (300)
1888

>  <Formula> (300)
C8H12N2

>  <MolWeight> (300)
136.19428

>  <Cat> (300)
S3956

>  <Name> (300)
Tetramethylpyrazine

>  <Synonyms> (300)
ligustrazine

>  <Target> (300)
PDE

>  <Form> (300)
free base

>  <CAS> (300)
1124-11-4

>  <URL> (300)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (301)
1893

>  <Formula> (301)
C60H102O29

>  <MolWeight> (301)
1287.43448

>  <Cat> (301)
S3815

>  <Name> (301)
Mogroside V

>  <Synonyms> (301)
N/A

>  <Target> (301)
Others

>  <Form> (301)
free base

>  <CAS> (301)
88901-36-4

>  <URL> (301)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (302)
1905

>  <Formula> (302)
C30H18O10

>  <MolWeight> (302)
538.45792

>  <Cat> (302)
S3833

>  <Name> (302)
Amentoflavone

>  <Synonyms> (302)
Didemethyl Ginkgetin

>  <Target> (302)
Others

>  <Form> (302)
free base

>  <CAS> (302)
1617-53-4

>  <URL> (302)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/10151915442D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (303)
1907

>  <Formula> (303)
C17H26O10

>  <MolWeight> (303)
390.38234

>  <Cat> (303)
S3835

>  <Name> (303)
Loganin

>  <Synonyms> (303)
Loganoside

>  <Target> (303)
AChE,BACE1,BChE

>  <Form> (303)
free base

>  <CAS> (303)
18524-94-2

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

$$$$
S3838 Carnosic acid.cdx
csChFnd80/10151915442D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (304)
1909

>  <Formula> (304)
C20H28O4

>  <MolWeight> (304)
332.43392

>  <Cat> (304)
S3838

>  <Name> (304)
Carnosic acid

>  <Synonyms> (304)
salvin

>  <Target> (304)
Others

>  <Form> (304)
free base

>  <CAS> (304)
639426

>  <URL> (304)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/10151915442D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (305)
1910

>  <Formula> (305)
C27H30O10

>  <MolWeight> (305)
514.5211

>  <Cat> (305)
S3840

>  <Name> (305)
Baohuoside I

>  <Synonyms> (305)
Icariside II

>  <Target> (305)
ROS

>  <CAS> (305)
113558-15-9

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

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/10151915442D

 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
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   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (306)
1911

>  <Formula> (306)
C17H24O9

>  <MolWeight> (306)
372.36706

>  <Cat> (306)
S3841

>  <Name> (306)
Eleutheroside B

>  <Synonyms> (306)
syringin, Syringoside, Lilacin

>  <Target> (306)
Others

>  <Form> (306)
free base

>  <CAS> (306)
118-34-3

>  <URL> (306)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/10151915442D

 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
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   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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 16  4  1  0  0  0  0
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 21  5  1  0  0  0  0
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 19  6  2  0  0  0  0
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 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
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 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> (307)
1916

>  <Formula> (307)
C19H17NaO6S

>  <MolWeight> (307)
396.38945

>  <Cat> (307)
S3766

>  <Name> (307)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (307)
N/A

>  <Target> (307)
CYP3A4

>  <Form> (307)
sodium salt

>  <CAS> (307)
69659-80-9

>  <URL> (307)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/10151915442D

 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
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  2  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1921

>  <Formula> (308)
C8H13ClN2

>  <MolWeight> (308)
172.65522

>  <Cat> (308)
S3775

>  <Name> (308)
Ligustrazine hydrochloride

>  <Synonyms> (308)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (308)
Immunology & Inflammation

>  <Form> (308)
hydrochloride

>  <CAS> (308)
76494-51-4

>  <URL> (308)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/10151915442D

 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
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 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> (309)
1923

>  <Formula> (309)
C8H8O4

>  <MolWeight> (309)
168.14672

>  <Cat> (309)
S3759

>  <Name> (309)
Norcantharidin

>  <Synonyms> (309)
Endothall anhydride

>  <Target> (309)
c-Met,EGFR

>  <Form> (309)
free base

>  <CAS> (309)
29745-04-8

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

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/10151915442D

 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
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   17.1700   12.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 45  1  1  0  0  0
 42 46  1  1  0  0  0
 44 47  1  0  0  0  0
 44 48  1  6  0  0  0
 45 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 49 52  1  6  0  0  0
 49 50  1  0  0  0  0
 50 53  1  1  0  0  0
 12 56  1  1  0  0  0
M  END
>  <Mol_ID> (310)
1924

>  <Formula> (310)
C41H66O12

>  <MolWeight> (310)
750.95554

>  <Cat> (310)
S3914

>  <Name> (310)
¦Á-Hederin

>  <Synonyms> (310)
N/A

>  <Target> (310)
Others

>  <Form> (310)
free base

>  <CAS> (310)
27013-91-8

>  <URL> (310)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/10151915442D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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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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M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (311)
1925

>  <Formula> (311)
C19H24ClNO4

>  <MolWeight> (311)
365.85116

>  <Cat> (311)
S3758

>  <Name> (311)
Sinomenine hydrochloride

>  <Synonyms> (311)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (311)
Immunology & Inflammation

>  <Form> (311)
hydrochloride

>  <CAS> (311)
6080-33-7

>  <URL> (311)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3786 Glabridin.cdx
csChFnd80/10151915442D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (312)
1932

>  <Formula> (312)
C20H20O4

>  <MolWeight> (312)
324.3704

>  <Cat> (312)
S3786

>  <Name> (312)
Glabridin

>  <Synonyms> (312)
Q-100692, KB-289522, LS-176045

>  <Target> (312)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (312)
free base

>  <CAS> (312)
59870-68-7

>  <URL> (312)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/10151915442D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
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 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
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 18 25  1  0  0  0  0
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 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> (313)
1940

>  <Formula> (313)
C21H22O11

>  <MolWeight> (313)
450.39278

>  <Cat> (313)
S3932

>  <Name> (313)
Astilbin

>  <Synonyms> (313)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (313)
Immunology & Inflammation related

>  <Form> (313)
free base

>  <CAS> (313)
29838-67-3

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

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/10151915442D

 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
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   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 20 32  1  6  0  0  0
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 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> (314)
1945

>  <Formula> (314)
C30H48O4

>  <MolWeight> (314)
472.69972

>  <Cat> (314)
S3837

>  <Name> (314)
Echinocystic acid

>  <Synonyms> (314)
N/A

>  <Target> (314)
Immunology & Inflammation

>  <Form> (314)
free base

>  <CAS> (314)
510-30-5

>  <URL> (314)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/10151915442D

  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
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    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> (315)
1957

>  <Formula> (315)
C6H6O3

>  <MolWeight> (315)
126.11004

>  <Cat> (315)
S3885

>  <Name> (315)
Pyrogallol

>  <Synonyms> (315)
1,2,3-trihydroxybenzene

>  <Target> (315)
ROS

>  <Form> (315)
free base

>  <CAS> (315)
87-66-1

>  <URL> (315)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/10151915442D

 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
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    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
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  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> (316)
1969

>  <Formula> (316)
C10H8O4

>  <MolWeight> (316)
192.16812

>  <Cat> (316)
S3881

>  <Name> (316)
Scopoletin

>  <Synonyms> (316)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (316)
Immunology & Inflammation related

>  <Form> (316)
free base

>  <CAS> (316)
92-61-5

>  <URL> (316)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/10151915442D

 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> (317)
1975

>  <Formula> (317)
C24H26O6

>  <MolWeight> (317)
410.45964

>  <Cat> (317)
S3804

>  <Name> (317)
Alpha-Mangostin

>  <Synonyms> (317)
N/A

>  <Target> (317)
Others

>  <Form> (317)
free base

>  <CAS> (317)
1551491

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

$$$$
S3808 Mangiferin.cdx
csChFnd80/10151915442D

 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> (318)
1977

>  <Formula> (318)
C19H18O11

>  <MolWeight> (318)
422.33962

>  <Cat> (318)
S3808

>  <Name> (318)
Mangiferin

>  <Synonyms> (318)
Alpizarin, Chinomin, Hedysarid

>  <Target> (318)
Others

>  <Form> (318)
free base

>  <CAS> (318)
4773-96-0

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

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/10151915442D

104114  0  0  0  0  0  0  0  0999 V2000
    9.2876    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   32.3238   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3238   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.5363   14.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   34.7487   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   20.1995    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.3497    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    7.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9249    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9353    5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.1000    7.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0392   11.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (319)
1981

>  <Formula> (319)
C65H106O32

>  <MolWeight> (319)
1399.51794

>  <Cat> (319)
S3916

>  <Name> (319)
Macranthoidin B

>  <Synonyms> (319)
 Macranthoiside I

>  <Target> (319)
Others

>  <Form> (319)
free base

>  <CAS> (319)
136849-88-2

>  <URL> (319)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3909 Catalpol.cdx
csChFnd80/10151915442D

 28 31  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
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
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 10 14  2  0  0  0  0
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 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (320)
2011

>  <Formula> (320)
C15H22O10

>  <MolWeight> (320)
362.32918

>  <Cat> (320)
S3909

>  <Name> (320)
Catalpol

>  <Synonyms> (320)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (320)
Others

>  <Form> (320)
free base

>  <CAS> (320)
2415-24-9

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

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/10151915442D

 59 64  0  0  0  0  0  0  0  0999 V2000
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 15 44  1  6  0  0  0
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 17 21  1  0  0  0  0
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 28 26  1  1  0  0  0
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 28 30  1  0  0  0  0
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 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
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 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
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 46 48  1  0  0  0  0
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 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
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 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> (321)
2014

>  <Formula> (321)
C42H72O14

>  <MolWeight> (321)
801.01268

>  <Cat> (321)
S3923

>  <Name> (321)
Ginsenoside Rg1

>  <Synonyms> (321)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (321)
Others

>  <Form> (321)
free base

>  <CAS> (321)
22427-39-0

>  <URL> (321)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/10151915442D

 39 42  0  0  0  0  0  0  0  0999 V2000
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   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> (322)
2020

>  <Formula> (322)
C26H45NO6S

>  <MolWeight> (322)
499.7036

>  <Cat> (322)
S3865

>  <Name> (322)
Taurochenodeoxycholic acid

>  <Synonyms> (322)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (322)
Others

>  <Form> (322)
free base

>  <CAS> (322)
516-35-8

>  <URL> (322)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/10151915442D

 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> (323)
2023

>  <Formula> (323)
C8H8O4

>  <MolWeight> (323)
168.14672

>  <Cat> (323)
S3869

>  <Name> (323)
Methyl protocatechuate

>  <Synonyms> (323)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (323)
Others

>  <Form> (323)
free base

>  <CAS> (323)
2150-43-8

>  <URL> (323)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/10151915442D

 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> (324)
2028

>  <Formula> (324)
C21H26ClNO4

>  <MolWeight> (324)
391.88844

>  <Cat> (324)
S3854

>  <Name> (324)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (324)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (324)
Others

>  <Form> (324)
hydrochloride

>  <CAS> (324)
6024-85-7

>  <URL> (324)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/10151915442D

 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> (325)
2033

>  <Formula> (325)
C8H10O3

>  <MolWeight> (325)
154.1632

>  <Cat> (325)
S3859

>  <Name> (325)
Vanillyl Alcohol

>  <Synonyms> (325)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (325)
Others

>  <Form> (325)
free base

>  <CAS> (325)
498-00-0

>  <URL> (325)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/10151915442D

 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> (326)
2041

>  <Formula> (326)
C30H46O3

>  <MolWeight> (326)
454.68444

>  <Cat> (326)
S3902

>  <Name> (326)
Ursonic acid

>  <Synonyms> (326)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (326)
Others

>  <Form> (326)
free base

>  <CAS> (326)
6246-46-4

>  <URL> (326)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/10151915442D

 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> (327)
2054

>  <Formula> (327)
C15H14O4

>  <MolWeight> (327)
258.26926

>  <Cat> (327)
S4779

>  <Name> (327)
Menadiol Diacetate

>  <Synonyms> (327)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (327)
Others

>  <Form> (327)
free base

>  <CAS> (327)
573-20-6

>  <URL> (327)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/10151915442D

 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> (328)
2056

>  <Formula> (328)
C10H12O4

>  <MolWeight> (328)
196.19988

>  <Cat> (328)
S4781

>  <Name> (328)
Xanthoxyline

>  <Synonyms> (328)
Brevifolin

>  <Target> (328)
Others

>  <Form> (328)
free base

>  <CAS> (328)
90-24-4

>  <URL> (328)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/10151915442D

 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> (329)
2058

>  <Formula> (329)
C8H7NS

>  <MolWeight> (329)
149.21288

>  <Cat> (329)
S4783

>  <Name> (329)
Benzyl isothiocyanate

>  <Synonyms> (329)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (329)
Others

>  <Form> (329)
free base

>  <CAS> (329)
622-78-6

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

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/10151915442D

 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> (330)
2066

>  <Formula> (330)
C10H7NO4

>  <MolWeight> (330)
205.16688

>  <Cat> (330)
S4774

>  <Name> (330)
Xanthurenic Acid

>  <Synonyms> (330)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (330)
mGlu2,mGlu3

>  <Form> (330)
free base

>  <CAS> (330)
59-00-7

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

$$$$
S3967 Flavone.cdx
csChFnd80/10151915442D

 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> (331)
2090

>  <Formula> (331)
C15H10O2

>  <MolWeight> (331)
222.2387

>  <Cat> (331)
S3967

>  <Name> (331)
Flavone

>  <Synonyms> (331)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (331)
Others

>  <Form> (331)
free base

>  <CAS> (331)
525-82-6

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

$$$$
S3843 Madecassoside.cdx
csChFnd80/10151915442D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   14.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   21.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   14.7113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0577   13.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1601   10.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3739   12.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5774   14.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   13.3465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   16.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   11.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500    9.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5833   11.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   12.6355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2258   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9500    8.4090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2258   13.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   15.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    7.7085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7351    6.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9465    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2888    2.1065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5156    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817    1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (332)
2128

>  <Formula> (332)
C48H78O20

>  <MolWeight> (332)
975.12092

>  <Cat> (332)
S3843

>  <Name> (332)
Madecassoside

>  <Synonyms> (332)
Asiaticoside A

>  <Target> (332)
Others

>  <Form> (332)
free base
free base
free bas

>  <CAS> (332)
34540-22-2

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

$$$$
S4990 TBHQ.cdx
csChFnd80/10151915442D

 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
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    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
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    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
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  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> (333)
2134

>  <Formula> (333)
C10H14O2

>  <MolWeight> (333)
166.21696

>  <Cat> (333)
S4990

>  <Name> (333)
TBHQ

>  <Synonyms> (333)
Tert-butylhydroquinone

>  <Target> (333)
Nrf2

>  <Form> (333)
free base

>  <CAS> (333)
1948-33-0

>  <URL> (333)
http://selleckchem.com/products/tbhq.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/10151915442D

 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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  1  2  1  0  0  0  0
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A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (334)
2161

>  <Formula> (334)
C6H5O5RS-

>  <MolWeight> (334)
189.1659

>  <Cat> (334)
S4881

>  <Name> (334)
Calcium Dobesilate

>  <Synonyms> (334)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (334)
Others

>  <CAS> (334)
20123-80-2

>  <URL> (334)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/10151915442D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
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 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
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 20  5  1  0  0  0  0
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 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
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 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
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 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (335)
2169

>  <Formula> (335)
C32H40O8

>  <MolWeight> (335)
552.6552

>  <Cat> (335)
S3832

>  <Name> (335)
Euphorbiasteroid

>  <Synonyms> (335)
Euphorbia factor L1

>  <Target> (335)
Others

>  <Form> (335)
free base

>  <CAS> (335)
28649-59-4

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

$$$$
S4975 Fimasartan.cdx
csChFnd80/10151915442D

 36 39  0  0  0  0  0  0  0  0999 V2000
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   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
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  1  2  2  0  0  0  0
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  8 13  2  0  0  0  0
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M  END
>  <Mol_ID> (336)
2206

>  <Formula> (336)
C27H31N7OS

>  <MolWeight> (336)
501.64634

>  <Cat> (336)
S4975

>  <Name> (336)
Fimasartan

>  <Synonyms> (336)
Kanarb

>  <Target> (336)
RAAS

>  <Form> (336)
free base

>  <CAS> (336)
247257-48-3

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

$$$$
S3882 Brassinolide.cdx
csChFnd80/10151915442D

 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
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M  END
>  <Mol_ID> (337)
2223

>  <Formula> (337)
C28H48O6

>  <MolWeight> (337)
480.67712

>  <Cat> (337)
S3882

>  <Name> (337)
Brassinolide

>  <Synonyms> (337)
N/A

>  <Target> (337)
Others

>  <Form> (337)
free base

>  <CAS> (337)
72962-43-7

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

$$$$
GW 5074.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (338)
2233

>  <Formula> (338)
C15H8Br2INO2

>  <MolWeight> (338)
520.94199

>  <Cat> (338)
S2872

>  <Name> (338)
GW5074

>  <Synonyms> (338)
N/A

>  <Target> (338)
Raf

>  <Form> (338)
free base

>  <CAS> (338)
220904-83-6

>  <URL> (338)
http://selleckchem.com/products/gw5074.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (339)
2241

>  <Formula> (339)
C15H14O6

>  <MolWeight> (339)
290.26806

>  <Cat> (339)
S4722

>  <Name> (339)
(+)-Catechin

>  <Synonyms> (339)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
154-23-4

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

$$$$
untitled.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (340)
2246

>  <Formula> (340)
C22H24BrFN4O2

>  <MolWeight> (340)
475.3539632

>  <Cat> (340)
S1046

>  <Name> (340)
Vandetanib (ZD6474)

>  <Synonyms> (340)
N/A

>  <Target> (340)
VEGFR

>  <Form> (340)
Free Base

>  <CAS> (340)
443913-73-3

>  <URL> (340)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/10151915442D

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 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
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M  END
>  <Mol_ID> (341)
2255

>  <Formula> (341)
C17H15NO3

>  <MolWeight> (341)
281.3059

>  <Cat> (341)
S2893

>  <Name> (341)
NU7026

>  <Synonyms> (341)
N/A

>  <Target> (341)
DNA-PK

>  <Form> (341)
Free Base

>  <CAS> (341)
154447-35-5

>  <URL> (341)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/10151915442D

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  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (342)
2270

>  <Formula> (342)
C11H6F3NO2S

>  <MolWeight> (342)
273.2310496

>  <Cat> (342)
S8005

>  <Name> (342)
SMI-4a

>  <Synonyms> (342)
N/A

>  <Target> (342)
Pim

>  <Form> (342)
Free Base

>  <CAS> (342)
438190-29-5

>  <URL> (342)
http://www.selleckchem.com/products/smi-4a.html

$$$$
RGD peptide.cdx
csChFnd80/10151915442D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (343)
2273

>  <Formula> (343)
C12H22N6O6

>  <MolWeight> (343)
346.33968

>  <Cat> (343)
S8008

>  <Name> (343)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (343)
Arginine-Glycine-Aspartic Acid

>  <Target> (343)
Integrase

>  <Form> (343)
Free Base

>  <CAS> (343)
99896-85-2

>  <URL> (343)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
ACY-1215.cdx
csChFnd80/10151915442D

 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
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    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
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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 19  9  1  0  0  0  0
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M  END
>  <Mol_ID> (344)
2275

>  <Formula> (344)
C24H27N5O3

>  <MolWeight> (344)
433.50288

>  <Cat> (344)
S8001

>  <Name> (344)
ACY-1215

>  <Synonyms> (344)
N/A

>  <Target> (344)
HDAC

>  <Form> (344)
Free Base

>  <CAS> (344)
1316214-52-4

>  <URL> (344)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/10151915442D

 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
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    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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (345)
2276

>  <Formula> (345)
C18H16ClN3O2

>  <MolWeight> (345)
341.79154

>  <Cat> (345)
S8003

>  <Name> (345)
PQ 401

>  <Synonyms> (345)
N/A

>  <Target> (345)
IGF-1R

>  <Form> (345)
Free Base

>  <CAS> (345)
196868-63-0

>  <URL> (345)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/10151915442D

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p53

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380315-80-0

>  <URL> (346)
http://www.selleckchem.com/products/tenovin-1.html

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Rac

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HCl

>  <CAS> (347)
1177865-17-6

>  <URL> (347)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Necrostatin-1.cdx
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C13H13N3OS

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Necrostatin-1

>  <Synonyms> (348)
N/A

>  <Target> (348)
TNF-alpha

>  <Form> (348)
Free Base

>  <CAS> (348)
4311-88-0

>  <URL> (348)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/10151915442D

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2300

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C45H50ClN7O7S

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Bcl-2

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1257044-40-8

>  <URL> (349)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
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Caspase

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Free Base

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1260251-31-7

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http://www.selleckchem.com/products/birinapant-tl32711.html

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STAT

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19983-44-9

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Endothelin Receptor

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Free Base

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441798-33-0

>  <URL> (352)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
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Embelin

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IAP

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550-24-3

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M  END
>  <Mol_ID> (354)
2326

>  <Formula> (354)
C30H40ClN7O3S

>  <MolWeight> (354)
614.2017

>  <Cat> (354)
S1108

>  <Name> (354)
TAE684 (NVP-TAE684)

>  <Synonyms> (354)
N/A 

>  <Target> (354)
ALK 

>  <Form> (354)
Free Base

>  <CAS> (354)
761439-42-3

>  <URL> (354)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
untitled.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (355)
2329

>  <Formula> (355)
C21H16N6O2S2

>  <MolWeight> (355)
448.52074

>  <Cat> (355)
S1118

>  <Name> (355)
XL147 analogue

>  <Synonyms> (355)
SAR245408

>  <Target> (355)
PI3K 

>  <Form> (355)
Free Base

>  <CAS> (355)
956958-53-5

>  <URL> (355)
http://www.selleckchem.com/products/XL147.html

$$$$

csChFnd80/10151915442D

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M  END
>  <Mol_ID> (356)
2331

>  <Formula> (356)
C20H19N5Na2O6

>  <MolWeight> (356)
471.3743

>  <Cat> (356)
S1135

>  <Name> (356)
Pemetrexed

>  <Synonyms> (356)
LY-231514

>  <Target> (356)
DHFR, DNA/RNA Synthesis

>  <Form> (356)
Disodium salt

>  <CAS> (356)
150399-23-8

>  <URL> (356)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (357)
2337

>  <Formula> (357)
C8H14N2O4Pt

>  <MolWeight> (357)
397.28576

>  <Cat> (357)
S1224

>  <Name> (357)
Oxaliplatin (Eloxatin)

>  <Synonyms> (357)
Eloxatin

>  <Target> (357)
DNA/RNA Synthesis 

>  <Form> (357)
Free Base

>  <CAS> (357)
61825-94-3

>  <URL> (357)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/10151915442D

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2338

>  <Formula> (358)
C25H52NO4P

>  <MolWeight> (358)
461.658441

>  <Cat> (358)
S1037

>  <Name> (358)
Perifosine (KRX-0401)

>  <Synonyms> (358)
NSC639966

>  <Target> (358)
Akt

>  <Form> (358)
Free Base

>  <CAS> (358)
157716-52-4

>  <URL> (358)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (359)
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C20H16N2O4

>  <MolWeight> (359)
348.35204

>  <Cat> (359)
S1288

>  <Name> (359)
Camptothecin

>  <Synonyms> (359)
N/A

>  <Target> (359)
Topoisomerase

>  <Form> (359)
Free Base

>  <CAS> (359)
2114454

>  <URL> (359)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
bms-707035.cdx
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2350

>  <Formula> (360)
C18H11N3O2S

>  <MolWeight> (360)
333.36384

>  <Cat> (360)
S1360

>  <Name> (360)
GSK1059615

>  <Synonyms> (360)
N/A

>  <Target> (360)
PI3K, mTOR

>  <Form> (360)
Free Base

>  <CAS> (360)
958852-01-2

>  <URL> (360)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (361)
2358

>  <Formula> (361)
C26H37FN6O6S2

>  <MolWeight> (361)
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>  <Cat> (361)
S1494

>  <Name> (361)
LY2228820

>  <Synonyms> (361)
N/A

>  <Target> (361)
p38 MAPK

>  <Form> (361)
Dimesylate

>  <CAS> (361)
862507-23-1

>  <URL> (361)
http://www.selleckchem.com/products/LY2228820.html

$$$$
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   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 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 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (362)
2359

>  <Formula> (362)
C23H43N3O5

>  <MolWeight> (362)
441.60462

>  <Cat> (362)
S1506

>  <Name> (362)
Perindopril Erbumine (Aceon)

>  <Synonyms> (362)
Perindopril, Coversyl

>  <Target> (362)
RAAS

>  <Form> (362)
t-Butylamine

>  <CAS> (362)
107133-36-8

>  <URL> (362)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/10151915442D

 32 36  0  0  0  0  0  0  0  0999 V2000
    6.8479    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8479    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    3.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    4.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2728    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604    6.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9059    3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    4.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6935    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    8.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5609    6.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397    6.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    5.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    6.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    4.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    7.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3219    3.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (363)
2360

>  <Formula> (363)
C25H28N6O

>  <MolWeight> (363)
428.52942

>  <Cat> (363)
S1507

>  <Name> (363)
Irbesartan (Avapro)

>  <Synonyms> (363)
BMS-186295, SR-47436                                                                          

>  <Target> (363)
RAAS

>  <Form> (363)
Free Base

>  <CAS> (363)
138402-11-6

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

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/10151915442D

 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> (364)
2372

>  <Formula> (364)
C9H13N3O5

>  <MolWeight> (364)
243.21662

>  <Cat> (364)
S1648

>  <Name> (364)
Cytarabine

>  <Synonyms> (364)
N/A 

>  <Target> (364)
Others

>  <Form> (364)
Free Base

>  <CAS> (364)
147-94-4

>  <URL> (364)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/10151915442D

  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> (365)
2379

>  <Formula> (365)
C4H7NaO2

>  <MolWeight> (365)
110.08695

>  <Cat> (365)
S1999

>  <Name> (365)
Sodium butyrate

>  <Synonyms> (365)
Butyric acid sodium salt

>  <Target> (365)
HDAC

>  <Form> (365)
Sodium Salt

>  <CAS> (365)
156-54-7

>  <URL> (365)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/10151915442D

 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> (366)
2388

>  <Formula> (366)
C15H18N2O

>  <MolWeight> (366)
242.31622

>  <Cat> (366)
S2251

>  <Name> (366)
(-)-Huperzine A (HupA)

>  <Synonyms> (366)
N/A

>  <Target> (366)
AChR & GluR

>  <Form> (366)
Free Base

>  <CAS> (366)
102518-79-6

>  <URL> (366)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/10151915442D

 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> (367)
2408

>  <Formula> (367)
C6H13Cl2N7O3

>  <MolWeight> (367)
302.11852

>  <Cat> (367)
S2560

>  <Name> (367)
Amiloride hydrochloride dihydrate

>  <Synonyms> (367)
MK-870

>  <Target> (367)
Sodium Channel

>  <Form> (367)
hydrochloride & dihydrate

>  <CAS> (367)
17440-83-4

>  <URL> (367)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/10151915442D

 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
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M  END
>  <Mol_ID> (368)
2413

>  <Formula> (368)
C25H29Cl3N2

>  <MolWeight> (368)
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>  <Cat> (368)
S1986

>  <Name> (368)
Meclizine dihydrochloride

>  <Synonyms> (368)
N/A

>  <Target> (368)
Others

>  <Form> (368)
Dihydrochloride

>  <CAS> (368)
1104-22-9

>  <URL> (368)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Etidronate.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (369)
2424

>  <Formula> (369)
C2H8O7P2

>  <MolWeight> (369)
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S1857

>  <Name> (369)
Etidronate (Didronel)

>  <Synonyms> (369)
N/A 

>  <Target> (369)
phosphatase

>  <Form> (369)
Free Base

>  <CAS> (369)
2809-21-4

>  <URL> (369)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
CCT137690.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (370)
2427

>  <Formula> (370)
C26H31BrN8O

>  <MolWeight> (370)
551.48134

>  <Cat> (370)
S2744

>  <Name> (370)
CCT137690

>  <Synonyms> (370)
N/A

>  <Target> (370)
Aurora Kinase

>  <Form> (370)
Free Base

>  <CAS> (370)
1095382-05-0

>  <URL> (370)
http://www.selleckchem.com/products/cct137690.html

$$$$
LY2109761.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (371)
2428

>  <Formula> (371)
C26H27N5O2

>  <MolWeight> (371)
441.52488

>  <Cat> (371)
S2704

>  <Name> (371)
LY2109761

>  <Synonyms> (371)
N/A

>  <Target> (371)
TGF-beta/Smad

>  <Form> (371)
Free Base

>  <CAS> (371)
700874-71-1 

>  <URL> (371)
http://www.selleckchem.com/products/ly2109761.html

$$$$
Ibandronate sodium.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (372)
2435

>  <Formula> (372)
C9H25NNaO8P2

>  <MolWeight> (372)
360.233992

>  <Cat> (372)
S3148

>  <Name> (372)
Ibandronate sodium

>  <Synonyms> (372)
N/A 

>  <Target> (372)
Others

>  <Form> (372)
Sodium

>  <CAS> (372)
138926-19-9

>  <URL> (372)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/10151915442D

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C12H18Cl2N4OS

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Thiamine HCl (Vitamin B1)

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N/A

>  <Target> (373)
Vitamin

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Hydrochloride

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24539

>  <URL> (373)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

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HDAC

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287383-59-9

>  <URL> (374)
https://www.selleckchem.com/products/scriptaid.html

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10058-F4

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N/A

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c-Myc

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Free Base

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403811-55-2

>  <URL> (375)
https://www.selleckchem.com/products/10058-f4.html

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EPZ004777.cdx
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2452

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EPZ004777

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N/A

>  <Target> (376)
Histone Methyltransferase

>  <Form> (376)
Free Base

>  <CAS> (376)
1338466-77-5

>  <URL> (376)
https://www.selleckchem.com/products/epz004777.html

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Free Base

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1149705-71-4

>  <URL> (377)
https://www.selleckchem.com/products/xl888.html

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CDK

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HCl

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920113-03-7

>  <URL> (378)
https://www.selleckchem.com/products/p276-00.html

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Free Base

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172889-26-8

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CDK

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220036-08-8

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http://www.selleckchem.com/products/nu6027.html

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C21H19N5O2S

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331244-89-4

>  <URL> (381)
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (382)
2473

>  <Formula> (382)
C17H11Cl3N2O3

>  <MolWeight> (382)
397.63984

>  <Cat> (382)
S7135

>  <Name> (382)
LDN-57444

>  <Synonyms> (382)
N/A

>  <Target> (382)
Proteasome

>  <Form> (382)
Free Base

>  <CAS> (382)
668467-91-2

>  <URL> (382)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
Sodium ascorbate.cdx
csChFnd80/10151915442D

 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
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    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (383)
2487

>  <Formula> (383)
C6H10NaO6

>  <MolWeight> (383)
201.12977

>  <Cat> (383)
S4245

>  <Name> (383)
Sodium ascorbate

>  <Synonyms> (383)
N/A

>  <Target> (383)
Vitamin

>  <Form> (383)
Sodium Salt

>  <CAS> (383)
134-03-2

>  <URL> (383)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/10151915442D

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    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  6  1  0  0  0  0
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  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (384)
2489

>  <Formula> (384)
CH2Cl2Na2O6P2

>  <MolWeight> (384)
288.856042

>  <Cat> (384)
S4108

>  <Name> (384)
Clodronate Disodium

>  <Synonyms> (384)
N/A

>  <Target> (384)
Others

>  <Form> (384)
Disodium salt

>  <CAS> (384)
22560-50-5, 10596-23-3(free base)

>  <URL> (384)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/10151915442D

 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
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M  END
>  <Mol_ID> (385)
2491

>  <Formula> (385)
C22H20N4

>  <MolWeight> (385)
340.421

>  <Cat> (385)
S7199

>  <Name> (385)
DBeQ

>  <Synonyms> (385)
N/A

>  <Target> (385)
p97

>  <Form> (385)
Free Base

>  <CAS> (385)
177355-84-9

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

$$$$
GDC-0152.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (386)
2492

>  <Formula> (386)
C25H34N6O3S

>  <MolWeight> (386)
498.64086

>  <Cat> (386)
S7010

>  <Name> (386)
GDC-0152

>  <Synonyms> (386)
N/A

>  <Target> (386)
IAP

>  <Form> (386)
Free Base

>  <CAS> (386)
873652-48-3

>  <URL> (386)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
PYR 41.cdx
csChFnd80/10151915442D

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2494

>  <Formula> (387)
C17H13N3O7

>  <MolWeight> (387)
371.30102

>  <Cat> (387)
S7129

>  <Name> (387)
PYR-41

>  <Synonyms> (387)
N/A

>  <Target> (387)
E1 Activating

>  <Form> (387)
Free Base

>  <CAS> (387)
418805-02-4

>  <URL> (387)
http://www.selleckchem.com/products/pyr-41.html

$$$$
NSC319726.cdx
csChFnd80/10151915442D

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p53

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Free Base

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71555-25-4

>  <URL> (388)
http://www.selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/10151915442D

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SKI II

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

>  <Form> (389)
Free Base

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312636-16-1

>  <URL> (389)
http://www.selleckchem.com/products/ski-ii.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/10151915442D

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BIO

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (390)
GSK-3

>  <Form> (390)
Free Base

>  <CAS> (390)
667463-62-9

>  <URL> (390)
http://www.selleckchem.com/products/bio.html

$$$$
RGFP966.cdx
csChFnd80/10151915442D

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2525

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C21H19FN4O

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S7229

>  <Name> (391)
RGFP966

>  <Synonyms> (391)
N/A

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HDAC

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Free Base

>  <CAS> (391)
1396841-57-8

>  <URL> (391)
http://www.selleckchem.com/products/rgfp966.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/10151915442D

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C15H14O3

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S7261

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Beta-Lapachone

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¦Â-Lapachone, ARQ-501

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Topoisomerase

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Free Base

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4707-32-8

>  <URL> (392)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/10151915442D

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91396-88-2

>  <URL> (393)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/10151915442D

 40 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (394)
2537

>  <Formula> (394)
C32H43NO4

>  <MolWeight> (394)
505.68812

>  <Cat> (394)
S8078

>  <Name> (394)
Bardoxolone Methyl

>  <Synonyms> (394)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (394)
I¦ÊB/IKK

>  <Form> (394)
Free Base

>  <CAS> (394)
218600-53-4

>  <URL> (394)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
SGI-1027.cdx
csChFnd80/10151915442D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (395)
2539

>  <Formula> (395)
C27H23N7O

>  <MolWeight> (395)
461.51782

>  <Cat> (395)
S7276

>  <Name> (395)
SGI-1027

>  <Synonyms> (395)
DNA Methyltransferase Inhibitor II

>  <Target> (395)
DNA Methyltransferase

>  <Form> (395)
Free Base

>  <CAS> (395)
1020149-73-8

>  <URL> (395)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
KPT-185.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (396)
2547

>  <Formula> (396)
C16H16F3N3O3

>  <MolWeight> (396)
355.3117496

>  <Cat> (396)
S7125

>  <Name> (396)
KPT-185

>  <Synonyms> (396)
N/A

>  <Target> (396)
CRM1

>  <Form> (396)
Free Base

>  <CAS> (396)
1333151-73-7

>  <URL> (396)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (397)
2548

>  <Formula> (397)
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Histone demethylases

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Free Base

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199596-05-9

>  <URL> (402)
http://www.selleckchem.com/products/jib-04.html

$$$$
Mdivi-1.cdx
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2621

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C15H10Cl2N2O2S

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Mdivi-1

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Dynamin

>  <Form> (403)
Free Base

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338967-87-6

>  <URL> (403)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
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>  <Cat> (404)
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>  <Name> (404)
MM-102

>  <Synonyms> (404)
HMTase Inhibitor IX

>  <Target> (404)
Histone Methyltransferase

>  <Form> (404)
Free Base

>  <CAS> (404)
1417329-24-8

>  <URL> (404)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/10151915442D

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>  <Formula> (405)
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>  <Cat> (405)
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>  <Name> (405)
Pacritinib (SB1518)

>  <Synonyms> (405)
N/A

>  <Target> (405)
JAK

>  <Form> (405)
Free Base

>  <CAS> (405)
937272-79-2

>  <URL> (405)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Sorafenib.cdx
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Raf

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Free Base

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284461-73-0

>  <URL> (406)
http://www.selleckchem.com/products/sorafenib.html

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N/A

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NAMPT

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Free Base

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894187-61-2

>  <URL> (407)
http://www.selleckchem.com/products/stf-118804.html

$$$$
KPT-330.cdx
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CRM1

>  <Form> (408)
Free Base

>  <CAS> (408)
1393477-72-9

>  <URL> (408)
http://www.selleckchem.com/products/kpt-330.html

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csChFnd80/10151915442D

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Caffeic acid phenethyl ester(CAPE)

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NF-¦ÊB

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104594-70-9

>  <URL> (409)
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1337532-29-2

>  <URL> (410)
http://www.selleckchem.com/products/gsk2656157.html

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Aurora Kinase

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885325-71-3

>  <URL> (411)
http://www.selleckchem.com/products/mk-8745.html

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315706-13-9

>  <URL> (412)
http://www.selleckchem.com/products/4egi-1.html

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343351-67-7

>  <URL> (413)
http://www.selleckchem.com/products/nsc697923.html

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S7437

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Sal003

>  <Synonyms> (414)
N/A

>  <Target> (414)
phosphatase

>  <Form> (414)
Free Base

>  <CAS> (414)
1164470-53-4

>  <URL> (414)
http://www.selleckchem.com/products/sal003.html

$$$$
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csChFnd80/10151915442D

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M  END
>  <Mol_ID> (415)
2672

>  <Formula> (415)
C13H12N4O2S2

>  <MolWeight> (415)
320.38998

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S7258

>  <Name> (415)
SKLB1002

>  <Synonyms> (415)
N/A

>  <Target> (415)
VEGFR

>  <Form> (415)
Free Base

>  <CAS> (415)
1225451-84-2

>  <URL> (415)
http://www.selleckchem.com/products/sklb1002.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/10151915442D

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2675

>  <Formula> (416)
C22H24Cl2N2O4

>  <MolWeight> (416)
451.34296

>  <Cat> (416)
S7400

>  <Name> (416)
ISRIB (trans-isomer)

>  <Synonyms> (416)
N/A

>  <Target> (416)
PERK

>  <Form> (416)
Free Base

>  <URL> (416)
http://www.selleckchem.com/products/isrib-trans-isomer.html

$$$$
VER-49009.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (417)
2685

>  <Formula> (417)
C19H18ClN3O4

>  <MolWeight> (417)
387.81692

>  <Cat> (417)
S7458

>  <Name> (417)
VER-49009

>  <Synonyms> (417)
CCT0129397

>  <Target> (417)
HSP

>  <Form> (417)
Free Base

>  <CAS> (417)
940289-57-6

>  <URL> (417)
http://www.selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (418)
2687

>  <Formula> (418)
C17H22Cl2N2O3S

>  <MolWeight> (418)
405.33918

>  <Cat> (418)
S7333

>  <Name> (418)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (418)
N/A

>  <Target> (418)
Rho

>  <Form> (418)
Free Base

>  <CAS> (418)
No

>  <URL> (418)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
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csChFnd80/10151915442D

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HSP 

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873436-91-0

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Histone Acetyltransferase

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328968-36-1

>  <URL> (422)
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N/A

>  <Target> (427)
Kinesin

>  <Form> (427)
Free Base

>  <CAS> (427)
1088965-37-0

>  <URL> (427)
http://www.selleckchem.com/products/gsk923295.html

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Z-FA-FMK.cdx
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2709

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C21H23FN2O4

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Z-FA-FMK

>  <Synonyms> (428)
N/A

>  <Target> (428)
Cysteine Protease

>  <Form> (428)
Free Base

>  <CAS> (428)
197855-65-5

>  <URL> (428)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
YH239-EE.cdx
csChFnd80/10151915442D

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2714

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C25H27Cl2N3O4

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YH239-EE

>  <Synonyms> (429)
N/A

>  <Target> (429)
Mdm2

>  <Form> (429)
Free Base

>  <CAS> (429)
1364488-67-4

>  <URL> (429)
http://www.selleckchem.com/products/yh239-ee.html

$$$$
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VER-50589

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N/A

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (430)
747413-08-7

>  <URL> (430)
http://www.selleckchem.com/products/ver-50589.html

$$$$
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>  <Form> (431)
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>  <CAS> (431)
1204144-28-4

>  <URL> (431)
http://www.selleckchem.com/products/azd-1208.html

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>  <Mol_ID> (432)
2727

>  <Formula> (432)
C26H25Cl2N3O3

>  <MolWeight> (432)
498.401

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S7041

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CX-6258 HCl

>  <Synonyms> (432)
N/A

>  <Target> (432)
Pim

>  <Form> (432)
Hydrochloride

>  <CAS> (432)
1353859-00-3

>  <URL> (432)
http://www.selleckchem.com/products/CX-6258.html

$$$$
LDC000067.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (433)
2730

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C18H18N4O3S

>  <MolWeight> (433)
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>  <Cat> (433)
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LDC000067

>  <Synonyms> (433)
LDC067

>  <Target> (433)
CDK

>  <Form> (433)
Free Base

>  <CAS> (433)
1073485-20-7

>  <URL> (433)
http://www.selleckchem.com/products/ldc000067.html

$$$$
INH6.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (434)
2735

>  <Formula> (434)
C19H18N2OS

>  <MolWeight> (434)
322.42402

>  <Cat> (434)
S7494

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INH6

>  <Synonyms> (434)
N/A

>  <Target> (434)
Microtubule Associated

>  <Form> (434)
Free Base

>  <CAS> (434)
1001753-24-7

>  <URL> (434)
http://www.selleckchem.com/products/inh6.html

$$$$
PI-1840.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (435)
2737

>  <Formula> (435)
C22H26N4O3

>  <MolWeight> (435)
394.46684

>  <Cat> (435)
S7462

>  <Name> (435)
PI-1840

>  <Synonyms> (435)
N/A

>  <Target> (435)
Proteasome

>  <Form> (435)
Free Base

>  <CAS> (435)
1401223-22-0

>  <URL> (435)
http://www.selleckchem.com/products/pi-1840.html

$$$$
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   13.3368    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
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 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 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
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 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
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 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (441)
2753

>  <Formula> (441)
C28H30F2N2O2

>  <MolWeight> (441)
464.5468064

>  <Cat> (441)
S7501

>  <Name> (441)
HO-3867

>  <Synonyms> (441)
N/A

>  <Target> (441)
STAT

>  <Form> (441)
Free Base

>  <CAS> (441)
1172133-28-6

>  <URL> (441)
http://www.selleckchem.com/products/ho-3867.html

$$$$
PD173955 .cdx
csChFnd80/10151915442D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  1 26  2  0  0  0  0
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 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (442)
2756

>  <Formula> (442)
C21H18Cl2N4OS

>  <MolWeight> (442)
445.36482

>  <Cat> (442)
S7269

>  <Name> (442)
PD173955

>  <Synonyms> (442)
N/A 

>  <Target> (442)
Bcr-Abl

>  <Form> (442)
Free Base

>  <CAS> (442)
260415-63-2

>  <URL> (442)
http://www.selleckchem.com/products/pd173955.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/10151915442D

 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
    1.2124    2.1000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (443)
2760

>  <Formula> (443)
C16H21ClIN3O4S

>  <MolWeight> (443)
513.77811

>  <Cat> (443)
S7332

>  <Name> (443)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (443)
N/A

>  <Target> (443)
Rho

>  <Form> (443)
Free Base

>  <CAS> (443)
1469337-91-4

>  <URL> (443)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/10151915442D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
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M  END
>  <Mol_ID> (444)
2774

>  <Formula> (444)
C20H18FN5O2

>  <MolWeight> (444)
379.3876232

>  <Cat> (444)
S7097

>  <Name> (444)
HSP990 (NVP-HSP990)

>  <Synonyms> (444)
N/A

>  <Target> (444)
HSP (e.g. HSP90)

>  <Form> (444)
Free Base

>  <CAS> (444)
934343-74-5

>  <URL> (444)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
NMS-P937.cdx
csChFnd80/10151915442D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   11.9850    9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (445)
2781

>  <Formula> (445)
C24H27F3N8O3

>  <MolWeight> (445)
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>  <Cat> (445)
S7255

>  <Name> (445)
NMS-P937 (NMS1286937)

>  <Synonyms> (445)
N/A

>  <Target> (445)
PLK

>  <Form> (445)
Free Base

>  <CAS> (445)
1034616-18-6

>  <URL> (445)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (446)
2783

>  <Formula> (446)
C42H40N2O8

>  <MolWeight> (446)
700.7756

>  <Cat> (446)
S8061

>  <Name> (446)
Sabutoclax

>  <Synonyms> (446)
BI-97C1

>  <Target> (446)
Bcl-2

>  <Form> (446)
Free Base

>  <CAS> (446)
1228108-65-3

>  <URL> (446)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (447)
2789

>  <Formula> (447)
C31H42FN3O12

>  <MolWeight> (447)
667.6764832

>  <Cat> (447)
S7312

>  <Name> (447)
Z-DEVD-FMK

>  <Synonyms> (447)
Caspase-3 Inhibitor

>  <Target> (447)
Caspase

>  <Form> (447)
Free Base

>  <CAS> (447)
210344-95-9

>  <URL> (447)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
LCL161.cdx
csChFnd80/10151915442D

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   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (448)
2793

>  <Formula> (448)
C26H33FN4O3S

>  <MolWeight> (448)
500.6286232

>  <Cat> (448)
S7009

>  <Name> (448)
LCL161

>  <Synonyms> (448)
N/A

>  <Target> (448)
IAP

>  <Form> (448)
Free Base

>  <CAS> (448)
1005342-46-0

>  <URL> (448)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/10151915442D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  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
    4.8497    1.4000    0.0000 N   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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (449)
2794

>  <Formula> (449)
C15H17ClIN3O3

>  <MolWeight> (449)
449.67125

>  <Cat> (449)
S7331

>  <Name> (449)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (449)
N/A

>  <Target> (449)
Rho

>  <Form> (449)
Free Base

>  <CAS> (449)
1469337-95-8

>  <URL> (449)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/10151915442D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (450)
2796

>  <Formula> (450)
C23H13Cl2N3O2

>  <MolWeight> (450)
434.27422

>  <Cat> (450)
S7577

>  <Name> (450)
AGK2

>  <Synonyms> (450)
N/A

>  <Target> (450)
Sirtuin

>  <Form> (450)
Free Base

>  <CAS> (450)
304896-28-4

>  <URL> (450)
http://www.selleckchem.com/products/agk2.html

$$$$
MG 101.cdx
csChFnd80/10151915442D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (451)
2801

>  <Formula> (451)
C20H37N3O4

>  <MolWeight> (451)
383.52548

>  <Cat> (451)
S7386

>  <Name> (451)
MG-101 (ALLN)

>  <Synonyms> (451)
Calpain inhibitor-1

>  <Target> (451)
Cysteine Protease

>  <Form> (451)
Oxalate

>  <CAS> (451)
110044-82-1

>  <URL> (451)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
UMI-77 .cdx
csChFnd80/10151915442D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5497    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (452)
2805

>  <Formula> (452)
C18H14BrNO5S2

>  <MolWeight> (452)
468.34146

>  <Cat> (452)
S7531

>  <Name> (452)
UMI-77

>  <Synonyms> (452)
N/A

>  <Target> (452)
Bcl-2

>  <Form> (452)
Free Base

>  <CAS> (452)
518303-20-3

>  <URL> (452)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (453)
2807

>  <Formula> (453)
C18H25N5S2

>  <MolWeight> (453)
375.5546

>  <Cat> (453)
S7619

>  <Name> (453)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (453)
N/A

>  <Target> (453)
Histone Methyltransferase

>  <Form> (453)
Free Base

>  <CAS> (453)
1271738-59-0

>  <URL> (453)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
G-749.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (454)
2811

>  <Formula> (454)
C25H25BrN6O2

>  <MolWeight> (454)
521.409

>  <Cat> (454)
S7545

>  <Name> (454)
G-749

>  <Synonyms> (454)
N/A

>  <Target> (454)
FLT3

>  <Form> (454)
Free Base

>  <CAS> (454)
1457983-28-6

>  <URL> (454)
http://www.selleckchem.com/products/g-749.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (455)
2821

>  <Formula> (455)
C13H15NO2S

>  <MolWeight> (455)
249.3287

>  <Cat> (455)
S7352

>  <Name> (455)
Bay 11-7085

>  <Synonyms> (455)
Bay 11-7083

>  <Target> (455)
I¦ÊB/IKK

>  <Form> (455)
Free Base

>  <CAS> (455)
196309-76-9

>  <URL> (455)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (456)
2822

>  <Formula> (456)
C20H16N2OS

>  <MolWeight> (456)
332.41884

>  <Cat> (456)
S7508

>  <Name> (456)
JNK inhibitor IX

>  <Synonyms> (456)
TCS JNK 5a

>  <Target> (456)
JNK

>  <Form> (456)
Free Base

>  <CAS> (456)
312917-14-9

>  <URL> (456)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Nutlin-3b.cdx
csChFnd80/10151915442D

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>  <Name> (457)
Nutlin-3b

>  <Synonyms> (457)
(+)-Nutlin-3

>  <Target> (457)
Mdm2

>  <Form> (457)
Free Base

>  <CAS> (457)
675576-97-3

>  <URL> (457)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
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csChFnd80/10151915442D

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>  <Mol_ID> (458)
2826

>  <Formula> (458)
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>  <MolWeight> (458)
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>  <Cat> (458)
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>  <Name> (458)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (458)
N/A

>  <Target> (458)
JAK

>  <Form> (458)
Hydrochloride

>  <CAS> (458)
1369761-01-2

>  <URL> (458)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
RG7388.cdx
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>  <Mol_ID> (459)
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>  <Formula> (459)
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>  <MolWeight> (459)
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>  <Cat> (459)
S7205

>  <Name> (459)
Idasanutlin (RG-7388)

>  <Synonyms> (459)
N/A

>  <Target> (459)
Mdm2

>  <Form> (459)
Free Base

>  <CAS> (459)
1229705-06-9

>  <URL> (459)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (460)
2832

>  <Formula> (460)
C18H25N5S2

>  <MolWeight> (460)
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>  <Cat> (460)
S7618

>  <Name> (460)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (460)
N/A

>  <Target> (460)
Histone Methyltransferase

>  <Form> (460)
Free Base

>  <CAS> (460)
1271738-62-5

>  <URL> (460)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
PF-06463922.cdx
csChFnd80/10151915442D

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EI1

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N/A

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Histone Methyltransferase

>  <Form> (465)
Free Base

>  <CAS> (465)
1418308-27-6

>  <URL> (465)
http://www.selleckchem.com/products/ei1.html

$$$$
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ML141

>  <Synonyms> (466)
CID-2950007

>  <Target> (466)
Rho

>  <Form> (466)
Free Base

>  <CAS> (466)
71203-35-5

>  <URL> (466)
http://www.selleckchem.com/products/ml141.html

$$$$
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2847

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C22H22O8

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Picropodophyllin (PPP)

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AXL1717

>  <Target> (467)
IGF-1R

>  <Form> (467)
Free Base

>  <CAS> (467)
477-47-4

>  <URL> (467)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
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>  <Mol_ID> (468)
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>  <Synonyms> (468)
N/A

>  <Target> (468)
DNA/RNA Synthesis

>  <Form> (468)
Free Base

>  <CAS> (468)
1037184-44-3

>  <URL> (468)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
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377090-84-1

>  <URL> (469)
http://www.selleckchem.com/products/su9516.html

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SR-2156

>  <Target> (470)
FAK

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Free Base

>  <CAS> (470)
1061353-68-1

>  <URL> (470)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
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>  <Target> (471)
EGFR

>  <Form> (471)
Free Base

>  <CAS> (471)
1092364-38-9

>  <URL> (471)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
SecinH3.cdx
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853625-60-2

>  <URL> (472)
http://www.selleckchem.com/products/secinh3.html

$$$$
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M  END
>  <Mol_ID> (473)
2873

>  <Formula> (473)
C22H30ClN3O3S2

>  <MolWeight> (473)
484.0749

>  <Cat> (473)
S7465

>  <Name> (473)
FTI 277 HCl

>  <Synonyms> (473)
N/A

>  <Target> (473)
Transferase

>  <Form> (473)
hydrochloride salt

>  <CAS> (473)
180977-34-8

>  <URL> (473)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (474)
2875

>  <Formula> (474)
C24H28Cl2N2O4

>  <MolWeight> (474)
479.39612

>  <Cat> (474)
S7720

>  <Name> (474)
SBE 13 HCl

>  <Synonyms> (474)
N/A

>  <Target> (474)
PLK

>  <Form> (474)
Hydrochloride

>  <CAS> (474)
1052532-15-6

>  <URL> (474)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Calpeptin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (475)
2889

>  <Formula> (475)
C20H30N2O4

>  <MolWeight> (475)
362.4632

>  <Cat> (475)
S7396

>  <Name> (475)
Calpeptin

>  <Synonyms> (475)
N/A

>  <Target> (475)
Cysteine Protease

>  <Form> (475)
Free Base

>  <CAS> (475)
117591-20-5

>  <URL> (475)
http://www.selleckchem.com/products/calpeptin.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (476)
2899

>  <Formula> (476)
C43H59NO17

>  <MolWeight> (476)
861.92506

>  <Cat> (476)
S7787

>  <Name> (476)
Docetaxel Trihydrate

>  <Synonyms> (476)
RP56976 (NSC 628503) Trihydrate

>  <Target> (476)
Microtubule Associated

>  <Form> (476)
Trihydrate

>  <CAS> (476)
148408-66-6

>  <URL> (476)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (477)
2900

>  <Formula> (477)
C20H19N5Na2O6R

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471.3743

>  <Cat> (477)
S7785

>  <Name> (477)
Pemetrexed Disodium Hydrate

>  <Synonyms> (477)
LY-231514 Disodium Hydrate

>  <Target> (477)
DHFR

>  <Form> (477)
Disodium Hydrate

>  <CAS> (477)
357166-30-4

>  <URL> (477)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3573.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (478)
2903

>  <Formula> (478)
C22H28ClN7O3S

>  <MolWeight> (478)
506.02082

>  <Cat> (478)
S7782

>  <Name> (478)
Dasatinib Monohydrate

>  <Synonyms> (478)
BMS-354825 Monohydrate

>  <Target> (478)
Src

>  <Form> (478)
Monohydrate

>  <CAS> (478)
863127-77-9

>  <URL> (478)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (479)
2904

>  <Formula> (479)
C22H27FN4O2

>  <MolWeight> (479)
398.4737832

>  <Cat> (479)
S7781

>  <Name> (479)
Sunitinib

>  <Synonyms> (479)
SU11248

>  <Target> (479)
PDGFR

>  <Form> (479)
Free Base

>  <CAS> (479)
557795-19-4

>  <URL> (479)
http://www.selleckchem.com/products/sunitinib.html

$$$$
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csChFnd80/10151915442D

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A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (483)
2923

>  <Formula> (483)
C70H96N10O8R

>  <MolWeight> (483)
1205.57344

>  <Cat> (483)
S7597

>  <Name> (483)
BV-6

>  <Synonyms> (483)
N/A

>  <Target> (483)
IAP

>  <Form> (483)
Free Base

>  <CAS> (483)
1001600-56-1

>  <URL> (483)
http://www.selleckchem.com/products/bv-6.html

$$$$
Purvalanol A.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (484)
2929

>  <Formula> (484)
C19H25ClN6O

>  <MolWeight> (484)
388.8944

>  <Cat> (484)
S7793

>  <Name> (484)
Purvalanol A

>  <Synonyms> (484)
N/A

>  <Target> (484)
CDK

>  <Form> (484)
Free Base

>  <CAS> (484)
212844-53-6

>  <URL> (484)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/10151915442D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (485)
2933

>  <Formula> (485)
C14H19NO4

>  <MolWeight> (485)
265.30496

>  <Cat> (485)
S7409

>  <Name> (485)
Anisomycin

>  <Synonyms> (485)
Flagecidin 

>  <Target> (485)
JNK

>  <Form> (485)
Free Base

>  <CAS> (485)
22862-76-6

>  <URL> (485)
http://www.selleckchem.com/products/anisomycin.html

$$$$
D 4476.cdx
csChFnd80/10151915442D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (486)
2940

>  <Formula> (486)
C23H18N4O3

>  <MolWeight> (486)
398.41402

>  <Cat> (486)
S7642

>  <Name> (486)
D 4476

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <CAS> (486)
301836-43-1

>  <URL> (486)
http://www.selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/10151915442D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (487)
2943

>  <Formula> (487)
C16H18Cl3N5O2

>  <MolWeight> (487)
418.70542

>  <Cat> (487)
S7808

>  <Name> (487)
AT7519 HCl

>  <Synonyms> (487)
N/A

>  <Target> (487)
CDK

>  <Form> (487)
Hydrochloride

>  <CAS> (487)
902135-91-5

>  <URL> (487)
http://www.selleckchem.com/products/at7519-hcl.html

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926259-99-6

>  <URL> (488)
http://www.selleckchem.com/products/bg45.html

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CSF-1R

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Free Base

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1029044-16-3

>  <URL> (489)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

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Cobimetinib (GDC-0973, RG7420)

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MEK

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Free Base

>  <CAS> (490)
934660-93-2

>  <URL> (490)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

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N/A

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COX

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6754-58-1

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

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1234480-84-2

>  <URL> (493)
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>  <URL> (494)
http://www.selleckchem.com/products/nps-1034.html

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M  END
>  <Mol_ID> (495)
2970

>  <Formula> (495)
C26H32ClN2O8PS

>  <MolWeight> (495)
599.032641

>  <Cat> (495)
S7423

>  <Name> (495)
KN-93 Phosphate

>  <Synonyms> (495)
N/A

>  <Target> (495)
CaMK

>  <Form> (495)
Free Base

>  <CAS> (495)
1188890-41-6

>  <URL> (495)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (496)
2975

>  <Formula> (496)
C16H14FIN4O3

>  <MolWeight> (496)
456.2102332

>  <Cat> (496)
S7553

>  <Name> (496)
GDC-0623

>  <Synonyms> (496)
G-868

>  <Target> (496)
MEK

>  <Form> (496)
Free Base

>  <CAS> (496)
1168091-68-6

>  <URL> (496)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
PF-4989216.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (497)
2978

>  <Formula> (497)
C18H13FN6OS

>  <MolWeight> (497)
380.3988232

>  <Cat> (497)
S7675

>  <Name> (497)
PF-4989216

>  <Synonyms> (497)
N/A

>  <Target> (497)
PI3K

>  <Form> (497)
Free Base

>  <CAS> (497)
1276553-09-3

>  <URL> (497)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (498)
2980

>  <Formula> (498)
C18H23N5NaO8P

>  <MolWeight> (498)
491.367451

>  <Cat> (498)
S7858

>  <Name> (498)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (498)
dbcAMP

>  <Target> (498)
PKA

>  <Form> (498)
sodium salt

>  <CAS> (498)
16980-89-5

>  <URL> (498)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
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M  END
>  <Mol_ID> (499)
2983

>  <Formula> (499)
C33H44F2N2O3

>  <MolWeight> (499)
554.7108664

>  <Cat> (499)
S7672

>  <Name> (499)
Omaveloxolone (RTA-408)

>  <Synonyms> (499)
N/A

>  <Target> (499)
NF-¦ÊB

>  <Form> (499)
Free Base

>  <CAS> (499)
1474034-05-3

>  <URL> (499)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
TP-0903.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (500)
2988

>  <Formula> (500)
C24H30ClN7O2S

>  <MolWeight> (500)
516.0587

>  <Cat> (500)
S7846

>  <Name> (500)
TP-0903

>  <Synonyms> (500)
N/A

>  <Target> (500)
TAM Receptor

>  <Form> (500)
Free Base

>  <CAS> (500)
1341200-45-0

>  <URL> (500)
http://www.selleckchem.com/products/tp-0903.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/10151915442D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (501)
2996

>  <Formula> (501)
C26H44NNaO6S

>  <MolWeight> (501)
521.68543

>  <Cat> (501)
S7896

>  <Name> (501)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (501)
N/A

>  <Target> (501)
Antifection

>  <Form> (501)
sodium salt

>  <CAS> (501)
35807-85-3

>  <URL> (501)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (502)
2998

>  <Formula> (502)
C25H31N3O4

>  <MolWeight> (502)
437.53134

>  <Cat> (502)
S7656

>  <Name> (502)
CPI-360

>  <Synonyms> (502)
N/A

>  <Target> (502)
Histone Methyltransferase

>  <Form> (502)
Free Base

>  <CAS> (502)
1802175-06-9

>  <URL> (502)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (503)
2999

>  <Formula> (503)
C25H24N6O3

>  <MolWeight> (503)
456.49646

>  <Cat> (503)
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>  <Name> (503)
ONO-4059

>  <Synonyms> (503)
ONO-WG-307

>  <Target> (503)
BTK

>  <Form> (503)
Free Base

>  <CAS> (503)
1351635-67-0

>  <URL> (503)
http://www.selleckchem.com/products/ono-4059.html

$$$$
MMAE.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (504)
3002

>  <Formula> (504)
C39H67N5O7

>  <MolWeight> (504)
717.97858

>  <Cat> (504)
S7721

>  <Name> (504)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (504)
N/A

>  <Target> (504)
Microtubule Associated

>  <Form> (504)
Free Base

>  <CAS> (504)
474645-27-7

>  <URL> (504)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/10151915442D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (505)
3003

>  <Formula> (505)
C14H15N5S

>  <MolWeight> (505)
285.3674

>  <Cat> (505)
S7909

>  <Name> (505)
Dp44mT

>  <Synonyms> (505)
N/A

>  <Target> (505)
Others

>  <Form> (505)
Free Base

>  <CAS> (505)
152095-12-0

>  <URL> (505)
http://www.selleckchem.com/products/dp44mt.html

$$$$
PF-03084014.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (506)
3005

>  <Formula> (506)
C27H41F2N5O

>  <MolWeight> (506)
489.6441464

>  <Cat> (506)
S8018

>  <Name> (506)
PF-03084014 (PF-3084014)

>  <Synonyms> (506)
N/A

>  <Target> (506)
Gamma-secretase

>  <Form> (506)
Free Base

>  <CAS> (506)
1290543-63-3

>  <URL> (506)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/10151915442D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (507)
3006

>  <Formula> (507)
C25H29N3O3

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>  <Cat> (507)
S7912

>  <Name> (507)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (507)
N/A

>  <Target> (507)
PD-1/PD-L1

>  <Form> (507)
Free Base

>  <CAS> (507)
1675203-84-5

>  <URL> (507)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (508)
3007

>  <Formula> (508)
C24H16F3NO4

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S7922

>  <Name> (508)
Tiplaxtinin (PAI-039)

>  <Synonyms> (508)
N/A

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <CAS> (508)
393105-53-8

>  <URL> (508)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
VR23.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (509)
3016

>  <Formula> (509)
C19H16ClN5O6S

>  <MolWeight> (509)
477.87824

>  <Cat> (509)
S7933

>  <Name> (509)
VR23

>  <Synonyms> (509)
N/A

>  <Target> (509)
Proteasome

>  <Form> (509)
Free Base

>  <CAS> (509)
1624602-30-7

>  <URL> (509)
http://www.selleckchem.com/products/vr23.html

$$$$
UNC2025.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (510)
3017

>  <Formula> (510)
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TAM Receptor

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hydrochloride salt

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1429881-91-3

>  <URL> (510)
http://www.selleckchem.com/products/unc-2025.html

$$$$
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Akt

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Free Base

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612847-09-3

>  <URL> (511)
http://www.selleck.cn/products/akti-1-2.html

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>  <Target> (512)
GSK-3

>  <Form> (512)
Free Base

>  <CAS> (512)
667463-85-6

>  <URL> (512)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$
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>  <URL> (513)
http://www.selleckchem.com/products/a-1210477.html

$$$$
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>  <Synonyms> (514)
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>  <Target> (514)
Integrin

>  <Form> (514)
Trifluoroacetat

>  <CAS> (514)
188968-51-6

>  <URL> (514)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
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ERK

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Free Base

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181223-80-3

>  <URL> (515)
http://www.selleckchem.com/products/del-22379.html

$$$$
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>  <Form> (516)
Free Base

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292632-98-5

>  <URL> (516)
http://www.selleckchem.com/products/l-685-458.html

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Mdm2

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939981-39-2

>  <URL> (517)
http://www.selleckchem.com/products/rg-7112.html

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Spautin-1

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Autophagy

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Free Base

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1262888-28-7

>  <URL> (518)
http://www.selleckchem.com/products/spautin-1.html

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3042

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C26H20ClN3O5

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S7898

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GSK621

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N/A

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AMPK

>  <Form> (519)
Free Base

>  <CAS> (519)
1346607-05-3

>  <URL> (519)
http://www.selleckchem.com/products/gsk621.html

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ORY-1001.cdx
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C15H24Cl2N2

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ORY-1001 (RG-6016) 2HCl

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N/A

>  <Target> (520)
Histone Demethylase

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Dihydrochloride

>  <CAS> (520)
1431326-61-2

>  <URL> (520)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

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NAMPT

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Free Base

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200484-11-3

>  <URL> (521)
http://www.selleckchem.com/products/gmx1778-chs828.html

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Androgen Receptor

>  <Form> (522)
Free Base

>  <CAS> (522)
227947-06-0

>  <URL> (522)
http://www.selleckchem.com/products/epi-001.html

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PS-1145.cdx
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N/A

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I¦ÊB/IKK

>  <Form> (523)
Free base

>  <CAS> (523)
431898-65-6

>  <URL> (523)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
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3069

>  <Formula> (524)
C27H34N4O5

>  <MolWeight> (524)
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>  <Cat> (524)
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>  <Name> (524)
NVP-TNKS656

>  <Synonyms> (524)
N/A

>  <Target> (524)
PARP

>  <Form> (524)
Free Base

>  <CAS> (524)
1419949-20-4

>  <URL> (524)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
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>  <Cat> (525)
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>  <Name> (525)
Radotinib

>  <Synonyms> (525)
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>  <Target> (525)
Bcr-Abl

>  <Form> (525)
Free Base

>  <CAS> (525)
926037-48-1

>  <URL> (525)
http://www.selleckchem.com/products/radotinib.html

$$$$
NSC59984.cdx
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    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (526)
3080

>  <Formula> (526)
C12H15N3O4

>  <MolWeight> (526)
265.2652

>  <Cat> (526)
S8106

>  <Name> (526)
NSC59984

>  <Synonyms> (526)
N/A

>  <Target> (526)
p53

>  <Form> (526)
Free Base

>  <CAS> (526)
803647-40-7

>  <URL> (526)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/10151915442D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  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
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (527)
3081

>  <Formula> (527)
C32H46O8

>  <MolWeight> (527)
558.70284

>  <Cat> (527)
S8165

>  <Name> (527)
Cucurbitacin B

>  <Synonyms> (527)
N/A

>  <Target> (527)
Microtubule Associated

>  <Form> (527)
Free Base

>  <CAS> (527)
6199-67-3

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

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/10151915442D

 32 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 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
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   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
   15.7617    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 28 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (528)
3082

>  <Formula> (528)
C21H28FN3O7

>  <MolWeight> (528)
453.4613232

>  <Cat> (528)
S8102

>  <Name> (528)
Z-VAD(OH)-FMK

>  <Synonyms> (528)
N/A

>  <Target> (528)
Caspase

>  <Form> (528)
Free Base

>  <CAS> (528)
161401-82-7

>  <URL> (528)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/10151915442D

 37 39  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    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7164    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (529)
3090

>  <Formula> (529)
C26H25F2N3O6

>  <MolWeight> (529)
513.4900064

>  <Cat> (529)
S7311

>  <Name> (529)
Q-VD-Oph

>  <Synonyms> (529)
N/A

>  <Target> (529)
Caspase

>  <Form> (529)
Free Base

>  <CAS> (529)
1135695-98-5

>  <URL> (529)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/10151915442D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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STAT

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Free Base

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111540-00-2

>  <URL> (530)
http://www.selleckchem.com/products/sta-21.html

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CC-223.cdx
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mTOR

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Free Base

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1228013-30-6

>  <URL> (531)
http://www.selleckchem.com/products/cc-223.html

$$$$
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3101

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C29H33NO5

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>  <Name> (532)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (532)
N/A

>  <Target> (532)
PD-1/PD-L1

>  <Form> (532)
Free Base

>  <CAS> (532)
1675201-83-8

>  <URL> (532)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

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S6 Kinase

>  <Form> (533)
Free Base

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1627710-50-2

>  <URL> (533)
http://www.selleckchem.com/products/ljh685.html

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3112

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C38H40N10

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NSC348884

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N/A

>  <Target> (534)
p53

>  <Form> (534)
Free Base

>  <CAS> (534)
81624-55-7

>  <URL> (534)
http://www.selleckchem.com/products/nsc348884.html

$$$$
HLCL-61.cdx
csChFnd80/10151915442D

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3125

>  <Formula> (535)
C23H25ClN2O

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380.9104

>  <Cat> (535)
S8209

>  <Name> (535)
HLCL-61 hydrochloride

>  <Synonyms> (535)
HLCL61

>  <Target> (535)
Histone Methyltransferase

>  <Form> (535)
Hydrochloride

>  <CAS> (535)
1158279-20-9

>  <URL> (535)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
PD0166285.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (536)
3132

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C26H27Cl2N5O2

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>  <Cat> (536)
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>  <Name> (536)
PD0166285

>  <Synonyms> (536)
N/A

>  <Target> (536)
Wee1

>  <Form> (536)
Free Base

>  <CAS> (536)
185039-89-8

>  <URL> (536)
http://www.selleckchem.com/products/pd0166285.html

$$$$
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>  <Name> (537)
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Tretazicar

>  <Target> (537)
Others

>  <Form> (537)
Free Base

>  <CAS> (537)
21919-05-1

>  <URL> (537)
http://www.selleckchem.com/products/cb1954.html

$$$$
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186611-52-9

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M  END
>  <Mol_ID> (542)
3164

>  <Formula> (542)
C21H19N3O4

>  <MolWeight> (542)
377.39326

>  <Cat> (542)
S8169

>  <Name> (542)
GSK481

>  <Synonyms> (542)
N/A

>  <Target> (542)
TNF-alpha

>  <Form> (542)
Free Base

>  <CAS> (542)
1622849-58-4

>  <URL> (542)
http://www.selleckchem.com/products/gsk481.html

$$$$
Tyloxapol.cdx
csChFnd80/10151915442D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (543)
3168

>  <Formula> (543)
C51H80O6R5

>  <MolWeight> (543)
789.1773

>  <Cat> (543)
S4578

>  <Name> (543)
Tyloxapol

>  <Synonyms> (543)
Triton WR1339

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <CAS> (543)
25301-02-4

>  <URL> (543)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
NQDI-1.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (544)
3179

>  <Formula> (544)
C19H13NO4

>  <MolWeight> (544)
319.31082

>  <Cat> (544)
S8289

>  <Name> (544)
NQDI-1

>  <Synonyms> (544)
N/A

>  <Target> (544)
Caspase

>  <Form> (544)
Free Base

>  <CAS> (544)
175026-96-7

>  <URL> (544)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Kobe0065.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (545)
3185

>  <Formula> (545)
C15H11ClF3N5O4S

>  <MolWeight> (545)
449.7921496

>  <Cat> (545)
S8303

>  <Name> (545)
Kobe0065

>  <Synonyms> (545)
N/A

>  <Target> (545)
Rho

>  <Form> (545)
Free Base

>  <CAS> (545)
436133-68-5

>  <URL> (545)
http://www.selleckchem.com/products/kobe0065.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (546)
3203

>  <Formula> (546)
C26H27F4N3O7

>  <MolWeight> (546)
569.5020928

>  <Cat> (546)
S7775

>  <Name> (546)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (546)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (546)
Caspase

>  <Form> (546)
Free Base

>  <CAS> (546)
254750-02-2

>  <URL> (546)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/10151915442D

 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> (547)
3205

>  <Formula> (547)
C15H10O4

>  <MolWeight> (547)
254.2375

>  <Cat> (547)
S8319

>  <Name> (547)
7,8-Dihydroxyflavone

>  <Synonyms> (547)
7,8-DHF

>  <Target> (547)
Trk receptor

>  <Form> (547)
Free Base

>  <CAS> (547)
38183-03-8

>  <URL> (547)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Fatostatin.cdx
csChFnd80/10151915442D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (548)
3212

>  <Formula> (548)
C18H19BrN2S

>  <MolWeight> (548)
375.32586

>  <Cat> (548)
S8284

>  <Name> (548)
Fatostatin

>  <Synonyms> (548)
Fatostatin A

>  <Target> (548)
Others

>  <Form> (548)
hydrobromide

>  <CAS> (548)
298197-04-3

>  <URL> (548)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/10151915442D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
3213

>  <Formula> (549)
C24H24FN7O

>  <MolWeight> (549)
445.4920632

>  <Cat> (549)
S8292

>  <Name> (549)
Selonsertib (GS-4997)

>  <Synonyms> (549)
N/A

>  <Target> (549)
Caspase

>  <Form> (549)
Free Base

>  <CAS> (549)
1448428-04-3

>  <URL> (549)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/10151915442D

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  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (550)
3214

>  <Formula> (550)
C10H12O2

>  <MolWeight> (550)
164.20108

>  <Cat> (550)
S4706

>  <Name> (550)
Eugenol

>  <Synonyms> (550)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (550)
Others

>  <Form> (550)
Free Base

>  <CAS> (550)
97-53-0

>  <URL> (550)
http://www.selleckchem.com/products/eugenol.html

$$$$
PRIMA-1.cdx
csChFnd80/10151915442D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (551)
3221

>  <Formula> (551)
C9H15NO3

>  <MolWeight> (551)
185.2203

>  <Cat> (551)
S7723

>  <Name> (551)
PRIMA-1

>  <Synonyms> (551)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (551)
p53

>  <Form> (551)
Free Base

>  <CAS> (551)
5608-24-2

>  <URL> (551)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/10151915442D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.1134    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057    9.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8628   10.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    9.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    9.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    9.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6161    6.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    6.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    4.7206    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    6.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    5.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7863    5.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    6.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2747    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    8.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 10 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 11  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 17  1  0  0  0  0
 12 26  1  0  0  0  0
 15 27  1  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
 27 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (552)
3223

>  <Formula> (552)
C28H29ClN4O3

>  <MolWeight> (552)
505.00786

>  <Cat> (552)
S7663

>  <Name> (552)
LY333531 HCl

>  <Synonyms> (552)
Ruboxistaurin

>  <Target> (552)
PKC

>  <Form> (552)
hydrochloride

>  <CAS> (552)
169939-93-9

>  <URL> (552)
http://www.selleckchem.com/products/ly333531.html

$$$$
MK-4101.cdx
csChFnd80/10151915442D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0386    5.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    4.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0386    6.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099    4.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    8.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    8.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    7.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8929    9.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0562    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3616    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9664    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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  8 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
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (553)
3228

>  <Formula> (553)
C24H24F5N5O

>  <MolWeight> (553)
493.472276

>  <Cat> (553)
S8200

>  <Name> (553)
MK-4101

>  <Synonyms> (553)
N/A

>  <Target> (553)
Hedgehog/Smoothened

>  <Form> (553)
Free Base

>  <CAS> (553)
935273-79-3

>  <URL> (553)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/10151915442D

 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
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    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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (554)
3231

>  <Formula> (554)
C5H8NNaO4

>  <MolWeight> (554)
169.11109

>  <Cat> (554)
S4721

>  <Name> (554)
L-Glutamic acid monosodium salt

>  <Synonyms> (554)
Monosodium glutamate|MSG

>  <Target> (554)
Others

>  <Form> (554)
sodium salt

>  <CAS> (554)
142-47-2

>  <URL> (554)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/10151915442D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (555)
3232

>  <Formula> (555)
C8H12O4

>  <MolWeight> (555)
172.17848

>  <Cat> (555)
S4712

>  <Name> (555)
Diethylmaleate

>  <Target> (555)
Others

>  <Form> (555)
Free Base

>  <CAS> (555)
141-05-9

>  <URL> (555)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
GS-9620.cdx
csChFnd80/10151915442D

 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
    8.4870    6.3000    0.0000 N   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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M  END
>  <Mol_ID> (556)
3237

>  <Formula> (556)
C22H30N6O2

>  <MolWeight> (556)
410.5126

>  <Cat> (556)
S7221

>  <Name> (556)
GS-9620

>  <Synonyms> (556)
N/A

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <CAS> (556)
1228585-88-3

>  <URL> (556)
http://www.selleckchem.com/products/gs-9620.html

$$$$
RK-33.cdx
csChFnd80/10151915442D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (557)
3242

>  <Formula> (557)
C23H20N6O3

>  <MolWeight> (557)
428.4433

>  <Cat> (557)
S8246

>  <Name> (557)
RK-33

>  <Synonyms> (557)
N/A

>  <Target> (557)
DNA/RNA Synthesis

>  <Form> (557)
Free Base

>  <CAS> (557)
1070773-09-9

>  <URL> (557)
http://www.selleckchem.com/products/rk-33.html

$$$$
LOXO-101.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (558)
3244

>  <Formula> (558)
C21H24F2N6O6S

>  <MolWeight> (558)
526.5136664

>  <Cat> (558)
S7960

>  <Name> (558)
LOXO-101(sulfate)

>  <Synonyms> (558)
N/A

>  <Target> (558)
Trk receptor

>  <Form> (558)
sulfate

>  <CAS> (558)
1223405-08-0

>  <URL> (558)
http://www.selleckchem.com/products/loxo-101.html

$$$$
RHPS4.cdx
csChFnd80/10151915442D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (559)
3246

>  <Formula> (559)
C23H20F2N2O4S

>  <MolWeight> (559)
458.4777064

>  <Cat> (559)
S8118

>  <Name> (559)
RHPS 4 methosulfate

>  <Synonyms> (559)
NSC714187

>  <Target> (559)
Telomerase

>  <Form> (559)
methyl sulfate

>  <CAS> (559)
390362-78-4

>  <URL> (559)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/10151915442D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (560)
3257

>  <Formula> (560)
C18H34O2

>  <MolWeight> (560)
282.46136

>  <Cat> (560)
S4707

>  <Name> (560)
Oleic Acid

>  <Synonyms> (560)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (560)
Others

>  <Form> (560)
Free Base

>  <CAS> (560)
112-80-1

>  <URL> (560)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
GGTI 298.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (561)
3264

>  <Formula> (561)
C29H34F3N3O5S

>  <MolWeight> (561)
593.6575696

>  <Cat> (561)
S7466

>  <Name> (561)
GGTI 298 TFA salt

>  <Synonyms> (561)
N/A

>  <Target> (561)
Transferase

>  <Form> (561)
trifluoroacetat

>  <CAS> (561)
1217457-86-7

>  <URL> (561)
http://www.selleckchem.com/products/ggti-298.html

$$$$
BDA-366.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (562)
3271

>  <Formula> (562)
C24H29N3O4

>  <MolWeight> (562)
423.50476

>  <Cat> (562)
S7849

>  <Name> (562)
BDA-366

>  <Synonyms> (562)
N/A

>  <Target> (562)
Bcl-2

>  <Form> (562)
Free Base

>  <CAS> (562)
1909226-00-1

>  <URL> (562)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (563)
3272

>  <Formula> (563)
C38H47ClN4O4

>  <MolWeight> (563)
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>  <Cat> (563)
S7875

>  <Name> (563)
NVP-CGM097

>  <Synonyms> (563)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (563)
E3 Ligase

>  <Form> (563)
Free Base

>  <CAS> (563)
1313363-54-0

>  <URL> (563)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
CPI-1205.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (564)
3274

>  <Formula> (564)
C27H33F3N4O3

>  <MolWeight> (564)
518.5711296

>  <Cat> (564)
S8353

>  <Name> (564)
CPI-1205

>  <Synonyms> (564)
CPI 1205, CPI1205

>  <Target> (564)
Histone Methyltransferase

>  <Form> (564)
Free Base

>  <CAS> (564)
1621862-70-1

>  <URL> (564)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
NT157.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (565)
3279

>  <Formula> (565)
C16H14BrNO5S

>  <MolWeight> (565)
412.25506

>  <Cat> (565)
S8228

>  <Name> (565)
NT157

>  <Synonyms> (565)
N/A

>  <Target> (565)
IGF-1R

>  <Form> (565)
Free Base

>  <CAS> (565)
1384426-12-3

>  <URL> (565)
http://www.selleckchem.com/products/nt157.html

$$$$
MX69.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (566)
3290

>  <Formula> (566)
C27H26N2O4S

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474.57134

>  <Cat> (566)
S8403

>  <Name> (566)
MX69

>  <Synonyms> (566)
N/A

>  <Target> (566)
Mdm2

>  <Form> (566)
Free Base

>  <CAS> (566)
1005264-47-0

>  <URL> (566)
http://www.selleckchem.com/products/mx69.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (567)
3295

>  <Formula> (567)
C15H18ClNaO4

>  <MolWeight> (567)
320.74379

>  <Cat> (567)
S8244

>  <Name> (567)
Etomoxir (Na salt)

>  <Synonyms> (567)
N/A

>  <Target> (567)
Transferase

>  <Form> (567)
sodium salt

>  <CAS> (567)
828934-41-4

>  <URL> (567)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
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>  <Mol_ID> (568)
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>  <Formula> (568)
C25H30N6O2

>  <MolWeight> (568)
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>  <Name> (568)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (568)
N/A

>  <Target> (568)
FGFR

>  <Form> (568)
Free Base

>  <CAS> (568)
1346242-81-6

>  <URL> (568)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Apoptozole.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (569)
3302

>  <Formula> (569)
C33H25F6N3O3

>  <MolWeight> (569)
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>  <Cat> (569)
S8365

>  <Name> (569)
Apoptozole

>  <Synonyms> (569)
Apoptosis Activator VII

>  <Target> (569)
HSP

>  <Form> (569)
Free Base

>  <CAS> (569)
1054543-47-3

>  <URL> (569)
http://www.selleckchem.com/products/apoptozole.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (570)
3305

>  <Formula> (570)
C10H17NO3

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>  <Cat> (570)
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>  <Name> (570)
APR-246 (PRIMA-1MET)

>  <Synonyms> (570)
N/A

>  <Target> (570)
p53

>  <Form> (570)
Free Base

>  <CAS> (570)
5291-32-7

>  <URL> (570)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
CeMMEC1.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (571)
3307

>  <Formula> (571)
C19H17ClN2O4

>  <MolWeight> (571)
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>  <Cat> (571)
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>  <Name> (571)
CeMMEC1 HCl

>  <Synonyms> (571)
N/A

>  <Target> (571)
DNA/RNA Synthesis

>  <Form> (571)
hydrochloride

>  <CAS> (571)
440662-09-9(free base)

>  <URL> (571)
http://www.selleckchem.com/products/cemmec1.html

$$$$
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329689-23-8

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

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Gamma-secretase

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Free Base

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1421438-81-4

>  <URL> (573)
http://www.selleckchem.com/products/ly3039478.html

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S4741 Danshensu.cdx
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P450

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Free Base

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76822-21-4

>  <URL> (574)
http://www.selleckchem.com/products/danshensu.html

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Capsazepine.cdx
csChFnd80/10151915442D

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TRPV

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Free Base

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138977-28-3

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

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342639-96-7

>  <URL> (576)
http://www.selleckchem.com/products/kribb11.html

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662163-81-7

>  <URL> (577)
http://www.selleckchem.com/products/importazole.html

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Free Base

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113906-27-7

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http://www.selleckchem.com/products/pnu-74654.html

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CDK

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1619903-54-6

>  <URL> (579)
http://www.selleckchem.com/products/ly2857785.html

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300817-68-9

>  <URL> (580)
http://www.selleckchem.com/products/bh3i-1.html

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383150-41-2

>  <URL> (581)
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ONO-4059 (GS-4059) hydrochloride

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BTK

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hydrochloride

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1439901-97-9

>  <URL> (582)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

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Salermide.cdx
csChFnd80/10151915442D

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3357

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Salermide

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N/A

>  <Target> (583)
Sirtuin

>  <Form> (583)
Free Base

>  <CAS> (583)
1105698-15-4

>  <URL> (583)
http://www.selleckchem.com/products/salermide.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/10151915442D

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3361

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ABBV-075 (Mivebresib)

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N/A

>  <Target> (584)
Epigenetic Reader Domain

>  <Form> (584)
Free Base

>  <CAS> (584)
1445993-26-9

>  <URL> (584)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Bioymifi.cdx
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3367

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C22H12BrN3O4S

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Bioymifi

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TNF-alpha

>  <Form> (585)
Free Base

>  <CAS> (585)
1420071-30-2

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

$$$$
B02.cdx
csChFnd80/10151915442D

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3371

>  <Formula> (586)
C22H17N3O

>  <MolWeight> (586)
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B02

>  <Synonyms> (586)
N/A

>  <Target> (586)
DNA/RNA Synthesis

>  <Form> (586)
Free Base

>  <CAS> (586)
1290541-46-6

>  <URL> (586)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (587)
3372

>  <Formula> (587)
C23H26Cl2N2O2S

>  <MolWeight> (587)
465.43574

>  <Cat> (587)
S7648

>  <Name> (587)
OTS964

>  <Synonyms> (587)
N/A

>  <Target> (587)
Others

>  <Form> (587)
dihydrochloride

>  <CAS> (587)
1338545-07-5(HCl salt)

>  <URL> (587)
http://www.selleckchem.com/products/ots964.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/10151915442D

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>  <Mol_ID> (588)
3379

>  <Formula> (588)
C24H27NO5S

>  <MolWeight> (588)
441.53988

>  <Cat> (588)
S8432

>  <Name> (588)
Troglitazone (CS-045)

>  <Synonyms> (588)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (588)
PPAR

>  <Form> (588)
Free Base

>  <CAS> (588)
97322-87-7

>  <URL> (588)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (589)
3382

>  <Formula> (589)
C20H23ClN6O2

>  <MolWeight> (589)
414.88862

>  <Cat> (589)
S8523

>  <Name> (589)
GSK2256098

>  <Synonyms> (589)
GTPL7939

>  <Target> (589)
FAK

>  <Form> (589)
Free Base

>  <CAS> (589)
1224887-10-8

>  <URL> (589)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
Cl-amidine.cdx
csChFnd80/10151915442D

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trifluoroacetate

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1043444-18-3

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

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Eltanexor

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XPO1

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free base

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1642300-52-4

>  <URL> (591)
http://www.selleckchem.com/products/kpt-8602.html

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K-Ras(G12C)

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free base

>  <CAS> (592)
1629268-00-3

>  <URL> (592)
http://www.selleckchem.com/products/ars-853.html

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M  END
>  <Mol_ID> (593)
3398

>  <Formula> (593)
C58H78N8O8

>  <MolWeight> (593)
1015.28872

>  <Cat> (593)
S7362

>  <Name> (593)
AZD5582

>  <Synonyms> (593)
N/A

>  <Target> (593)
cIAP, XIAP,  cIAP2

>  <Form> (593)
free base

>  <CAS> (593)
1258392-53-8

>  <URL> (593)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (594)
3399

>  <Formula> (594)
C18H24Cl2N6O

>  <MolWeight> (594)
411.32876

>  <Cat> (594)
S8366

>  <Name> (594)
CRT0066101

>  <Synonyms> (594)
N/A

>  <Target> (594)
PKD1,PKD3,PKD2

>  <Form> (594)
dihydrochloride 

>  <CAS> (594)
1883545-60-5

>  <URL> (594)
http://www.selleckchem.com/products/crt0066101.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (595)
3401

>  <Formula> (595)
C20H30N4O11

>  <MolWeight> (595)
502.4724

>  <Cat> (595)
S7901

>  <Name> (595)
Ac-DEVD-CHO

>  <Synonyms> (595)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (595)
Caspase

>  <Form> (595)
free base

>  <CAS> (595)
169332-60-9

>  <URL> (595)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
3BDO.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (596)
3417

>  <Formula> (596)
C18H17NO5

>  <MolWeight> (596)
327.33128

>  <Cat> (596)
S8317

>  <Name> (596)
3BDO

>  <Synonyms> (596)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (596)
FKBP1A

>  <Form> (596)
free base

>  <CAS> (596)
890405-51-3

>  <URL> (596)
http://www.selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (597)
3420

>  <Formula> (597)
C20H19N5O3

>  <MolWeight> (597)
377.39656

>  <Cat> (597)
S8484

>  <Name> (597)
GSK2982772

>  <Synonyms> (597)
N/A

>  <Target> (597)
human RIP1

>  <Form> (597)
free base

>  <CAS> (597)
1622848-92-3

>  <URL> (597)
http://www.selleckchem.com/products/gsk2982772.html

$$$$
TAK-659.cdx
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TAK-659

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N/A

>  <Target> (598)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (598)
hydrochloride 

>  <CAS> (598)
1952251-28-3

>  <URL> (598)
http://www.selleckchem.com/products/tak-659.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/10151915442D

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3428

>  <Formula> (599)
C22H12Cl4N2O4

>  <MolWeight> (599)
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>  <Cat> (599)
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>  <Name> (599)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (599)
N/A

>  <Target> (599)
Mcl-1

>  <Form> (599)
free base

>  <CAS> (599)
1227962-62-0

>  <URL> (599)
http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
FX1.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (600)
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>  <Formula> (600)
C14H9ClN2O4S2

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FX1

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BCL6 BTB

>  <Form> (600)
free base

>  <CAS> (600)
1426138-42-2

>  <URL> (600)
http://www.selleckchem.com/products/fx1.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/10151915442D

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>  <Formula> (601)
C19H17N3O2S2

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>  <Cat> (601)
S8465

>  <Name> (601)
GSK'872 (GSK2399872A)

>  <Synonyms> (601)
N/A

>  <Target> (601)
RIP3K

>  <Form> (601)
Free base

>  <CAS> (601)
1346546-69-7

>  <URL> (601)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
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csChFnd80/10151915442D

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>  <Synonyms> (602)
bichloroacetic acid, BCA

>  <Target> (602)
PDK

>  <Form> (602)
sodium salt

>  <CAS> (602)
2156-56-1

>  <URL> (602)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/10151915442D

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1420290-99-8

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http://www.selleckchem.com/products/hjc0152.html

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HIF-1¦Á

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free base

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934593-90-5

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http://www.selleckchem.com/products/lw-6.html

$$$$
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csChFnd80/10151915442D

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FLT3,Axl 

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free base

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1254053-43-4

>  <URL> (605)
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>  <Target> (606)
Autophagy

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free base

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1859141-26-6

>  <URL> (606)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (607)
3456

>  <Formula> (607)
C20H14ClN3O2

>  <MolWeight> (607)
363.79706

>  <Cat> (607)
S8632

>  <Name> (607)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (607)
N/A

>  <Target> (607)
Chk2

>  <Form> (607)
free base

>  <CAS> (607)
516480-79-8

>  <URL> (607)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/10151915442D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (608)
3459

>  <Formula> (608)
C14H25N4NaO11P2

>  <MolWeight> (608)
510.305792

>  <Cat> (608)
S3619

>  <Name> (608)
Citicoline sodium

>  <Synonyms> (608)
CDP-choline

>  <Target> (608)
Others

>  <Form> (608)
sodium salt

>  <CAS> (608)
33818-15-4

>  <URL> (608)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
LYN-1604.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (609)
3479

>  <Formula> (609)
C33H45Cl4N3O2

>  <MolWeight> (609)
657.5413

>  <Cat> (609)
S8597

>  <Name> (609)
LYN-1604

>  <Synonyms> (609)
N/A

>  <Target> (609)
ULK1

>  <Form> (609)
dihydrochloride

>  <CAS> (609)
2088939-99-3(free base)

>  <URL> (609)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (610)
3485

>  <Formula> (610)
C26H28Cl2F3N7O2

>  <MolWeight> (610)
598.4474296

>  <Cat> (610)
S8576

>  <Name> (610)
EAD1

>  <Synonyms> (610)
N/A

>  <Target> (610)
Autophagy

>  <Form> (610)
Trifluoroacetate

>  <CAS> (610)
1644388-26-0(free base)

>  <URL> (610)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
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>  <Mol_ID> (611)
3486

>  <Formula> (611)
C19H22N6S

>  <MolWeight> (611)
366.48318

>  <Cat> (611)
S8580

>  <Name> (611)
COTI-2

>  <Synonyms> (611)
N/A

>  <Target> (611)
p53 mutants

>  <Form> (611)
free base

>  <CAS> (611)
1039455-84-9

>  <URL> (611)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3614 Lupeol.cdx
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>  <Mol_ID> (612)
3495

>  <Formula> (612)
C30H50O

>  <MolWeight> (612)
426.7174

>  <Cat> (612)
S3614

>  <Name> (612)
Lupeol

>  <Synonyms> (612)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (612)
Others

>  <Form> (612)
free base

>  <CAS> (612)
545-47-1

>  <URL> (612)
http://www.selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
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>  <Mol_ID> (613)
3497

>  <Formula> (613)
C23H26N2O2S

>  <MolWeight> (613)
394.52974

>  <Cat> (613)
S8647

>  <Name> (613)
iCRT3

>  <Synonyms> (613)
N/A

>  <Target> (613)
Wnt/¦Â-catenin

>  <Form> (613)
free base

>  <CAS> (613)
901751-47-1

>  <URL> (613)
http://www.selleckchem.com/products/icrt3.html

$$$$

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  1  2  1  0  0  0  0
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 60 66  1  1  0  0  0
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 68 41  1  1  0  0  0
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 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (614)
3504

>  <Formula> (614)
C52H86O21

>  <MolWeight> (614)
1047.22664

>  <Cat> (614)
S5151

>  <Name> (614)
Gypenoside

>  <Synonyms> (614)
N/A

>  <Target> (614)
Others

>  <URL> (614)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/10151915442D

 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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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (615)
3506

>  <Formula> (615)
C21H25ClN2O2

>  <MolWeight> (615)
372.8884

>  <Cat> (615)
S8483

>  <Name> (615)
CBL0137(CBL-0137)

>  <Synonyms> (615)
CBLC137, Curaxin 137

>  <Target> (615)
FACT,p53,NF-¦ÊB 

>  <Form> (615)
hydrochloride

>  <CAS> (615)
1197397-89-9

>  <URL> (615)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/10151915442D

 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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    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
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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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 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> (616)
3510

>  <Formula> (616)
C13H22O3

>  <MolWeight> (616)
226.31198

>  <Cat> (616)
S5139

>  <Name> (616)
Methyl Dihydrojasmonate

>  <Synonyms> (616)
Hedione, Kharismal

>  <Target> (616)
Others

>  <Form> (616)
free base

>  <CAS> (616)
24851-98-7

>  <URL> (616)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/10151915442D

 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
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  3  4  2  0  0  0  0
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  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> (617)
3511

>  <Formula> (617)
C10H16O

>  <MolWeight> (617)
152.23344

>  <Cat> (617)
S5138

>  <Name> (617)
Citral

>  <Synonyms> (617)
Geranialdehyde

>  <Target> (617)
Others

>  <Form> (617)
free base

>  <CAS> (617)
5392-40-5

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

$$$$
S5103 lutein.cdx
csChFnd80/10151915442D

 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
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   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (618)
3516

>  <Formula> (618)
C40H56O2

>  <MolWeight> (618)
568.87144

>  <Cat> (618)
S5103

>  <Name> (618)
lutein

>  <Synonyms> (618)
Xanthophyll, Xantofyl

>  <Target> (618)
Others

>  <Form> (618)
free base

>  <CAS> (618)
127-40-2

>  <URL> (618)
http://www.selleckchem.com/products/iutein.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/10151915442D

 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> (619)
3518

>  <Formula> (619)
C10H18O

>  <MolWeight> (619)
154.24932

>  <Cat> (619)
S3761

>  <Name> (619)
Eucalyptol

>  <Synonyms> (619)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
470-82-6

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

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/10151915442D

 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> (620)
3520

>  <Formula> (620)
C9H8O

>  <MolWeight> (620)
132.15922

>  <Cat> (620)
S3763

>  <Name> (620)
Cinnamaldehyde

>  <Synonyms> (620)
N/A

>  <Target> (620)
TRPA1

>  <Form> (620)
free base

>  <CAS> (620)
14371-10-9

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

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/10151915442D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (621)
3523

>  <Formula> (621)
C5H11NO2Se

>  <MolWeight> (621)
196.10634

>  <Cat> (621)
S3973

>  <Name> (621)
L-SelenoMethionine

>  <Synonyms> (621)
N/A

>  <Target> (621)
ROS

>  <Form> (621)
free base

>  <CAS> (621)
3211-76-5

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

$$$$
ONC212.cdx
csChFnd80/10151915442D

 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> (622)
3524

>  <Formula> (622)
C24H23F3N4O

>  <MolWeight> (622)
440.4608296

>  <Cat> (622)
S8673

>  <Name> (622)
ONC212

>  <Synonyms> (622)
N/A

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <CAS> (622)
1807861-48-8

>  <URL> (622)
http://www.selleckchem.com/products/onc212.html

$$$$
S3871 Muscone.cdx
csChFnd80/10151915442D

 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
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (623)
3533

>  <Formula> (623)
C16H30O

>  <MolWeight> (623)
238.4088

>  <Cat> (623)
S3871

>  <Name> (623)
Muscone

>  <Synonyms> (623)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (623)
Immunology & Inflammation

>  <Form> (623)
free base

>  <CAS> (623)
541-91-3

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

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/10151915442D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (624)
3536

>  <Formula> (624)
C12H20O2

>  <MolWeight> (624)
196.286

>  <Cat> (624)
S3893

>  <Name> (624)
Bornyl acetate

>  <Synonyms> (624)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (624)
Immunology & Inflammation

>  <Form> (624)
free base

>  <CAS> (624)
76-49-3

>  <URL> (624)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
WT161.cdx
csChFnd80/10151915442D

 34 36  0  0  0  0  0  0  0  0999 V2000
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http://www.selleckchem.com/products/wt161.html

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free base

>  <CAS> (626)
314761-14-3

>  <URL> (626)
http://www.selleckchem.com/products/btsa1.html

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H3B-6527.cdx
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3548

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>  <URL> (627)
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3081-61-6

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http://www.selleckchem.com/products/l-theanine.html

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S5144 Neferine.cdx
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  1  3  1  0  0  0  0
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 33 36  1  0  0  0  0
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 35 39  1  0  0  0  0
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 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (629)
3558

>  <Formula> (629)
C38H44N2O6

>  <MolWeight> (629)
624.76576

>  <Cat> (629)
S5144

>  <Name> (629)
Neferine

>  <Synonyms> (629)
(R)-1,2-Dimethoxyaporphine

>  <Target> (629)
Others

>  <Form> (629)
free base

>  <CAS> (629)
2292-16-2

>  <URL> (629)
http://www.selleckchem.com/products/neferine.html

$$$$
Takinib.cdx
csChFnd80/10151915442D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (630)
3565

>  <Formula> (630)
C18H18N4O2

>  <MolWeight> (630)
322.36112

>  <Cat> (630)
S8663

>  <Name> (630)
Takinib

>  <Synonyms> (630)
EDHS-206

>  <Target> (630)
TAK1,IRAK4,IRAK1

>  <Form> (630)
free base

>  <CAS> (630)
1111556-37-6

>  <URL> (630)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/10151915442D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   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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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 26 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (631)
3566

>  <Formula> (631)
C23H27N3O5S2

>  <MolWeight> (631)
489.60758

>  <Cat> (631)
S8661

>  <Name> (631)
CA3

>  <Synonyms> (631)
N/A

>  <Target> (631)
YAP/TEAD interaction

>  <Form> (631)
free base

>  <CAS> (631)
300802-28-2

>  <URL> (631)
http://www.selleckchem.com/products/ca3.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/10151915442D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (632)
3573

>  <Formula> (632)
C6H11NO2S

>  <MolWeight> (632)
161.22204

>  <Cat> (632)
S4791

>  <Name> (632)
S-allyl-L-cysteine

>  <Synonyms> (632)
S-Allylcysteine

>  <Target> (632)
Others

>  <Form> (632)
free base

>  <CAS> (632)
21593-77-1

>  <URL> (632)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/10151915442D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (633)
3598

>  <Formula> (633)
C10H12O5

>  <MolWeight> (633)
212.19928

>  <Cat> (633)
S5113

>  <Name> (633)
Propyl gallate

>  <Synonyms> (633)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (633)
Others

>  <Form> (633)
free base

>  <CAS> (633)
121-79-9

>  <URL> (633)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/10151915442D

  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> (634)
3682

>  <Formula> (634)
Cl2Mn

>  <MolWeight> (634)
125.844049

>  <Cat> (634)
S4827

>  <Name> (634)
Manganese chloride

>  <Synonyms> (634)
N/A

>  <Target> (634)
Others

>  <Form> (634)
free base

>  <CAS> (634)
2145076

>  <URL> (634)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4957 Linalool.cdx
csChFnd80/10151915442D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (635)
3689

>  <Formula> (635)
C10H18O

>  <MolWeight> (635)
154.24932

>  <Cat> (635)
S4957

>  <Name> (635)
Linalool

>  <Synonyms> (635)
Phantol

>  <Target> (635)
NMDAR

>  <Form> (635)
free base

>  <CAS> (635)
78-70-6

>  <URL> (635)
http://selleckchem.com/products/linalool.html

$$$$
KPT-9274.cdx
csChFnd80/10151915442D

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 29 24  1  0  0  0  0
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 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (636)
3694

>  <Formula> (636)
C35H29F3N4O3

>  <MolWeight> (636)
610.6249696

>  <Cat> (636)
S8444

>  <Name> (636)
KPT-9274

>  <Synonyms> (636)
N/A

>  <Target> (636)
NAMPT,PAK

>  <Form> (636)
free base

>  <CAS> (636)
1643913-93-2

>  <URL> (636)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10151915442D

 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
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   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
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M  END
>  <Mol_ID> (637)
3722

>  <Formula> (637)
C20H20N8Na2O5

>  <MolWeight> (637)
498.40294

>  <Cat> (637)
S5097

>  <Name> (637)
Methotrexate disodium

>  <Synonyms> (637)
N/A

>  <Target> (637)
DHFR,Dehydrogenase

>  <Form> (637)
disodium salt

>  <CAS> (637)
7413-34-5

>  <URL> (637)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5215 Abacavir.cdx
csChFnd80/10151915442D

 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
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 10  5  1  1  0  0  0
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M  END
>  <Mol_ID> (638)
3773

>  <Formula> (638)
C14H18N6O

>  <MolWeight> (638)
286.33232

>  <Cat> (638)
S5215

>  <Name> (638)
Abacavir

>  <Synonyms> (638)
N/A

>  <Target> (638)
Reverse Transcriptase

>  <Form> (638)
free base

>  <CAS> (638)
136470-78-5

>  <URL> (638)
http://selleckchem.com/products/abacavir.html

$$$$
bpV (HOpic).cdx
csChFnd80/10151915442D

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 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (639)
3840

>  <Formula> (639)
C6H4K2NO8V

>  <MolWeight> (639)
347.23596

>  <Cat> (639)
S8651

>  <Name> (639)
bpV (HOpic)

>  <Synonyms> (639)
Bisperoxovanadium(HOpic)

>  <Target> (639)
PTEN

>  <Form> (639)
potassium 

>  <CAS> (639)
722494-26-0

>  <URL> (639)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/10151915442D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 15  1  0  0  0  0
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  1 23  1  0  0  0  0
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 14 25  2  0  0  0  0
 12 26  2  0  0  0  0
M  END
>  <Mol_ID> (640)
3841

>  <Formula> (640)
C15H9BrN2O6S2

>  <MolWeight> (640)
457.27576

>  <Cat> (640)
S8250

>  <Name> (640)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (640)
N/A

>  <Target> (640)
Bcl-6

>  <CAS> (640)
301356-95-6

>  <URL> (640)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/10151915442D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
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  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (641)
3846

>  <Formula> (641)
C6H5ClN2O4S

>  <MolWeight> (641)
236.6329

>  <Cat> (641)
S8728

>  <Name> (641)
PK11007

>  <Synonyms> (641)
N/A

>  <Target> (641)
p53

>  <Form> (641)
free base

>  <CAS> (641)
38275-34-2

>  <URL> (641)
http://selleckchem.com/products/pk11007.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/10151915442D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  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
  9  3  1  0  0  0  0
 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
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 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
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 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (642)
3872

>  <Formula> (642)
C17H12N2O2

>  <MolWeight> (642)
276.28938

>  <Cat> (642)
S5327

>  <Name> (642)
Meisoindigo

>  <Synonyms> (642)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (642)
Others

>  <Form> (642)
free base

>  <CAS> (642)
97207-47-1

>  <URL> (642)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5248 Apatinib.cdx
csChFnd80/10151915442D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6294    2.1051    0.0000 N   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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 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
 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
 18 23  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (643)
3884

>  <Formula> (643)
C24H23N5O

>  <MolWeight> (643)
397.47232

>  <Cat> (643)
S5248

>  <Name> (643)
Apatinib

>  <Synonyms> (643)
YN968D1

>  <Target> (643)
VEGFR,c-RET

>  <Form> (643)
free base

>  <CAS> (643)
811803-05-1

>  <URL> (643)
http://selleckchem.com/products/apatinib.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/10151915442D

 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
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 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 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
 19 23  1  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 25  1  0  0  0  0
M  END
>  <Mol_ID> (644)
3939

>  <Formula> (644)
C20H14ClNO4

>  <MolWeight> (644)
367.78246

>  <Cat> (644)
S5452

>  <Name> (644)
Sanguinarine chloride

>  <Synonyms> (644)
N/A

>  <Target> (644)
phosphatase

>  <Form> (644)
chloride 

>  <CAS> (644)
5578-73-4

>  <URL> (644)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/10151915442D

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   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
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    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  3  6  1  0  0  0  0
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 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
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 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> (645)
3945

>  <Formula> (645)
C29H36O15

>  <MolWeight> (645)
624.58714

>  <Cat> (645)
S5458

>  <Name> (645)
Verbascoside

>  <Synonyms> (645)
Acteoside, Kusaginin

>  <Target> (645)
Immunology & Inflammation related

>  <Form> (645)
free base

>  <CAS> (645)
61276-17-3

>  <URL> (645)
http://selleckchem.com/products/verbascoside.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/10151915442D

 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> (646)
4008

>  <Formula> (646)
C7H4O6

>  <MolWeight> (646)
184.10306

>  <Cat> (646)
S5579

>  <Name> (646)
Chelidonic acid

>  <Synonyms> (646)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (646)
Immunology & Inflammation related

>  <Form> (646)
free base

>  <CAS> (646)
99-32-1

>  <URL> (646)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/10151915442D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
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  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (647)
4010

>  <Formula> (647)
C9H14ClN3O5

>  <MolWeight> (647)
279.67756

>  <Cat> (647)
S5582

>  <Name> (647)
Cytarabine hydrochloride

>  <Synonyms> (647)
N/A

>  <Target> (647)
DNA/RNA Synthesis

>  <Form> (647)
hydrochloride 

>  <CAS> (647)
69-74-9

>  <URL> (647)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/10151915442D

 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
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   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
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    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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  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
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 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
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 23 24  2  0  0  0  0
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 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (648)
4053

>  <Formula> (648)
C22H28FN4O6P

>  <MolWeight> (648)
494.4530842

>  <Cat> (648)
S5272

>  <Name> (648)
Toceranib phosphate

>  <Synonyms> (648)
SU11654

>  <Target> (648)
PDGFR¦Â

>  <Form> (648)
phosphate 

>  <CAS> (648)
874819-74-6

>  <URL> (648)
http://selleckchem.com/products/.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/10151915442D

 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
    8.4670    2.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    4.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7728    4.9834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0555    4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    2.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7481    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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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M  END
>  <Mol_ID> (649)
4083

>  <Formula> (649)
C44H44CaN2O8S4

>  <MolWeight> (649)
897.16676

>  <Cat> (649)
S5712

>  <Name> (649)
Zofenopril calcium

>  <Form> (649)
calcium salt

>  <CAS> (649)
81938-43-4 

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (650)
4092

>  <Formula> (650)
C21H25NO4

>  <MolWeight> (650)
355.4275

>  <Cat> (650)
S5559

>  <Name> (650)
Tetrahydropalmatine

>  <Form> (650)
free base

>  <CAS> (650)
2934-97-6

$$$$
Apremilast (CC-10004).cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (651)
4126

>  <Formula> (651)
C22H24N2O7S

>  <MolWeight> (651)
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>  <Cat> (651)
S8034

>  <Name> (651)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (651)
N/A

>  <Target> (651)
PDE

>  <Form> (651)
Free Base

>  <CAS> (651)
608141-41-9

>  <URL> (651)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
>  <Mol_ID> (652)
4174

>  <Cat> (652)
S9410

>  <Name> (652)
Euphorbia factor L1

>  <CAS> (652)
76376-43-7

$$$$
S9412 Flavokawain B.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (653)
4176

>  <Formula> (653)
C17H16O4

>  <MolWeight> (653)
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>  <Cat> (653)
S9412

>  <Name> (653)
Flavokawain B

>  <Form> (653)
free base

>  <CAS> (653)
1775-97-9

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/10151915442D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (654)
4262

>  <Formula> (654)
C21H20O6

>  <MolWeight> (654)
368.3799

>  <Cat> (654)
S9080

>  <Name> (654)
Anhydroicaritin

>  <Form> (654)
free base

>  <CAS> (654)
118525-40-9

$$$$
S9090 Corilagin.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (655)
4272

>  <Formula> (655)
C27H22O18

>  <MolWeight> (655)
634.45278

>  <Cat> (655)
S9090

>  <Name> (655)
Corilagin

>  <Form> (655)
free base

>  <CAS> (655)
23094-69-1

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (656)
4279

>  <Formula> (656)
C32H50O5

>  <MolWeight> (656)
514.7364

>  <Cat> (656)
S9097

>  <Name> (656)
Alisol B Acetate

>  <Form> (656)
free base

>  <CAS> (656)
26575-95-1

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (657)
4290

>  <Formula> (657)
C39H64O13

>  <MolWeight> (657)
740.91766

>  <Cat> (657)
S9108

>  <Name> (657)
Timosaponin A3

>  <Form> (657)
free base

>  <CAS> (657)
41059-79-4

$$$$
S9141 Berbamine.cdx
csChFnd80/10151915442D

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M  END
>  <Mol_ID> (658)
4322

>  <Formula> (658)
C37H40N2O6

>  <MolWeight> (658)
608.7233

>  <Cat> (658)
S9141

>  <Name> (658)
Berbamine

>  <Form> (658)
free base

>  <CAS> (658)
478-61-5

$$$$
S9276 Alisol B.cdx
csChFnd80/10151915442D

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>  <Mol_ID> (659)
4451

>  <Formula> (659)
C30H48O4

>  <MolWeight> (659)
472.69972

>  <Cat> (659)
S9276

>  <Name> (659)
Alisol B

>  <Form> (659)
free base

>  <CAS> (659)
18649-93-9

$$$$
>  <Mol_ID> (660)
4454

>  <Cat> (660)
S9279

>  <Name> (660)
Euphorbia factor L3

>  <Form> (660)
free base

>  <CAS> (660)
218916-52-0

$$$$
S9315 Praeruptorin A.cdx
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3420-72-2

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$$$$
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854001-07-3

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$$$$
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (665)
4657

>  <Formula> (665)
C21H33N3O4

>  <MolWeight> (665)
391.50442

>  <Cat> (665)
S8660

>  <Name> (665)
GI254023X

>  <Synonyms> (665)
GI 4023

>  <Target> (665)
Immunology & Inflammation related

>  <Form> (665)
free base

>  <CAS> (665)
260264-93-5

>  <URL> (665)
http://selleckchem.com/products/gi254023x.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10151915442D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
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 18 19  1  0  0  0  0
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 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> (666)
4677

>  <Formula> (666)
C20H21N3O2

>  <MolWeight> (666)
335.39964

>  <Cat> (666)
S8049

>  <Name> (666)
Tubastatin A

>  <Target> (666)
others

>  <CAS> (666)
1252003-15-8

>  <URL> (666)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/10151915442D

 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
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   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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> (667)
4810

>  <Formula> (667)
C16H17BrN2S

>  <MolWeight> (667)
349.28858

>  <Cat> (667)
S5791

>  <Name> (667)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (667)
N/A

>  <Target> (667)
p53

>  <Form> (667)
hydrobromide 

>  <CAS> (667)
511296-88-1

>  <URL> (667)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/10151915442D

 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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  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
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 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> (668)
4815

>  <Formula> (668)
C15H11Cl2NO3

>  <MolWeight> (668)
324.15874

>  <Cat> (668)
S5800

>  <Name> (668)
Alda 1

>  <Synonyms> (668)
N/A

>  <Target> (668)
Dehydrogenase

>  <Form> (668)
Free Base

>  <CAS> (668)
349438-38-6

>  <URL> (668)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/10151915442D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (669)
4825

>  <Formula> (669)
C5H10ClN3S

>  <MolWeight> (669)
179.671

>  <Cat> (669)
S5811

>  <Name> (669)
Kevetrin hydrochloride

>  <Synonyms> (669)
Thioureidobutyronitrile HCl

>  <Target> (669)
p53

>  <Form> (669)
hydrochloride

>  <CAS> (669)
66592-89-0

>  <URL> (669)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/10151915442D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  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  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (670)
4879

>  <Formula> (670)
C8H16N2O4

>  <MolWeight> (670)
204.22364

>  <Cat> (670)
S5905

>  <Name> (670)
Suberohydroxamic acid

>  <Synonyms> (670)
suberic bishydroxamic acid

>  <Target> (670)
HDAC

>  <Form> (670)
Free Base

>  <CAS> (670)
38937-66-5

>  <URL> (670)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/10151915442D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
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 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (671)
4885

>  <Formula> (671)
C21H16N2O2S

>  <MolWeight> (671)
360.42894

>  <Cat> (671)
S5913

>  <Name> (671)
Cambinol

>  <Synonyms> (671)
N/A

>  <Target> (671)
TNF-alpha

>  <Form> (671)
Free Base

>  <CAS> (671)
14513-15-6

>  <URL> (671)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/10151915442D

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>  <Mol_ID> (672)
4892

>  <Formula> (672)
C24H24N2O3

>  <MolWeight> (672)
388.45896

>  <Cat> (672)
S5920

>  <Name> (672)
CA-5f

>  <Synonyms> (672)
N/A

>  <Target> (672)
Autophagy

>  <Form> (672)
Free Base

>  <CAS> (672)
1370032-19-1

>  <URL> (672)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/10151915442D

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>  <Mol_ID> (673)
4902

>  <Formula> (673)
C13H15N3O2S

>  <MolWeight> (673)
277.3421

>  <Cat> (673)
S5933

>  <Name> (673)
K 858

>  <Synonyms> (673)
N/A

>  <Target> (673)
Kinesin

>  <Form> (673)
Free Base

>  <CAS> (673)
72926-24-0

>  <URL> (673)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/10151915442D

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>  <Mol_ID> (674)
4917

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>  <MolWeight> (674)
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>  <Synonyms> (674)
Necrostatin-1 stable

>  <Target> (674)
TNF-alpha

>  <Form> (674)
Free Base

>  <CAS> (674)
852391-15-2

>  <URL> (674)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/10151915442D

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4923

>  <Formula> (675)
C20H21N3O5S

>  <MolWeight> (675)
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>  <Cat> (675)
S8714

>  <Name> (675)
INCB057643

>  <Synonyms> (675)
N/A

>  <Target> (675)
Epigenetic Reader Do

>  <Form> (675)
Free Base

>  <CAS> (675)
1820889-23-3

>  <URL> (675)
http://www.selleckchem.com/products/incb057643.html

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N/A

>  <Target> (676)
Others

>  <Form> (676)
Free Base

>  <CAS> (676)
1570496-34-2

>  <URL> (676)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/10151915442D

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4930

>  <Formula> (677)
C30H30O12

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>  <Cat> (677)
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PHY34

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N/A

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Autophagy

>  <Form> (677)
Free Base

>  <CAS> (677)
2130033-55-3

>  <URL> (677)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/10151915442D

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4935

>  <Formula> (678)
C19H15N3O6S

>  <MolWeight> (678)
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>  <Cat> (678)
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>  <Name> (678)
Alofanib(RPT835)

>  <Synonyms> (678)
N/A

>  <Target> (678)
FGFR

>  <Form> (678)
Free Base

>  <CAS> (678)
1612888-66-0

>  <URL> (678)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

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>  <Synonyms> (679)
N/A

>  <Target> (679)
Bcl-2

>  <Form> (679)
Free Base

>  <CAS> (679)
1448584-12-0

>  <URL> (679)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

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C26H23FN8O

>  <MolWeight> (680)
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>  <Cat> (680)
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N/A

>  <Target> (680)
Autophagy

>  <Form> (680)
Free Base

>  <CAS> (680)
1807988-47-1

>  <URL> (680)
http://www.selleckchem.com/products/iitz-01.html

$$$$

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4946

>  <Formula> (681)
C24H24N4O

>  <MolWeight> (681)
384.47356

>  <Cat> (681)
S8775

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HS-1371

>  <Synonyms> (681)
N/A

>  <Target> (681)
Serine/threonin kina

>  <Form> (681)
Free Base

>  <CAS> (681)
2158197-70-5

>  <URL> (681)
http://www.selleckchem.com/products/hs-1371.html

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4949

>  <Formula> (682)
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>  <MolWeight> (682)
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>  <Cat> (682)
S8789

>  <Name> (682)
SSE15206

>  <Synonyms> (682)
N/A

>  <Target> (682)
Microtubule Associat

>  <Form> (682)
Free Base

>  <CAS> (682)
1370046-40-4

>  <URL> (682)
http://www.selleckchem.com/products/sse15206.html

$$$$

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M  END
>  <Mol_ID> (683)
5004

>  <Formula> (683)
C44H64O24

>  <MolWeight> (683)
976.96456

>  <Cat> (683)
S9511

>  <Name> (683)
Crocin I

>  <Synonyms> (683)
N/A

>  <Target> (683)
Others

>  <Form> (683)
Free Base

>  <CAS> (683)
94238-00-3

>  <URL> (683)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/10151915442D

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M  END
>  <Mol_ID> (684)
5012

>  <Formula> (684)
C30H48O4

>  <MolWeight> (684)
472.69972

>  <Cat> (684)
S9562

>  <Name> (684)
Pomolic acid

>  <Synonyms> (684)
N/A

>  <Target> (684)
Others

>  <Form> (684)
Free Base

>  <CAS> (684)
13849-91-7

>  <URL> (684)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/10151915442D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (685)
5136

>  <Formula> (685)
C7H9N5

>  <MolWeight> (685)
163.17986

>  <Cat> (685)
S6088

>  <Name> (685)
6-(Dimethylamino)purine

>  <Synonyms> (685)
N,N-Dimethyladenine

>  <Target> (685)
Serine/threonin kina

>  <Form> (685)
free base

>  <CAS> (685)
938-55-6

>  <URL> (685)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/10151915442D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (686)
5192

>  <Formula> (686)
C5H8O3

>  <MolWeight> (686)
116.11522

>  <Cat> (686)
S6243

>  <Name> (686)
Ethyl pyruvate

>  <Synonyms> (686)
CTI-01

>  <Target> (686)
Immunology & Inflamm

>  <Form> (686)
free base

>  <CAS> (686)
617-35-6

>  <URL> (686)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/10151915442D

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free base

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1116743-46-4

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http://www.selleck.cn/products/sar125844.html

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free base

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1799711-21-9

>  <URL> (688)
http://www.selleck.cn/products/bet1.html

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>  <URL> (689)
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free base

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2226735-55-1

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http://www.selleck.cn/products/gsk547.html

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1462249-75-7

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http://www.selleck.cn/products/pfk158.html

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1872387-43-3

>  <URL> (693)
http://www.selleck.cn/products/dc661.html

$$$$
